Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PBE1PBE_opt_methanol.com Output=isavuconazole_2113413_PBE1PBE_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-20188.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= 20190. 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=methanol) ---------------------------------------------------------------------- 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=3,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=3,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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 = 0.01010 SCF Done: E(RPBE1PBE) = -1753.10120396 A.U. after 19 cycles NFock= 19 Conv=0.78D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11170 -24.79965 -24.79957 -19.27011 -14.49926 Alpha occ. eigenvalues -- -14.43559 -14.43075 -14.41335 -14.39889 -10.35003 Alpha occ. eigenvalues -- -10.33784 -10.32705 -10.32033 -10.31519 -10.31213 Alpha occ. eigenvalues -- -10.30577 -10.30246 -10.29953 -10.29620 -10.29305 Alpha occ. eigenvalues -- -10.28524 -10.28306 -10.28005 -10.27243 -10.27163 Alpha occ. eigenvalues -- -10.26784 -10.26318 -10.25457 -10.24842 -10.22647 Alpha occ. eigenvalues -- -8.07884 -6.01565 -6.01198 -6.00990 -1.26056 Alpha occ. eigenvalues -- -1.25531 -1.12319 -1.10317 -1.02979 -0.94736 Alpha occ. eigenvalues -- -0.94478 -0.91557 -0.90094 -0.88009 -0.86264 Alpha occ. eigenvalues -- -0.85927 -0.83366 -0.80002 -0.79809 -0.77473 Alpha occ. eigenvalues -- -0.76791 -0.74430 -0.69478 -0.68207 -0.65758 Alpha occ. eigenvalues -- -0.65495 -0.64087 -0.63419 -0.62350 -0.61478 Alpha occ. eigenvalues -- -0.59750 -0.58640 -0.57215 -0.56438 -0.55760 Alpha occ. eigenvalues -- -0.54682 -0.53697 -0.52255 -0.51802 -0.51096 Alpha occ. eigenvalues -- -0.49567 -0.48947 -0.48625 -0.47959 -0.47507 Alpha occ. eigenvalues -- -0.46839 -0.46166 -0.45734 -0.45265 -0.45230 Alpha occ. eigenvalues -- -0.44355 -0.44130 -0.43332 -0.43018 -0.42699 Alpha occ. eigenvalues -- -0.42288 -0.40353 -0.40211 -0.39216 -0.38719 Alpha occ. eigenvalues -- -0.38422 -0.38050 -0.37701 -0.36560 -0.35567 Alpha occ. eigenvalues -- -0.35157 -0.33705 -0.33266 -0.32664 -0.32033 Alpha occ. eigenvalues -- -0.31025 -0.30160 -0.29044 -0.28400 -0.27303 Alpha occ. eigenvalues -- -0.26735 -0.24829 -0.19359 Alpha virt. eigenvalues -- -0.15411 -0.07204 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0.57102 0.57866 0.58265 0.58563 Alpha virt. eigenvalues -- 0.59304 0.59493 0.59909 0.60190 0.60690 Alpha virt. eigenvalues -- 0.61097 0.61896 0.62412 0.63040 0.63231 Alpha virt. eigenvalues -- 0.64527 0.65008 0.65623 0.65962 0.66252 Alpha virt. eigenvalues -- 0.66798 0.67391 0.67440 0.68066 0.68950 Alpha virt. eigenvalues -- 0.70862 0.71200 0.71396 0.72123 0.72957 Alpha virt. eigenvalues -- 0.73027 0.73757 0.74526 0.75428 0.76444 Alpha virt. eigenvalues -- 0.76682 0.77609 0.78071 0.78446 0.79235 Alpha virt. eigenvalues -- 0.79333 0.79857 0.80433 0.80636 0.81140 Alpha virt. eigenvalues -- 0.82742 0.83062 0.83298 0.83922 0.84220 Alpha virt. eigenvalues -- 0.84696 0.85196 0.86629 0.86738 0.87192 Alpha virt. eigenvalues -- 0.87545 0.88365 0.88697 0.89288 0.89703 Alpha virt. eigenvalues -- 0.90440 0.90942 0.91427 0.92038 0.93090 Alpha virt. eigenvalues -- 0.93635 0.94705 0.95019 0.95814 0.97112 Alpha virt. eigenvalues -- 0.97605 0.98828 0.99642 1.00191 1.01375 Alpha virt. eigenvalues -- 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2 F 0.000000 -0.000000 -0.000000 -0.000713 0.000189 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017434 4 O 0.000000 0.000000 0.004314 0.007950 -0.000000 0.002690 5 H 0.000000 0.000000 -0.000157 0.000380 -0.000000 -0.000031 6 N 0.000000 -0.041127 -0.029713 0.000014 0.000000 -0.000000 7 N 0.000000 -0.047685 0.002971 -0.000050 -0.000000 -0.000008 8 N 0.000000 0.005397 -0.040809 0.000141 -0.000000 0.000029 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001162 10 N 0.897664 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.405210 0.005574 -0.000012 0.000000 -0.000000 12 C 0.000000 0.006049 0.391980 0.000736 -0.000000 -0.000005 13 C 0.000000 -0.000132 0.001961 -0.000758 0.000001 -0.001404 14 C 0.000000 0.000003 -0.000274 -0.008973 0.000013 -0.023609 15 C -0.000000 0.000003 0.000099 -0.042295 0.000489 -0.008983 16 C 0.000000 0.000005 0.000051 0.360823 0.005106 -0.000218 17 C 0.000000 0.000002 0.000000 -0.016737 -0.044139 0.000009 18 C -0.000000 0.000000 0.000000 0.006027 0.368148 -0.000014 19 C -0.000000 0.000000 0.000000 0.000060 -0.030709 0.000182 20 C 0.000000 -0.000000 -0.000005 0.003256 0.002736 -0.000025 21 C -0.000000 -0.000000 0.000038 0.000599 0.000003 0.350124 22 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000000 -0.026937 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000047 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000432 25 C 0.001069 -0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005015 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040595 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.248691 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040645 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004604 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.649628 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.504920 -0.000104 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000104 0.469462 0.000072 0.000000 -0.000001 34 H -0.000000 0.000000 0.000072 0.524813 -0.000131 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000131 0.542502 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.469866 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000192 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005070 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005232 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000170 -0.000000 -0.000000 0.000000 -0.000000 0.000081 42 H 0.000000 -0.000021 -0.000089 -0.000000 -0.000000 0.000472 43 H 0.000000 0.000005 0.000999 -0.000007 -0.000000 0.000116 37 38 39 40 41 42 1 S -0.025957 0.000001 -0.000000 -0.000000 0.000092 -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 0.012177 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002887 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000200 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000179 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004529 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.030021 9 N 0.003718 0.000023 0.000001 -0.000004 0.015906 0.000002 10 N 0.000000 -0.000000 0.000522 0.000501 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000033 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 0.375323 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.029905 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005887 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000058 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000010 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 0.000082 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001193 21 C -0.000074 0.000000 0.000000 -0.000000 -0.000036 -0.000755 22 C 0.002430 -0.000002 -0.000000 0.000000 -0.000310 0.000156 23 C 0.361857 0.004227 0.000005 0.000001 0.000575 0.000000 24 C -0.006605 -0.009902 -0.000163 -0.000157 -0.011196 0.000000 25 C -0.004541 -0.034921 0.002594 0.002795 -0.039245 0.000000 26 C 0.002286 0.374805 -0.026316 0.000460 0.004284 0.000000 27 C 0.000069 -0.028986 0.380782 0.003774 0.000417 -0.000000 28 C 0.000001 0.003301 -0.038764 -0.039670 0.003406 0.000000 29 C 0.000001 0.000491 0.003686 0.381364 -0.031573 -0.000000 30 C -0.000163 0.004170 0.000530 -0.026696 0.378422 -0.000000 31 C 0.000000 -0.000192 -0.005070 -0.005232 -0.000170 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 -0.000089 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 0.000081 0.000472 37 H 0.431998 0.002451 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002451 0.519049 -0.004020 0.000014 -0.000127 0.000000 39 H -0.000002 -0.004020 0.504602 -0.000127 0.000014 0.000000 40 H 0.000000 0.000014 -0.000127 0.506624 -0.003954 0.000000 41 H -0.000008 -0.000127 0.000014 -0.003954 0.506669 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486017 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016487 43 1 S 0.000950 2 F -0.000000 3 F 0.000132 4 O -0.001360 5 H -0.000288 6 N 0.000107 7 N 0.002496 8 N -0.036350 9 N -0.000022 10 N 0.000000 11 C -0.000212 12 C -0.000886 13 C 0.388229 14 C -0.040455 15 C 0.005840 16 C 0.000012 17 C -0.000001 18 C 0.000000 19 C -0.000001 20 C 0.000009 21 C -0.002516 22 C 0.001015 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 0.000999 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 -0.016487 43 H 0.497265 Mulliken charges: 1 1 S 0.424642 2 F -0.298578 3 F -0.307283 4 O -0.565413 5 H 0.357860 6 N -0.518260 7 N -0.285846 8 N -0.304702 9 N -0.501054 10 N -0.526773 11 C 0.184963 12 C 0.286733 13 C -0.072930 14 C 0.146617 15 C -0.024477 16 C -0.232375 17 C 0.344727 18 C -0.231119 19 C -0.186967 20 C 0.310068 21 C -0.071687 22 C 0.046035 23 C -0.357218 24 C 0.290290 25 C 0.046661 26 C -0.151749 27 C -0.115279 28 C 0.037406 29 C -0.109901 30 C -0.135046 31 C 0.285233 32 H 0.167474 33 H 0.193599 34 H 0.164918 35 H 0.155800 36 H 0.214408 37 H 0.232539 38 H 0.169617 39 H 0.181728 40 H 0.180308 41 H 0.176754 42 H 0.196865 43 H 0.201413 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.424642 2 F -0.298578 3 F -0.307283 4 O -0.207554 6 N -0.518260 7 N -0.285846 8 N -0.304702 9 N -0.501054 10 N -0.526773 11 C 0.352437 12 C 0.480332 13 C 0.325348 14 C 0.146617 15 C -0.024477 16 C -0.067457 17 C 0.344727 18 C -0.075319 19 C -0.186967 20 C 0.310068 21 C 0.142721 22 C 0.046035 23 C -0.124678 24 C 0.290290 25 C 0.046661 26 C 0.017868 27 C 0.066449 28 C 0.037406 29 C 0.070406 30 C 0.041708 31 C 0.285233 Electronic spatial extent (au): = 101894.7291 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4253 Y= -9.4678 Z= 6.1223 Tot= 11.2829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.2152 YY= -316.9153 ZZ= -185.2002 XY= -8.3856 XZ= 39.4429 YZ= -39.7364 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.8950 YY= -88.8051 ZZ= 42.9100 XY= -8.3856 XZ= 39.4429 YZ= -39.7364 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1148.4782 YYY= -5659.3090 ZZZ= -5205.3901 XYY= -533.3440 XXY= -1394.3665 XXZ= -1150.4778 XZZ= 75.3716 YZZ= -2353.6492 YYZ= -2072.4966 XYZ= 203.9531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7771.8998 YYYY= -80966.3105 ZZZZ= -110936.7918 XXXY= -8329.7288 XXXZ= -5393.4458 YYYX= -10286.4644 YYYZ= -38241.7369 ZZZX= -803.6697 ZZZY= -52345.4887 XXYY= -12370.4312 XXZZ= -12447.9533 YYZZ= -36126.6570 XXYZ= -9008.4544 YYXZ= -881.7487 ZZXY= 97.7962 N-N= 2.805172138110D+03 E-N=-9.714850657872D+03 KE= 1.741002536764D+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 -0.001583064 0.001664584 0.005200221 2 9 -0.001917825 -0.003036837 -0.003170573 3 9 0.003284898 0.002969221 0.002938324 4 8 -0.002690497 0.002228113 0.000039448 5 1 0.002766420 -0.001028268 -0.000379224 6 7 0.000312644 0.001569031 -0.002478698 7 7 0.000025823 -0.001893619 -0.000375851 8 7 -0.000600561 -0.002215357 -0.001690826 9 7 -0.000676446 0.000155286 0.002961105 10 7 -0.000303349 0.000456525 0.001057179 11 6 0.000800464 0.001644323 -0.003458872 12 6 -0.001247612 0.000393443 0.005931651 13 6 0.001118891 0.000743165 0.004069077 14 6 -0.002180807 -0.005068778 -0.001754566 15 6 0.003081064 0.000730198 0.003026764 16 6 0.000687860 -0.001488686 -0.001759608 17 6 0.000835568 0.003745584 0.003446309 18 6 -0.001133874 -0.007093462 0.000164554 19 6 0.003360888 0.015501998 0.002669152 20 6 -0.007384258 -0.009812312 -0.007194818 21 6 0.000012766 0.000009114 0.002112949 22 6 0.000556640 -0.003470642 -0.002147587 23 6 0.002205082 -0.003887767 -0.006903023 24 6 0.000085252 0.006572620 -0.000936989 25 6 -0.000337803 0.000350082 0.000776522 26 6 0.000409082 -0.002058629 -0.000484434 27 6 -0.000307421 -0.000744712 0.001658886 28 6 0.000371834 -0.000752422 -0.001184913 29 6 -0.000253122 0.002358207 0.000097321 30 6 0.000026293 0.000435890 -0.000215935 31 6 0.000482088 -0.000595480 -0.001728940 32 1 0.000089516 0.000094840 -0.000102634 33 1 0.000113472 0.000573341 0.000333340 34 1 -0.000436961 0.000126117 0.001057777 35 1 0.000116157 0.000045521 -0.000718758 36 1 0.000400753 0.000250798 0.000001347 37 1 0.000295965 -0.000193996 -0.000353277 38 1 -0.000290396 0.000624474 0.000471436 39 1 0.000195821 -0.000221155 -0.000765426 40 1 0.000177584 -0.000277524 -0.000564202 41 1 -0.000286630 0.000348791 0.000764440 42 1 0.000129921 -0.000551692 0.000357664 43 1 -0.000312120 0.000800070 -0.000766313 ------------------------------------------------------------------- Cartesian Forces: Max 0.015501998 RMS 0.002735296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009265750 RMS 0.001448325 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=-1.76790334D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03613292 RMS(Int)= 0.00053511 Iteration 2 RMS(Cart)= 0.00083971 RMS(Int)= 0.00002433 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35590 -0.00187 0.00000 -0.00666 -0.00666 3.34925 R2 3.21010 -0.00604 0.00000 -0.01681 -0.01682 3.19328 R3 2.52925 0.00468 0.00000 0.00811 0.00811 2.53736 R4 2.56311 0.00530 0.00000 0.00984 0.00984 2.57294 R5 1.83227 -0.00255 0.00000 -0.00476 -0.00476 1.82751 R6 2.66746 -0.00117 0.00000 -0.00267 -0.00267 2.66479 R7 2.56706 0.00017 0.00000 0.00070 0.00070 2.56776 R8 2.48652 0.00458 0.00000 0.00740 0.00740 2.49392 R9 2.55225 0.00138 0.00000 0.00214 0.00214 2.55439 R10 2.49260 0.00048 0.00000 0.00085 0.00085 2.49345 R11 2.55000 -0.00306 0.00000 -0.00580 -0.00580 2.54420 R12 2.71645 0.00160 0.00000 0.00398 0.00398 2.72044 R13 2.52493 0.00147 0.00000 0.00259 0.00260 2.52753 R14 2.54130 -0.00344 0.00000 -0.00602 -0.00602 2.53529 R15 2.19514 0.00119 0.00000 0.00094 0.00094 2.19608 R16 2.04419 0.00015 0.00000 0.00041 0.00041 2.04460 R17 2.04270 -0.00033 0.00000 -0.00091 -0.00091 2.04179 R18 2.92038 0.00018 0.00000 0.00062 0.00062 2.92101 R19 2.05778 -0.00045 0.00000 -0.00128 -0.00128 2.05650 R20 2.06828 -0.00110 0.00000 -0.00319 -0.00319 2.06508 R21 2.96636 0.00026 0.00000 0.00099 0.00099 2.96735 R22 2.78523 -0.00008 0.00000 -0.00024 -0.00024 2.78500 R23 2.64224 -0.00073 0.00000 -0.00191 -0.00195 2.64030 R24 2.63719 0.00099 0.00000 0.00221 0.00220 2.63939 R25 2.62190 -0.00031 0.00000 -0.00103 -0.00106 2.62084 R26 2.04832 -0.00018 0.00000 -0.00051 -0.00051 2.04781 R27 2.64455 0.00068 0.00000 0.00141 0.00142 2.64597 R28 2.58792 0.00611 0.00000 0.01223 0.01226 2.60018 R29 2.05760 0.00035 0.00000 0.00100 0.00100 2.05860 R30 2.57365 0.00237 0.00000 0.00486 0.00488 2.57853 R31 2.62183 -0.00247 0.00000 -0.00514 -0.00514 2.61669 R32 2.05016 0.00025 0.00000 0.00071 0.00071 2.05087 R33 2.63287 0.00452 0.00000 0.00963 0.00962 2.64249 R34 2.04407 -0.00009 0.00000 -0.00024 -0.00024 2.04383 R35 2.78003 -0.00010 0.00000 -0.00028 -0.00028 2.77975 R36 2.64663 0.00058 0.00000 0.00127 0.00127 2.64790 R37 2.64748 0.00098 0.00000 0.00213 0.00213 2.64961 R38 2.61786 -0.00042 0.00000 -0.00084 -0.00084 2.61701 R39 2.05192 -0.00071 0.00000 -0.00200 -0.00200 2.04992 R40 2.64701 0.00068 0.00000 0.00151 0.00151 2.64852 R41 2.05066 -0.00047 0.00000 -0.00133 -0.00133 2.04933 R42 2.64724 0.00067 0.00000 0.00146 0.00146 2.64871 R43 2.70224 -0.00070 0.00000 -0.00170 -0.00170 2.70055 R44 2.61763 -0.00088 0.00000 -0.00185 -0.00185 2.61578 R45 2.05088 -0.00037 0.00000 -0.00105 -0.00105 2.04982 R46 2.04977 -0.00041 0.00000 -0.00115 -0.00115 2.04862 A1 1.55260 -0.00030 0.00000 -0.00181 -0.00184 1.55076 A2 1.88778 0.00274 0.00000 0.01695 0.01695 1.90473 A3 1.78502 0.00114 0.00000 0.00654 0.00654 1.79156 A4 1.78229 0.00222 0.00000 0.00824 0.00825 1.79053 A5 1.91464 -0.00017 0.00000 -0.00160 -0.00161 1.91303 A6 2.10542 0.00158 0.00000 0.00682 0.00682 2.11224 A7 2.26193 -0.00141 0.00000 -0.00506 -0.00506 2.25687 A8 1.96088 -0.00171 0.00000 -0.00637 -0.00636 1.95452 A9 2.01551 -0.00257 0.00000 -0.01045 -0.01045 2.00506 A10 2.14816 0.00132 0.00000 0.00542 0.00542 2.15358 A11 2.11949 0.00125 0.00000 0.00503 0.00503 2.12452 A12 1.92729 -0.00062 0.00000 -0.00273 -0.00273 1.92455 A13 2.21361 0.00088 0.00000 0.00489 0.00489 2.21850 A14 2.14229 -0.00026 0.00000 -0.00216 -0.00216 2.14013 A15 1.96450 -0.00177 0.00000 -0.00793 -0.00793 1.95657 A16 1.87400 0.00077 0.00000 0.00508 0.00509 1.87909 A17 1.91244 0.00028 0.00000 -0.00101 -0.00101 1.91143 A18 1.91953 0.00048 0.00000 0.00320 0.00321 1.92274 A19 1.87984 0.00070 0.00000 0.00275 0.00274 1.88258 A20 1.91348 -0.00045 0.00000 -0.00214 -0.00215 1.91133 A21 1.83540 -0.00007 0.00000 0.00046 0.00050 1.83590 A22 1.94216 0.00020 0.00000 0.00768 0.00767 1.94983 A23 1.95232 0.00102 0.00000 0.01002 0.01001 1.96232 A24 1.92756 0.00034 0.00000 -0.00177 -0.00183 1.92573 A25 1.96063 -0.00146 0.00000 -0.01425 -0.01426 1.94637 A26 1.84794 -0.00002 0.00000 -0.00204 -0.00213 1.84580 A27 2.09101 -0.00079 0.00000 -0.00263 -0.00262 2.08839 A28 2.11577 0.00164 0.00000 0.00699 0.00700 2.12277 A29 2.07438 -0.00086 0.00000 -0.00422 -0.00424 2.07014 A30 2.08699 -0.00101 0.00000 -0.00626 -0.00635 2.08063 A31 2.12966 -0.00001 0.00000 0.00057 0.00053 2.13019 A32 2.06332 0.00105 0.00000 0.00720 0.00716 2.07048 A33 2.07167 -0.00151 0.00000 -0.00488 -0.00495 2.06672 A34 2.09142 0.00028 0.00000 0.00218 0.00211 2.09353 A35 2.11776 0.00127 0.00000 0.00414 0.00406 2.12183 A36 2.03981 0.00349 0.00000 0.01616 0.01614 2.05595 A37 2.08208 -0.00189 0.00000 -0.00829 -0.00841 2.07367 A38 2.15807 -0.00154 0.00000 -0.00610 -0.00622 2.15185 A39 2.15564 -0.00927 0.00000 -0.03546 -0.03533 2.12031 A40 2.07592 -0.00271 0.00000 -0.01094 -0.01098 2.06494 A41 2.12044 -0.00366 0.00000 -0.01473 -0.01476 2.10567 A42 2.08570 0.00639 0.00000 0.02598 0.02602 2.11172 A43 2.23133 0.00027 0.00000 0.00127 0.00124 2.23257 A44 2.04679 -0.00028 0.00000 -0.00142 -0.00145 2.04534 A45 2.00491 0.00001 0.00000 0.00039 0.00036 2.00527 A46 1.96493 0.00156 0.00000 0.00615 0.00614 1.97107 A47 2.18869 0.00011 0.00000 0.00028 0.00027 2.18896 A48 2.12854 -0.00168 0.00000 -0.00687 -0.00688 2.12166 A49 1.94459 0.00096 0.00000 0.00401 0.00399 1.94858 A50 2.10284 -0.00095 0.00000 -0.00490 -0.00489 2.09795 A51 2.23569 -0.00002 0.00000 0.00084 0.00085 2.23654 A52 2.00168 -0.00051 0.00000 -0.00190 -0.00192 1.99976 A53 2.08921 0.00117 0.00000 0.00460 0.00460 2.09382 A54 2.19222 -0.00066 0.00000 -0.00264 -0.00264 2.18958 A55 2.12666 -0.00138 0.00000 -0.00556 -0.00556 2.12110 A56 2.08050 0.00036 0.00000 0.00133 0.00133 2.08183 A57 2.07602 0.00102 0.00000 0.00423 0.00423 2.08025 A58 2.10802 -0.00067 0.00000 -0.00275 -0.00275 2.10527 A59 2.10336 0.00078 0.00000 0.00410 0.00410 2.10746 A60 2.07176 -0.00010 0.00000 -0.00133 -0.00133 2.07043 A61 2.09204 -0.00068 0.00000 -0.00273 -0.00273 2.08931 A62 2.10237 -0.00035 0.00000 -0.00288 -0.00288 2.09948 A63 2.08878 0.00103 0.00000 0.00561 0.00561 2.09439 A64 2.09036 0.00156 0.00000 0.00646 0.00646 2.09682 A65 2.09443 -0.00057 0.00000 -0.00241 -0.00241 2.09203 A66 2.09839 -0.00099 0.00000 -0.00405 -0.00405 2.09434 A67 2.09342 -0.00109 0.00000 -0.00471 -0.00471 2.08872 A68 2.08817 0.00109 0.00000 0.00574 0.00574 2.09392 A69 2.10159 -0.00000 0.00000 -0.00104 -0.00104 2.10055 A70 2.10650 -0.00015 0.00000 -0.00050 -0.00050 2.10599 A71 2.07281 0.00088 0.00000 0.00523 0.00523 2.07804 A72 2.10387 -0.00073 0.00000 -0.00473 -0.00473 2.09915 A73 3.13994 0.00011 0.00000 0.00576 0.00576 3.14570 A74 3.14127 0.00001 0.00000 0.00030 0.00030 3.14157 D1 -0.00311 -0.00012 0.00000 -0.00819 -0.00819 -0.01130 D2 3.09033 -0.00037 0.00000 -0.01836 -0.01841 3.07192 D3 -0.00454 0.00018 0.00000 0.01084 0.01081 0.00627 D4 3.12615 0.00013 0.00000 0.00637 0.00635 3.13250 D5 -2.90331 -0.00039 0.00000 0.00595 0.00596 -2.89735 D6 -0.81603 0.00008 0.00000 0.00820 0.00817 -0.80786 D7 1.24700 0.00085 0.00000 0.01731 0.01734 1.26434 D8 0.00335 -0.00009 0.00000 -0.00318 -0.00317 0.00018 D9 3.13754 -0.00007 0.00000 -0.00251 -0.00251 3.13503 D10 -0.00673 0.00005 0.00000 0.00192 0.00193 -0.00480 D11 3.13296 0.00016 0.00000 0.00597 0.00598 3.13895 D12 -0.00553 -0.00006 0.00000 -0.00159 -0.00159 -0.00712 D13 -3.09932 -0.00006 0.00000 -0.00465 -0.00467 -3.10398 D14 0.00134 0.00009 0.00000 0.00299 0.00298 0.00432 D15 -3.13298 0.00006 0.00000 0.00233 0.00233 -3.13066 D16 0.00817 -0.00001 0.00000 -0.00031 -0.00031 0.00786 D17 -3.13162 -0.00012 0.00000 -0.00417 -0.00415 -3.13577 D18 3.09637 0.00011 0.00000 0.00355 0.00354 3.09991 D19 -0.04342 -0.00001 0.00000 -0.00031 -0.00031 -0.04373 D20 1.77852 0.00006 0.00000 0.00273 0.00272 1.78124 D21 -0.33638 0.00003 0.00000 0.00020 0.00020 -0.33618 D22 -2.41344 -0.00002 0.00000 0.00038 0.00038 -2.41306 D23 -1.30465 -0.00001 0.00000 -0.00122 -0.00123 -1.30588 D24 2.86363 -0.00003 0.00000 -0.00375 -0.00375 2.85988 D25 0.78657 -0.00009 0.00000 -0.00358 -0.00357 0.78300 D26 0.01020 0.00003 0.00000 0.00307 0.00304 0.01325 D27 -3.08513 0.00022 0.00000 0.01264 0.01261 -3.07252 D28 -0.01407 0.00014 0.00000 0.00557 0.00555 -0.00852 D29 3.14031 0.00006 0.00000 0.00049 0.00046 3.14077 D30 1.14997 -0.00015 0.00000 -0.00465 -0.00466 1.14531 D31 -0.94699 -0.00052 0.00000 -0.01313 -0.01312 -0.96011 D32 -3.00573 0.00021 0.00000 -0.00028 -0.00028 -3.00601 D33 -3.04452 -0.00001 0.00000 -0.00122 -0.00123 -3.04575 D34 1.14170 -0.00038 0.00000 -0.00970 -0.00969 1.13201 D35 -0.91704 0.00035 0.00000 0.00315 0.00315 -0.91389 D36 -0.96003 0.00013 0.00000 -0.00033 -0.00033 -0.96036 D37 -3.05700 -0.00024 0.00000 -0.00881 -0.00879 -3.06579 D38 1.16745 0.00049 0.00000 0.00405 0.00404 1.17149 D39 -0.06868 0.00062 0.00000 0.06298 0.06298 -0.00570 D40 -3.14106 0.00059 0.00000 0.06075 0.06074 -3.08032 D41 1.96292 0.00086 0.00000 0.06712 0.06714 2.03006 D42 -1.10946 0.00083 0.00000 0.06489 0.06489 -1.04457 D43 -2.19360 -0.00073 0.00000 0.04765 0.04765 -2.14594 D44 1.01720 -0.00075 0.00000 0.04542 0.04541 1.06261 D45 0.10867 -0.00020 0.00000 0.00755 0.00752 0.11620 D46 -3.01261 -0.00046 0.00000 -0.00753 -0.00755 -3.02016 D47 -1.95082 0.00018 0.00000 0.00976 0.00979 -1.94103 D48 1.21108 -0.00008 0.00000 -0.00533 -0.00529 1.20580 D49 2.22706 0.00062 0.00000 0.02142 0.02140 2.24846 D50 -0.89422 0.00035 0.00000 0.00634 0.00632 -0.88790 D51 -3.10014 -0.00015 0.00000 -0.00828 -0.00828 -3.10843 D52 -0.04625 0.00035 0.00000 0.01259 0.01258 -0.03367 D53 -0.02612 -0.00002 0.00000 -0.00566 -0.00566 -0.03178 D54 3.02777 0.00048 0.00000 0.01521 0.01520 3.04297 D55 0.06673 -0.00006 0.00000 -0.00294 -0.00295 0.06377 D56 -3.12513 0.00015 0.00000 0.00337 0.00335 -3.12178 D57 -3.00631 -0.00009 0.00000 -0.00520 -0.00523 -3.01153 D58 0.08502 0.00012 0.00000 0.00110 0.00108 0.08610 D59 -3.13816 -0.00034 0.00000 -0.01473 -0.01466 3.13037 D60 -0.06996 0.00027 0.00000 0.00804 0.00806 -0.06190 D61 0.08781 -0.00077 0.00000 -0.03451 -0.03450 0.05331 D62 -3.12718 -0.00016 0.00000 -0.01173 -0.01177 -3.13895 D63 -3.11205 0.00056 0.00000 0.02005 0.02010 -3.09195 D64 0.11259 -0.00006 0.00000 -0.00234 -0.00231 0.11028 D65 0.10376 0.00001 0.00000 -0.00269 -0.00267 0.10109 D66 -2.95479 -0.00061 0.00000 -0.02508 -0.02509 -2.97987 D67 -0.04353 -0.00009 0.00000 -0.00289 -0.00288 -0.04641 D68 3.01105 0.00055 0.00000 0.02053 0.02057 3.03162 D69 3.03964 0.00033 0.00000 0.01042 0.01038 3.05002 D70 -0.05037 0.00009 0.00000 0.00380 0.00378 -0.04659 D71 0.08143 0.00009 0.00000 0.00320 0.00318 0.08461 D72 -3.11257 -0.00009 0.00000 -0.00752 -0.00751 -3.12008 D73 -3.08006 0.00035 0.00000 0.01795 0.01795 -3.06211 D74 0.00913 0.00016 0.00000 0.00724 0.00725 0.01638 D75 0.01157 -0.00020 0.00000 -0.01181 -0.01182 -0.00025 D76 3.13950 -0.00010 0.00000 -0.00632 -0.00634 3.13316 D77 -3.11809 -0.00014 0.00000 -0.00687 -0.00687 -3.12496 D78 0.00984 -0.00004 0.00000 -0.00138 -0.00139 0.00844 D79 -3.04800 -0.00000 0.00000 -0.00042 -0.00041 -3.04841 D80 0.09275 0.00000 0.00000 -0.00021 -0.00021 0.09254 D81 0.10789 -0.00009 0.00000 -0.00611 -0.00611 0.10178 D82 -3.03455 -0.00008 0.00000 -0.00590 -0.00591 -3.04046 D83 -3.13788 -0.00002 0.00000 -0.00072 -0.00072 -3.13859 D84 0.01307 -0.00005 0.00000 -0.00242 -0.00242 0.01065 D85 0.00456 -0.00002 0.00000 -0.00092 -0.00092 0.00364 D86 -3.12768 -0.00006 0.00000 -0.00263 -0.00263 -3.13031 D87 3.13804 0.00003 0.00000 0.00118 0.00118 3.13923 D88 -0.00299 0.00003 0.00000 0.00139 0.00139 -0.00160 D89 -0.00437 0.00003 0.00000 0.00138 0.00138 -0.00299 D90 3.13778 0.00004 0.00000 0.00159 0.00159 3.13937 D91 -0.00149 -0.00000 0.00000 -0.00012 -0.00012 -0.00161 D92 -3.13986 -0.00002 0.00000 -0.00063 -0.00063 -3.14049 D93 3.13092 0.00004 0.00000 0.00158 0.00158 3.13249 D94 -0.00745 0.00003 0.00000 0.00107 0.00107 -0.00638 D95 -0.00183 0.00002 0.00000 0.00073 0.00073 -0.00110 D96 3.14152 0.00000 0.00000 -0.00001 -0.00001 3.14152 D97 3.13657 0.00003 0.00000 0.00122 0.00122 3.13779 D98 -0.00327 0.00001 0.00000 0.00049 0.00049 -0.00278 D99 0.00201 -0.00001 0.00000 -0.00027 -0.00027 0.00174 D100 -3.14033 -0.00001 0.00000 -0.00061 -0.00060 -3.14093 D101 -3.14134 0.00001 0.00000 0.00046 0.00047 -3.14087 D102 -0.00050 0.00000 0.00000 0.00013 0.00013 -0.00036 D103 0.00112 -0.00002 0.00000 -0.00079 -0.00079 0.00032 D104 -3.14105 -0.00002 0.00000 -0.00100 -0.00100 3.14114 D105 -3.13972 -0.00001 0.00000 -0.00046 -0.00046 -3.14018 D106 0.00130 -0.00002 0.00000 -0.00067 -0.00067 0.00063 Item Value Threshold Converged? Maximum Force 0.009266 0.000002 NO RMS Force 0.001448 0.000001 NO Maximum Displacement 0.182449 0.000006 NO RMS Displacement 0.036378 0.000004 NO Predicted change in Energy=-9.132798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.195583 5.339228 7.729096 2 9 0 -0.369004 7.431463 1.496310 3 9 0 3.049986 10.149439 4.741068 4 8 0 2.719507 5.918478 5.035590 5 1 0 1.770541 5.735689 4.999620 6 7 0 5.132215 6.109159 1.612416 7 7 0 4.910121 8.156528 2.537089 8 7 0 4.743166 7.194251 3.471597 9 7 0 1.872162 7.713731 8.746311 10 7 0 -0.112980 9.166557 15.935168 11 6 0 5.143575 7.457279 1.442756 12 6 0 4.873434 5.982132 2.900271 13 6 0 4.416567 7.530565 4.832719 14 6 0 2.918339 7.310416 5.142773 15 6 0 2.027465 8.104860 4.122531 16 6 0 1.181678 7.408883 3.255127 17 6 0 0.428539 8.117326 2.330814 18 6 0 0.439811 9.516994 2.294439 19 6 0 1.316950 10.173471 3.126857 20 6 0 2.113631 9.493640 4.001493 21 6 0 2.560174 7.828730 6.475074 22 6 0 2.197602 7.106842 7.599703 23 6 0 1.766887 5.492783 9.356395 24 6 0 1.636238 6.833651 9.731060 25 6 0 1.264134 7.312763 11.071124 26 6 0 1.118161 6.430925 12.150215 27 6 0 0.763706 6.902070 13.403304 28 6 0 0.550759 8.274029 13.594862 29 6 0 0.697231 9.165340 12.523092 30 6 0 1.051088 8.683575 11.274601 31 6 0 0.184787 8.763819 14.886529 32 1 0 5.334204 7.936121 0.491443 33 1 0 4.773905 5.061829 3.457538 34 1 0 1.139164 6.326182 3.239009 35 1 0 -0.278855 10.031444 1.657588 36 1 0 2.572467 8.905775 6.607918 37 1 0 1.614818 4.611405 9.964500 38 1 0 1.287061 5.366880 12.023685 39 1 0 0.653210 6.214886 14.234943 40 1 0 0.532361 10.226709 12.674525 41 1 0 1.166615 9.364238 10.438786 42 1 0 4.682318 8.574413 4.987817 43 1 0 4.995682 6.901504 5.513242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057065 0.000000 3 F 5.726818 5.441078 0.000000 4 O 2.804461 4.935030 4.254055 0.000000 5 H 2.790677 4.441450 4.602719 0.967079 0.000000 6 N 6.828644 5.659097 5.517971 4.192331 4.786803 7 N 6.500987 5.429373 3.505612 4.006266 4.667064 8 N 5.296941 5.485646 3.634770 2.858123 3.646746 9 N 2.603381 7.593748 4.833416 4.208370 4.238003 10 N 9.344385 14.544989 11.673829 11.720657 11.614849 11 C 7.259123 5.512899 4.744439 4.599181 5.195432 12 C 5.558935 5.617367 4.907132 3.033652 3.754457 13 C 4.257196 5.834649 2.955409 2.349467 3.201701 14 C 3.331219 4.911005 2.870322 1.410146 1.953893 15 C 4.547999 3.618503 2.368214 2.468373 2.539344 16 C 5.032680 2.344901 3.634452 2.785008 2.487890 17 C 6.323110 1.342713 4.100096 4.171244 3.820431 18 C 7.076154 2.375001 3.633042 5.065593 4.836023 19 C 6.732199 3.608287 2.368473 4.869845 4.838068 20 C 5.582193 4.085584 1.361544 3.770706 3.903353 21 C 2.811248 5.790163 2.938092 2.397199 2.679796 22 C 1.772345 6.629046 4.260956 2.873895 2.970333 23 C 1.689812 8.372660 6.680721 4.445004 4.363543 24 C 2.560083 8.496439 6.155741 4.904941 4.859020 25 C 3.991440 9.713820 7.162793 6.363161 6.293392 26 C 4.679631 10.803630 8.512036 7.310596 7.213874 27 C 6.057177 11.972460 9.529261 8.649350 8.543774 28 C 6.762080 12.162682 9.388982 9.138557 9.044846 29 C 6.314000 11.213077 8.189249 8.407996 8.337694 30 C 5.006510 9.959891 6.987947 7.025286 6.970154 31 C 8.185351 13.467732 10.632953 10.562280 10.461126 32 H 8.305324 5.813004 5.308082 5.617543 6.153475 33 H 4.997089 5.992586 5.522963 2.728488 3.442717 34 H 4.717094 2.556015 4.530421 2.427222 1.961395 35 H 8.062440 2.606537 4.539047 6.108809 5.815730 36 H 3.757571 6.079011 2.293437 3.379020 3.644057 37 H 2.421579 9.143222 7.746855 5.217560 5.092965 38 H 4.389724 10.854983 8.889167 7.154693 7.050338 39 H 6.743274 12.837357 10.552672 9.433214 9.315001 40 H 7.149200 11.557610 8.323710 9.038684 8.978114 41 H 4.960031 9.276940 6.052075 6.593881 6.566249 42 H 4.915779 6.246023 2.281688 3.302863 4.066564 43 H 3.897597 6.722830 3.864073 2.524968 3.467631 6 7 8 9 10 6 N 0.000000 7 N 2.257448 0.000000 8 N 2.187542 1.351724 0.000000 9 N 8.005939 6.926738 6.027862 0.000000 10 N 15.556381 14.344345 13.520826 7.598102 0.000000 11 C 1.358801 1.319476 2.084636 8.006861 15.510739 12 C 1.319725 2.204824 1.346334 6.795753 14.314798 13 C 3.592061 2.430092 1.439593 4.671589 12.101968 14 C 4.336784 3.387136 2.477159 3.773941 11.362655 15 C 4.463516 3.290289 2.937338 4.642891 12.051850 16 C 4.471525 3.869863 3.574511 5.542815 12.866584 17 C 5.164630 4.486498 4.557353 6.588288 13.655496 18 C 5.839277 4.679040 5.029881 6.850550 13.656422 19 C 5.776541 4.162543 4.553412 6.159289 12.927157 20 C 5.125842 3.428221 3.533049 5.073428 12.144026 21 C 5.763486 4.597546 3.766815 2.375942 9.921134 22 C 6.742028 5.838635 4.850649 1.337510 8.891636 23 C 8.466084 7.967333 6.810586 2.305623 7.766001 24 C 8.868998 8.013834 6.997421 1.341616 6.855157 25 C 10.289698 9.318526 8.358859 2.436233 5.384414 26 C 11.281019 10.477064 9.436193 3.714926 4.829623 27 C 12.599113 11.697908 10.703284 4.855416 3.508107 28 C 13.009821 11.886639 11.010118 5.056530 2.591175 29 C 12.167669 10.885145 10.108627 4.213277 3.506951 30 C 10.800049 9.566297 8.759932 2.829667 4.827961 31 C 14.412715 13.236550 12.391248 6.453851 1.162113 32 H 2.152945 2.100736 3.127461 8.954218 16.422376 33 H 2.151688 3.231555 2.132690 6.589675 14.015052 34 H 4.317101 4.250056 3.714360 5.726513 13.070121 35 H 6.683266 5.586975 6.046568 7.762000 14.304713 36 H 6.271237 4.753697 4.180640 2.546394 9.709647 37 H 9.185459 8.865289 7.656072 3.342849 7.706074 38 H 11.123431 10.531106 9.403305 4.073234 5.630041 39 H 13.394060 12.598851 11.555799 5.818716 3.491443 40 H 12.668195 11.234681 10.565064 4.851906 3.488865 41 H 10.209130 8.826619 8.126640 2.467071 5.646827 42 H 4.203953 2.496515 2.051212 4.771166 11.966203 43 H 3.982825 3.231082 2.077926 4.568241 11.825626 11 12 13 14 15 11 C 0.000000 12 C 2.091263 0.000000 13 C 3.467818 2.518081 0.000000 14 C 4.320113 3.258152 1.545731 0.000000 15 C 4.160613 3.754921 2.557731 1.570252 0.000000 16 C 4.357025 3.973740 3.601126 2.566884 1.397186 17 C 4.843127 4.963913 4.744279 3.841526 2.401452 18 C 5.205112 5.702569 5.118921 4.373225 2.802978 19 C 4.985675 5.501567 4.416168 3.850383 2.403196 20 C 4.458079 4.599988 3.138170 2.591629 1.396705 21 C 5.668877 4.641155 2.496483 1.473756 2.427856 22 C 6.834440 5.523560 3.572051 2.568542 3.621562 23 C 8.825359 7.181340 5.624678 4.731199 5.855269 24 C 9.021436 7.606852 5.675355 4.787845 5.764080 25 C 10.381543 9.031084 6.993066 6.154815 7.035129 26 C 11.485080 9.993246 8.101508 7.288236 8.250613 27 C 12.749362 11.315912 9.337737 8.546670 9.443333 28 C 13.016710 11.760638 9.605850 8.830164 9.588240 29 C 12.060733 10.962307 8.697573 7.927368 8.571088 30 C 10.719955 9.593620 7.358921 6.555266 7.241570 31 C 14.388595 13.167824 10.977612 10.223769 10.940445 32 H 1.081954 3.135734 4.455694 5.278521 4.914041 33 H 3.151854 1.080468 2.848416 3.367386 4.152733 34 H 4.532241 3.765353 3.838205 2.785408 2.175635 35 H 6.006265 6.669877 6.195388 5.456423 3.886744 36 H 5.948750 5.252502 2.905724 2.193500 2.667515 37 H 9.652525 7.899418 6.535018 5.677400 6.819318 38 H 11.454192 9.822285 8.135436 7.333849 8.394818 39 H 13.614219 12.097076 10.212525 9.433903 10.378894 40 H 12.453340 11.506407 9.156974 8.421695 8.937236 41 H 10.019045 9.055847 6.734428 5.944280 6.497859 42 H 3.745425 3.333811 1.088255 2.175620 2.831509 43 H 4.110914 2.772690 1.092795 2.149374 3.491769 16 17 18 19 20 16 C 0.000000 17 C 1.386890 0.000000 18 C 2.432574 1.400186 0.000000 19 C 2.770866 2.377119 1.375957 0.000000 20 C 2.402459 2.743164 2.390869 1.364500 0.000000 21 C 3.527688 4.669266 4.982357 4.272467 3.014951 22 C 4.471987 5.649058 6.086418 5.494189 4.318677 23 C 6.421789 7.618280 8.235692 7.805026 6.693434 24 C 6.517301 7.607233 7.995942 7.407553 6.334933 25 C 7.817023 8.816948 9.086712 8.443803 7.446983 26 C 8.948912 9.987000 10.349894 9.770730 8.762012 27 C 10.169418 11.144022 11.417076 10.798774 9.845435 28 C 10.395030 11.265801 11.369118 10.666492 9.796058 29 C 9.445369 10.249539 10.237932 9.470459 8.644745 30 C 8.121198 8.983292 9.039445 8.287111 7.394816 31 C 11.752410 12.574710 12.617172 11.897848 11.078676 32 H 5.015915 5.242297 5.450233 5.299950 5.011827 33 H 4.295781 5.430265 6.323422 6.179707 5.197489 34 H 1.083655 2.130259 3.400380 3.853027 3.400553 35 H 3.400457 2.148834 1.089366 2.173825 3.392214 36 H 3.926345 4.848886 4.850558 3.911670 2.711008 37 H 7.282113 8.483625 9.180156 8.819221 7.722854 38 H 9.003804 10.112060 10.611291 10.112258 9.059190 39 H 11.057181 12.057281 12.390524 11.811033 10.844655 40 H 9.853264 10.557113 10.404732 9.579999 8.846428 41 H 7.445038 8.236429 8.178139 7.358108 6.507866 42 H 4.076169 5.036192 5.112886 4.164836 2.901028 43 H 4.461293 5.697794 6.160960 5.471167 4.160621 21 22 23 24 25 21 C 0.000000 22 C 1.384692 0.000000 23 C 3.793147 2.424184 0.000000 24 C 3.527787 2.220910 1.398345 0.000000 25 C 4.803084 3.600629 2.550566 1.470981 0.000000 26 C 6.020007 4.725380 3.017679 2.506573 1.401209 27 C 7.217089 5.981620 4.401129 3.775099 2.420364 28 C 7.411304 6.325848 5.213339 4.264027 2.793240 29 C 6.468044 5.543309 4.965864 3.756854 2.421080 30 C 5.103289 4.159983 3.791179 2.479343 1.402111 31 C 8.790303 7.739174 6.617031 5.693077 4.222305 32 H 6.596258 7.813663 9.863216 10.013037 11.352695 33 H 4.654232 5.289324 6.635088 7.234734 8.680547 34 H 3.840448 4.554709 6.205724 6.530799 7.894998 35 H 6.010008 7.070704 9.168213 8.892379 9.919007 36 H 1.085276 2.088138 4.455514 3.863190 4.916262 37 H 4.839521 3.486991 1.081547 2.234576 2.940227 38 H 6.202306 4.840265 2.713028 2.743988 2.166647 39 H 8.152089 6.870745 5.055881 4.651255 3.404160 40 H 6.949498 6.185501 5.911354 4.625514 3.405505 41 H 4.473343 3.770830 4.064488 2.669325 2.148932 42 H 2.696567 3.892240 6.089389 5.899764 7.091007 43 H 2.777871 3.496389 5.213391 5.392630 6.706985 26 27 28 29 30 26 C 0.000000 27 C 1.384864 0.000000 28 C 2.409561 1.401539 0.000000 29 C 2.791639 2.429318 1.401636 0.000000 30 C 2.417775 2.790650 2.408665 1.384211 0.000000 31 C 3.714969 2.449737 1.429067 2.451459 3.715230 32 H 12.488699 13.735897 13.953319 12.952724 11.626705 33 H 9.528984 10.880554 11.441964 10.753713 9.385249 34 H 8.911847 10.187518 10.553863 9.718555 8.374712 35 H 11.180815 12.200072 12.094432 10.943585 9.801655 36 H 6.241551 7.311890 7.300945 6.210730 4.913441 37 H 2.886984 4.218639 5.265603 5.303460 4.314711 38 H 1.084771 2.129333 3.385595 3.876288 3.408413 39 H 2.146844 1.084460 2.158765 3.411385 3.875094 40 H 3.876344 3.411432 2.158778 1.084721 2.147121 41 H 3.396420 3.874658 3.395387 2.145743 1.084083 42 H 8.282374 9.432533 9.552028 8.544617 7.260951 43 H 7.701041 8.953363 9.324900 8.528753 7.206168 31 32 33 34 35 31 C 0.000000 32 H 15.310783 0.000000 33 H 12.860271 4.168118 0.000000 34 H 11.938075 5.266819 3.854567 0.000000 35 H 13.297620 6.103827 7.312132 4.270905 0.000000 36 H 8.617225 6.780758 5.435728 4.478639 5.822622 37 H 6.596507 10.706370 7.247293 6.956934 10.097901 38 H 4.577126 12.488913 9.253648 8.838137 11.474589 39 H 2.672273 14.620469 11.595780 11.007229 13.176672 40 H 2.674662 13.294058 11.385058 10.227966 11.048489 41 H 4.594225 10.879243 8.958855 7.814559 8.924347 42 H 10.874197 4.588000 3.832544 4.546077 6.150333 43 H 10.699133 5.138432 2.767582 4.513963 7.244537 36 37 38 39 40 36 H 0.000000 37 H 5.534017 0.000000 38 H 6.595952 2.217749 0.000000 39 H 8.312397 4.661816 2.451641 0.000000 40 H 6.535337 6.328317 4.960959 4.306301 0.000000 41 H 4.106356 4.797422 4.301777 4.959113 2.478844 42 H 2.680671 7.062745 8.445086 10.359074 8.890316 43 H 3.329772 6.040570 7.648190 9.767117 9.069851 41 42 43 41 H 0.000000 42 H 6.534298 0.000000 43 H 6.707294 1.781261 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): 0.3166301 0.0584053 0.0553350 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 2805.1319208320 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.042131 0.017259 -0.009800 Rot= 0.999999 -0.000237 -0.000093 0.001441 Ang= -0.17 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 3.89D-15 for 3030. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2885 2739. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3030. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1733 548. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10221612 A.U. after 13 cycles NFock= 13 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 -0.000282901 0.001702230 0.002415396 2 9 -0.001470041 -0.001042511 -0.001125910 3 9 0.001770885 0.001808966 0.002850757 4 8 0.000002894 0.002246786 0.001210702 5 1 0.000647841 -0.000010759 0.000208203 6 7 0.000497524 -0.001094812 -0.001128320 7 7 0.000188780 0.001549754 0.001101923 8 7 0.000229073 0.000345574 -0.002828932 9 7 -0.000698460 -0.001258799 0.002668615 10 7 -0.000007935 -0.000143837 0.000081875 11 6 -0.000701041 -0.001619995 0.002281183 12 6 0.000007655 0.000730842 0.000163749 13 6 0.000943410 0.000225887 0.001339771 14 6 -0.001498315 -0.002329800 -0.002958822 15 6 0.002755279 0.000225458 0.002792686 16 6 -0.000345487 -0.000304346 -0.000545223 17 6 0.001167450 0.003002462 0.000750758 18 6 -0.000464350 -0.006082070 0.000023654 19 6 0.001714454 0.008904326 0.000841218 20 6 -0.005195771 -0.006859385 -0.003427537 21 6 -0.000133637 0.000052203 0.000778948 22 6 0.000465161 -0.001168682 -0.003021365 23 6 0.000310775 -0.002554407 -0.003364978 24 6 0.000294423 0.004256233 0.000204163 25 6 -0.000135934 -0.000085077 0.000370309 26 6 0.000167237 -0.000245778 -0.000656206 27 6 -0.000196612 0.000541861 0.000622213 28 6 0.000171941 -0.000776073 -0.000384142 29 6 -0.000173332 0.000338968 0.000476674 30 6 0.000265544 -0.000664397 -0.000555124 31 6 -0.000045945 0.000450858 0.000081284 32 1 -0.000105510 -0.000056578 0.000217994 33 1 0.000012520 0.000005010 -0.000215642 34 1 -0.000531964 0.000193065 -0.000252226 35 1 -0.000072166 -0.000046592 -0.000292547 36 1 0.000323919 0.000396103 -0.000396289 37 1 0.000047398 -0.000028717 0.000109742 38 1 -0.000062446 0.000094717 0.000072881 39 1 0.000007417 0.000038273 -0.000051318 40 1 0.000021768 -0.000110158 -0.000023575 41 1 -0.000033006 0.000091075 0.000021985 42 1 0.000020920 -0.000534952 -0.000179113 43 1 0.000120586 -0.000182924 -0.000279409 ------------------------------------------------------------------- Cartesian Forces: Max 0.008904326 RMS 0.001698383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005175702 RMS 0.000849670 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= -1.01D-03 DEPred=-9.13D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4690D-01 Trust test= 1.11D+00 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00346 0.01120 0.01147 0.01196 Eigenvalues --- 0.01339 0.01540 0.01553 0.01602 0.01692 Eigenvalues --- 0.01700 0.01719 0.01795 0.01833 0.01946 Eigenvalues --- 0.02008 0.02058 0.02078 0.02080 0.02139 Eigenvalues --- 0.02147 0.02163 0.02181 0.02181 0.02187 Eigenvalues --- 0.02212 0.02215 0.02226 0.02248 0.02257 Eigenvalues --- 0.02260 0.02320 0.02416 0.02465 0.02479 Eigenvalues --- 0.02529 0.02572 0.04331 0.05498 0.05616 Eigenvalues --- 0.06558 0.07669 0.09380 0.12312 0.12845 Eigenvalues --- 0.15978 0.15981 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16095 Eigenvalues --- 0.16504 0.17184 0.18263 0.22002 0.22020 Eigenvalues --- 0.22106 0.22971 0.23468 0.23545 0.23671 Eigenvalues --- 0.23835 0.24072 0.24528 0.24953 0.24968 Eigenvalues --- 0.24970 0.24979 0.24986 0.24999 0.24999 Eigenvalues --- 0.25000 0.25990 0.27650 0.27805 0.28849 Eigenvalues --- 0.34273 0.34378 0.34947 0.34965 0.35284 Eigenvalues --- 0.35304 0.35364 0.35379 0.35415 0.35444 Eigenvalues --- 0.35525 0.35606 0.35791 0.35803 0.35879 Eigenvalues --- 0.39871 0.41022 0.41697 0.42453 0.42535 Eigenvalues --- 0.42954 0.44081 0.44375 0.45497 0.45574 Eigenvalues --- 0.46549 0.46699 0.46782 0.47027 0.47551 Eigenvalues --- 0.48328 0.48799 0.51703 0.52017 0.52671 Eigenvalues --- 0.53568 0.54067 0.54184 0.55870 0.57314 Eigenvalues --- 0.59598 0.63190 1.26756 RFO step: Lambda=-2.46027214D-03 EMin= 2.29725127D-03 Quartic linear search produced a step of 0.16108. Iteration 1 RMS(Cart)= 0.10496013 RMS(Int)= 0.00608583 Iteration 2 RMS(Cart)= 0.01096324 RMS(Int)= 0.00011661 Iteration 3 RMS(Cart)= 0.00010646 RMS(Int)= 0.00010351 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34925 -0.00131 -0.00107 -0.01441 -0.01548 3.33376 R2 3.19328 -0.00230 -0.00271 -0.03010 -0.03282 3.16046 R3 2.53736 0.00210 0.00131 0.01518 0.01648 2.55384 R4 2.57294 0.00364 0.00158 0.02129 0.02287 2.59582 R5 1.82751 -0.00064 -0.00077 -0.00774 -0.00851 1.81900 R6 2.66479 -0.00241 -0.00043 -0.01026 -0.01069 2.65410 R7 2.56776 -0.00015 0.00011 0.00062 0.00073 2.56849 R8 2.49392 -0.00066 0.00119 0.00849 0.00968 2.50360 R9 2.55439 -0.00147 0.00035 -0.00050 -0.00015 2.55423 R10 2.49345 0.00021 0.00014 0.00154 0.00168 2.49512 R11 2.54420 0.00004 -0.00093 -0.00757 -0.00851 2.53570 R12 2.72044 0.00044 0.00064 0.00660 0.00724 2.72768 R13 2.52753 0.00191 0.00042 0.00757 0.00799 2.53552 R14 2.53529 -0.00162 -0.00097 -0.01140 -0.01236 2.52293 R15 2.19608 0.00003 0.00015 0.00126 0.00142 2.19749 R16 2.04460 -0.00024 0.00007 -0.00027 -0.00021 2.04439 R17 2.04179 -0.00012 -0.00015 -0.00160 -0.00174 2.04004 R18 2.92101 0.00100 0.00010 0.00518 0.00528 2.92629 R19 2.05650 -0.00053 -0.00021 -0.00355 -0.00376 2.05275 R20 2.06508 -0.00000 -0.00051 -0.00421 -0.00472 2.06036 R21 2.96735 -0.00077 0.00016 -0.00234 -0.00218 2.96517 R22 2.78500 -0.00025 -0.00004 -0.00116 -0.00120 2.78379 R23 2.64030 0.00062 -0.00031 -0.00111 -0.00155 2.63875 R24 2.63939 -0.00067 0.00036 0.00123 0.00170 2.64108 R25 2.62084 -0.00021 -0.00017 -0.00222 -0.00262 2.61822 R26 2.04781 -0.00017 -0.00008 -0.00125 -0.00133 2.04648 R27 2.64597 -0.00174 0.00023 -0.00289 -0.00276 2.64321 R28 2.60018 0.00337 0.00198 0.02445 0.02654 2.62672 R29 2.05860 0.00020 0.00016 0.00200 0.00216 2.06077 R30 2.57853 0.00194 0.00079 0.01124 0.01224 2.59077 R31 2.61669 -0.00103 -0.00083 -0.00942 -0.01025 2.60644 R32 2.05087 0.00035 0.00011 0.00214 0.00225 2.05313 R33 2.64249 0.00238 0.00155 0.01886 0.02041 2.66290 R34 2.04383 0.00008 -0.00004 -0.00005 -0.00009 2.04374 R35 2.77975 -0.00010 -0.00005 -0.00070 -0.00075 2.77900 R36 2.64790 -0.00009 0.00020 0.00144 0.00164 2.64954 R37 2.64961 -0.00044 0.00034 0.00161 0.00196 2.65156 R38 2.61701 0.00052 -0.00014 0.00022 0.00009 2.61710 R39 2.04992 -0.00011 -0.00032 -0.00302 -0.00334 2.04658 R40 2.64852 -0.00043 0.00024 0.00083 0.00107 2.64960 R41 2.04933 -0.00006 -0.00021 -0.00197 -0.00218 2.04715 R42 2.64871 -0.00007 0.00024 0.00173 0.00197 2.65068 R43 2.70055 0.00027 -0.00027 -0.00144 -0.00171 2.69883 R44 2.61578 0.00038 -0.00030 -0.00147 -0.00177 2.61401 R45 2.04982 -0.00011 -0.00017 -0.00178 -0.00195 2.04787 R46 2.04862 0.00004 -0.00018 -0.00138 -0.00157 2.04705 A1 1.55076 0.00070 -0.00030 0.00053 0.00021 1.55097 A2 1.90473 0.00022 0.00273 0.02371 0.02644 1.93117 A3 1.79156 -0.00163 0.00105 0.00038 0.00143 1.79299 A4 1.79053 -0.00179 0.00133 0.00152 0.00285 1.79338 A5 1.91303 0.00105 -0.00026 0.00276 0.00249 1.91552 A6 2.11224 -0.00021 0.00110 0.00817 0.00925 2.12149 A7 2.25687 -0.00084 -0.00081 -0.01049 -0.01132 2.24555 A8 1.95452 0.00025 -0.00103 -0.00655 -0.00754 1.94698 A9 2.00506 0.00197 -0.00168 -0.00297 -0.00466 2.00040 A10 2.15358 -0.00093 0.00087 0.00215 0.00302 2.15660 A11 2.12452 -0.00104 0.00081 0.00080 0.00161 2.12613 A12 1.92455 0.00039 -0.00044 -0.00165 -0.00209 1.92246 A13 2.21850 -0.00038 0.00079 0.00402 0.00480 2.22330 A14 2.14013 -0.00001 -0.00035 -0.00238 -0.00273 2.13739 A15 1.95657 0.00000 -0.00128 -0.01063 -0.01192 1.94465 A16 1.87909 -0.00003 0.00082 0.00724 0.00811 1.88720 A17 1.91143 -0.00029 -0.00016 -0.00638 -0.00656 1.90487 A18 1.92274 0.00018 0.00052 0.00771 0.00824 1.93098 A19 1.88258 0.00010 0.00044 0.00370 0.00406 1.88664 A20 1.91133 0.00003 -0.00035 -0.00171 -0.00207 1.90926 A21 1.83590 -0.00086 0.00008 -0.00275 -0.00276 1.83313 A22 1.94983 0.00074 0.00123 0.02030 0.02151 1.97133 A23 1.96232 0.00028 0.00161 0.01010 0.01169 1.97401 A24 1.92573 0.00135 -0.00030 0.01021 0.00960 1.93532 A25 1.94637 -0.00004 -0.00230 -0.02277 -0.02506 1.92130 A26 1.84580 -0.00136 -0.00034 -0.01452 -0.01496 1.83084 A27 2.08839 0.00131 -0.00042 0.00359 0.00300 2.09139 A28 2.12277 -0.00027 0.00113 0.00845 0.00941 2.13218 A29 2.07014 -0.00101 -0.00068 -0.01014 -0.01098 2.05916 A30 2.08063 -0.00038 -0.00102 -0.01162 -0.01307 2.06757 A31 2.13019 0.00076 0.00009 0.00643 0.00657 2.13676 A32 2.07048 -0.00038 0.00115 0.00645 0.00767 2.07815 A33 2.06672 -0.00034 -0.00080 -0.00801 -0.00875 2.05796 A34 2.09353 -0.00042 0.00034 0.00085 0.00124 2.09477 A35 2.12183 0.00076 0.00065 0.00800 0.00828 2.13011 A36 2.05595 0.00219 0.00260 0.03322 0.03582 2.09177 A37 2.07367 -0.00125 -0.00135 -0.01875 -0.02023 2.05345 A38 2.15185 -0.00094 -0.00100 -0.01349 -0.01462 2.13724 A39 2.12031 -0.00518 -0.00569 -0.07026 -0.07536 2.04495 A40 2.06494 -0.00193 -0.00177 -0.02377 -0.02604 2.03891 A41 2.10567 -0.00170 -0.00238 -0.02758 -0.03046 2.07522 A42 2.11172 0.00366 0.00419 0.05309 0.05734 2.16906 A43 2.23257 -0.00065 0.00020 -0.00204 -0.00187 2.23070 A44 2.04534 -0.00020 -0.00023 -0.00413 -0.00440 2.04094 A45 2.00527 0.00085 0.00006 0.00622 0.00624 2.01151 A46 1.97107 -0.00045 0.00099 0.00604 0.00700 1.97807 A47 2.18896 -0.00040 0.00004 -0.00173 -0.00172 2.18723 A48 2.12166 0.00085 -0.00111 -0.00493 -0.00607 2.11559 A49 1.94858 0.00016 0.00064 0.00574 0.00636 1.95494 A50 2.09795 -0.00002 -0.00079 -0.00608 -0.00688 2.09107 A51 2.23654 -0.00014 0.00014 0.00049 0.00062 2.23716 A52 1.99976 -0.00065 -0.00031 -0.00569 -0.00598 1.99378 A53 2.09382 0.00081 0.00074 0.00994 0.01068 2.10449 A54 2.18958 -0.00016 -0.00042 -0.00426 -0.00469 2.18489 A55 2.12110 0.00012 -0.00090 -0.00669 -0.00758 2.11351 A56 2.08183 -0.00021 0.00021 0.00071 0.00092 2.08276 A57 2.08025 0.00009 0.00068 0.00598 0.00666 2.08691 A58 2.10527 -0.00007 -0.00044 -0.00391 -0.00436 2.10091 A59 2.10746 0.00010 0.00066 0.00604 0.00670 2.11416 A60 2.07043 -0.00004 -0.00021 -0.00211 -0.00232 2.06811 A61 2.08931 -0.00005 -0.00044 -0.00380 -0.00423 2.08508 A62 2.09948 0.00002 -0.00046 -0.00366 -0.00412 2.09536 A63 2.09439 0.00003 0.00090 0.00745 0.00836 2.10275 A64 2.09682 0.00009 0.00104 0.00893 0.00997 2.10679 A65 2.09203 0.00008 -0.00039 -0.00276 -0.00315 2.08888 A66 2.09434 -0.00017 -0.00065 -0.00617 -0.00682 2.08752 A67 2.08872 -0.00004 -0.00076 -0.00642 -0.00717 2.08154 A68 2.09392 0.00003 0.00093 0.00768 0.00861 2.10252 A69 2.10055 0.00001 -0.00017 -0.00127 -0.00144 2.09912 A70 2.10599 -0.00002 -0.00008 -0.00077 -0.00086 2.10513 A71 2.07804 0.00010 0.00084 0.00757 0.00841 2.08646 A72 2.09915 -0.00008 -0.00076 -0.00680 -0.00756 2.09159 A73 3.14570 -0.00036 0.00093 -0.01640 -0.01547 3.13023 A74 3.14157 -0.00002 0.00005 -0.00065 -0.00061 3.14096 D1 -0.01130 0.00021 -0.00132 0.00494 0.00364 -0.00766 D2 3.07192 0.00021 -0.00297 -0.00723 -0.01023 3.06169 D3 0.00627 -0.00023 0.00174 -0.00376 -0.00203 0.00424 D4 3.13250 -0.00001 0.00102 0.00528 0.00627 3.13877 D5 -2.89735 -0.00076 0.00096 -0.01116 -0.01020 -2.90755 D6 -0.80786 0.00073 0.00132 0.01042 0.01160 -0.79626 D7 1.26434 -0.00031 0.00279 0.01272 0.01565 1.27998 D8 0.00018 0.00015 -0.00051 0.00316 0.00266 0.00284 D9 3.13503 0.00004 -0.00040 -0.00148 -0.00188 3.13315 D10 -0.00480 -0.00006 0.00031 -0.00007 0.00023 -0.00458 D11 3.13895 -0.00004 0.00096 0.00533 0.00629 -3.13795 D12 -0.00712 0.00012 -0.00026 0.00442 0.00419 -0.00293 D13 -3.10398 0.00006 -0.00075 -0.00472 -0.00556 -3.10954 D14 0.00432 -0.00016 0.00048 -0.00477 -0.00431 0.00001 D15 -3.13066 -0.00006 0.00038 -0.00023 0.00014 -3.13051 D16 0.00786 -0.00002 -0.00005 -0.00285 -0.00289 0.00497 D17 -3.13577 -0.00004 -0.00067 -0.00795 -0.00860 3.13882 D18 3.09991 0.00007 0.00057 0.00795 0.00847 3.10838 D19 -0.04373 0.00005 -0.00005 0.00285 0.00277 -0.04096 D20 1.78124 0.00018 0.00044 0.01141 0.01181 1.79305 D21 -0.33618 -0.00003 0.00003 0.00356 0.00359 -0.33258 D22 -2.41306 0.00011 0.00006 0.00498 0.00508 -2.40798 D23 -1.30588 0.00005 -0.00020 -0.00025 -0.00048 -1.30636 D24 2.85988 -0.00016 -0.00060 -0.00810 -0.00870 2.85118 D25 0.78300 -0.00002 -0.00058 -0.00668 -0.00722 0.77578 D26 0.01325 -0.00011 0.00049 -0.00478 -0.00430 0.00894 D27 -3.07252 -0.00007 0.00203 0.00676 0.00880 -3.06372 D28 -0.00852 -0.00007 0.00089 0.00193 0.00281 -0.00571 D29 3.14077 0.00003 0.00007 0.00310 0.00316 -3.13926 D30 1.14531 0.00029 -0.00075 -0.00412 -0.00492 1.14039 D31 -0.96011 -0.00080 -0.00211 -0.03218 -0.03431 -0.99442 D32 -3.00601 0.00006 -0.00005 -0.00653 -0.00650 -3.01251 D33 -3.04575 0.00038 -0.00020 0.00328 0.00302 -3.04273 D34 1.13201 -0.00071 -0.00156 -0.02478 -0.02637 1.10564 D35 -0.91389 0.00015 0.00051 0.00088 0.00144 -0.91245 D36 -0.96036 0.00058 -0.00005 0.00790 0.00780 -0.95256 D37 -3.06579 -0.00051 -0.00142 -0.02016 -0.02158 -3.08737 D38 1.17149 0.00035 0.00065 0.00549 0.00622 1.17772 D39 -0.00570 -0.00073 0.01015 -0.16303 -0.15294 -0.15863 D40 -3.08032 -0.00112 0.00978 -0.19625 -0.18666 3.01620 D41 2.03006 -0.00050 0.01081 -0.14751 -0.13652 1.89354 D42 -1.04457 -0.00088 0.01045 -0.18073 -0.17024 -1.21481 D43 -2.14594 -0.00062 0.00768 -0.17792 -0.17015 -2.31610 D44 1.06261 -0.00101 0.00731 -0.21113 -0.20387 0.85874 D45 0.11620 -0.00056 0.00121 -0.01441 -0.01325 0.10295 D46 -3.02016 -0.00052 -0.00122 -0.02778 -0.02901 -3.04918 D47 -1.94103 0.00037 0.00158 -0.00225 -0.00049 -1.94152 D48 1.20580 0.00042 -0.00085 -0.01562 -0.01626 1.18954 D49 2.24846 -0.00039 0.00345 0.00697 0.01024 2.25870 D50 -0.88790 -0.00034 0.00102 -0.00640 -0.00553 -0.89343 D51 -3.10843 0.00004 -0.00133 -0.01457 -0.01599 -3.12441 D52 -0.03367 0.00000 0.00203 0.00802 0.00999 -0.02369 D53 -0.03178 0.00044 -0.00091 0.01834 0.01709 -0.01469 D54 3.04297 0.00040 0.00245 0.04093 0.04307 3.08604 D55 0.06377 -0.00067 -0.00048 -0.03199 -0.03262 0.03115 D56 -3.12178 0.00014 0.00054 0.01244 0.01278 -3.10900 D57 -3.01153 -0.00114 -0.00084 -0.06537 -0.06625 -3.07779 D58 0.08610 -0.00033 0.00017 -0.02094 -0.02085 0.06525 D59 3.13037 0.00007 -0.00236 -0.01664 -0.01908 3.11128 D60 -0.06190 -0.00005 0.00130 0.00236 0.00342 -0.05848 D61 0.05331 0.00007 -0.00556 -0.03848 -0.04416 0.00916 D62 -3.13895 -0.00005 -0.00190 -0.01948 -0.02165 3.12258 D63 -3.09195 -0.00029 0.00324 0.00409 0.00719 -3.08476 D64 0.11028 -0.00019 -0.00037 -0.01302 -0.01344 0.09685 D65 0.10109 -0.00018 -0.00043 -0.01494 -0.01550 0.08558 D66 -2.97987 -0.00007 -0.00404 -0.03205 -0.03613 -3.01600 D67 -0.04641 0.00022 -0.00046 0.01114 0.01067 -0.03574 D68 3.03162 0.00011 0.00331 0.02899 0.03224 3.06385 D69 3.05002 0.00082 0.00167 0.05233 0.05381 3.10383 D70 -0.04659 -0.00000 0.00061 0.00670 0.00735 -0.03924 D71 0.08461 0.00002 0.00051 0.00459 0.00506 0.08967 D72 -3.12008 -0.00002 -0.00121 -0.00821 -0.00943 -3.12951 D73 -3.06211 -0.00004 0.00289 0.01768 0.02057 -3.04154 D74 0.01638 -0.00007 0.00117 0.00487 0.00609 0.02247 D75 -0.00025 0.00023 -0.00190 0.00199 0.00008 -0.00016 D76 3.13316 0.00013 -0.00102 0.00082 -0.00021 3.13295 D77 -3.12496 -0.00001 -0.00111 -0.00788 -0.00900 -3.13396 D78 0.00844 -0.00011 -0.00022 -0.00905 -0.00929 -0.00084 D79 -3.04841 -0.00011 -0.00007 -0.00831 -0.00837 -3.05678 D80 0.09254 -0.00010 -0.00003 -0.00766 -0.00769 0.08485 D81 0.10178 0.00001 -0.00098 -0.00701 -0.00799 0.09378 D82 -3.04046 0.00001 -0.00095 -0.00636 -0.00731 -3.04777 D83 -3.13859 -0.00000 -0.00012 -0.00102 -0.00113 -3.13972 D84 0.01065 -0.00001 -0.00039 -0.00350 -0.00390 0.00675 D85 0.00364 -0.00001 -0.00015 -0.00167 -0.00181 0.00183 D86 -3.13031 -0.00002 -0.00042 -0.00415 -0.00458 -3.13489 D87 3.13923 -0.00000 0.00019 0.00131 0.00149 3.14072 D88 -0.00160 0.00001 0.00022 0.00190 0.00213 0.00053 D89 -0.00299 0.00001 0.00022 0.00193 0.00216 -0.00083 D90 3.13937 0.00001 0.00026 0.00253 0.00279 -3.14103 D91 -0.00161 0.00001 -0.00002 0.00021 0.00019 -0.00143 D92 -3.14049 0.00000 -0.00010 -0.00069 -0.00079 -3.14128 D93 3.13249 0.00002 0.00025 0.00267 0.00292 3.13541 D94 -0.00638 0.00001 0.00017 0.00177 0.00194 -0.00444 D95 -0.00110 0.00000 0.00012 0.00102 0.00114 0.00004 D96 3.14152 0.00000 -0.00000 0.00013 0.00013 -3.14154 D97 3.13779 0.00001 0.00020 0.00190 0.00210 3.13989 D98 -0.00278 0.00001 0.00008 0.00101 0.00109 -0.00169 D99 0.00174 -0.00001 -0.00004 -0.00076 -0.00080 0.00094 D100 -3.14093 -0.00000 -0.00010 -0.00090 -0.00099 3.14126 D101 -3.14087 -0.00001 0.00007 0.00014 0.00021 -3.14066 D102 -0.00036 -0.00000 0.00002 -0.00000 0.00002 -0.00035 D103 0.00032 0.00000 -0.00013 -0.00073 -0.00086 -0.00054 D104 3.14114 -0.00000 -0.00016 -0.00133 -0.00149 3.13965 D105 -3.14018 -0.00000 -0.00007 -0.00060 -0.00067 -3.14086 D106 0.00063 -0.00001 -0.00011 -0.00120 -0.00130 -0.00067 Item Value Threshold Converged? Maximum Force 0.005176 0.000002 NO RMS Force 0.000850 0.000001 NO Maximum Displacement 0.700897 0.000006 NO RMS Displacement 0.110313 0.000004 NO Predicted change in Energy=-1.534456D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173202 5.352533 7.723969 2 9 0 -0.123262 7.503592 1.249260 3 9 0 2.679087 10.133236 5.092273 4 8 0 2.703530 5.897054 5.024070 5 1 0 1.766977 5.679521 4.978252 6 7 0 5.152005 6.039396 1.658101 7 7 0 4.918241 8.103756 2.535307 8 7 0 4.731921 7.161939 3.486729 9 7 0 1.861386 7.737289 8.725680 10 7 0 -0.047195 9.145747 15.946216 11 6 0 5.167192 7.383545 1.457032 12 6 0 4.870527 5.940440 2.948914 13 6 0 4.389980 7.516280 4.843563 14 6 0 2.884941 7.286041 5.126028 15 6 0 1.996277 8.094815 4.116952 16 6 0 1.288227 7.420513 3.120049 17 6 0 0.528771 8.164308 2.231445 18 6 0 0.398293 9.552097 2.347412 19 6 0 1.123179 10.236611 3.315960 20 6 0 1.912829 9.489500 4.151337 21 6 0 2.532009 7.819186 6.453158 22 6 0 2.171716 7.110837 7.580464 23 6 0 1.764989 5.517144 9.337455 24 6 0 1.635939 6.868820 9.714298 25 6 0 1.276347 7.342961 11.059105 26 6 0 1.135963 6.447774 12.129036 27 6 0 0.794652 6.910414 13.388974 28 6 0 0.591714 8.283412 13.587962 29 6 0 0.730735 9.189373 12.526164 30 6 0 1.070845 8.714513 11.272259 31 6 0 0.239662 8.765585 14.885349 32 1 0 5.375375 7.842823 0.499897 33 1 0 4.765666 5.036369 3.529498 34 1 0 1.341614 6.346077 2.995476 35 1 0 -0.309891 10.050992 1.684998 36 1 0 2.564065 8.898385 6.574466 37 1 0 1.627446 4.636365 9.949789 38 1 0 1.294692 5.384960 11.994381 39 1 0 0.687834 6.214218 14.212048 40 1 0 0.572654 10.249734 12.684350 41 1 0 1.178900 9.405705 10.445206 42 1 0 4.653217 8.558913 4.997175 43 1 0 4.962752 6.893228 5.530940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.198796 0.000000 3 F 5.480589 5.434790 0.000000 4 O 2.804854 4.982059 4.236801 0.000000 5 H 2.794799 4.561318 4.547584 0.962576 0.000000 6 N 6.792629 5.489941 5.887986 4.164737 4.755137 7 N 6.482798 5.237448 3.958620 3.996050 4.666408 8 N 5.270218 5.356846 3.952279 2.842133 3.634983 9 N 2.605325 7.738883 4.428413 4.218720 4.276276 10 N 9.323303 14.788610 11.234581 11.722362 11.644834 11 C 7.236261 5.295892 5.192922 4.582907 5.183063 12 C 5.515645 5.501836 5.193837 3.000671 3.717300 13 C 4.229969 5.769621 3.136474 2.344907 3.204991 14 C 3.315769 4.911817 2.854826 1.404490 1.962801 15 C 4.534533 3.614644 2.360644 2.480570 2.574502 16 C 5.124042 2.345007 3.630844 2.819451 2.590979 17 C 6.385770 1.351436 4.084713 4.203424 3.905415 18 C 7.049398 2.382085 3.615799 5.083105 4.877649 19 C 6.662380 3.646129 2.363647 4.924115 4.893338 20 C 5.472292 4.063441 1.373647 3.780547 3.901410 21 C 2.797870 5.850694 2.688580 2.401314 2.709020 22 C 1.764151 6.745763 3.947582 2.879452 2.997329 23 C 1.672445 8.539928 6.337621 4.430630 4.362227 24 C 2.559138 8.669175 5.753927 4.907374 4.884847 25 C 3.986136 9.910488 6.734715 6.367821 6.323331 26 C 4.656182 11.003178 8.091964 7.296650 7.219563 27 C 6.034872 12.188810 9.097962 8.639580 8.555744 28 C 6.743706 12.383977 8.941795 9.137545 9.071306 29 C 6.313726 11.434148 7.742718 8.426904 8.388315 30 C 5.010834 10.166255 6.541516 7.045822 7.022129 31 C 8.165345 13.699170 10.184576 10.561437 10.488424 32 H 8.285088 5.559823 5.797058 5.602938 6.144598 33 H 4.941095 5.931972 5.724870 2.688295 3.391854 34 H 4.902786 2.556360 4.530780 2.484276 2.134627 35 H 8.044280 2.591128 4.533242 6.122525 5.853944 36 H 3.747959 6.125765 1.932610 3.381001 3.680262 37 H 2.401046 9.326585 7.410600 5.197115 5.081715 38 H 4.359960 11.043407 8.491276 7.129678 7.038173 39 H 6.711482 13.051982 10.123936 9.411831 9.312005 40 H 7.151902 11.780784 7.879737 9.064565 9.038650 41 H 4.982165 9.480458 5.606580 6.635047 6.642128 42 H 4.885361 6.162413 2.526802 3.299621 4.076965 43 H 3.868424 6.676291 3.988133 2.520588 3.462878 6 7 8 9 10 6 N 0.000000 7 N 2.255153 0.000000 8 N 2.186425 1.351642 0.000000 9 N 7.978828 6.913710 6.001468 0.000000 10 N 15.518741 14.338541 13.491266 7.600169 0.000000 11 C 1.359189 1.320362 2.087639 7.992917 15.499407 12 C 1.324848 2.203017 1.341833 6.756821 14.261411 13 C 3.592915 2.439720 1.443427 4.638261 12.067004 14 C 4.326687 3.393346 2.472658 3.769455 11.363644 15 C 4.497701 3.322582 2.958240 4.624543 12.050382 16 C 4.355864 3.739751 3.472800 5.643754 13.010394 17 C 5.120377 4.400392 4.499661 6.643290 13.761900 18 C 5.950797 4.750044 5.078506 6.790911 13.612165 19 C 6.049508 4.422780 4.744027 6.004718 12.731187 20 C 5.348991 3.682980 3.715713 4.898724 11.961564 21 C 5.746704 4.596155 3.751172 2.370822 9.926238 22 C 6.715987 5.829484 4.828657 1.341741 8.891020 23 C 8.409346 7.931127 6.763064 2.304909 7.754127 24 C 8.829098 7.989773 6.960865 1.335076 6.845008 25 C 10.251774 9.300394 8.325541 2.437752 5.374537 26 C 11.222114 10.444498 9.387780 3.711053 4.821803 27 C 12.544265 11.671767 10.659260 4.854684 3.499272 28 C 12.967399 11.870648 10.974239 5.054908 2.590982 29 C 12.148448 10.887194 10.091153 4.222629 3.507682 30 C 10.781658 9.566076 8.742336 2.839891 4.825127 31 C 14.370919 13.223110 12.356399 6.452046 1.162862 32 H 2.154919 2.102369 3.130304 8.945545 16.422261 33 H 2.158113 3.228089 2.126268 6.536828 13.936481 34 H 4.049902 4.011665 3.521526 5.919533 13.322484 35 H 6.776867 5.643413 6.083809 7.722621 14.292334 36 H 6.248351 4.742192 4.153187 2.543546 9.731884 37 H 9.118284 8.821943 7.601805 3.341991 7.687397 38 H 11.051961 10.487900 9.346248 4.066817 5.617933 39 H 13.325201 12.562363 11.501534 5.813536 3.484461 40 H 12.659998 11.246884 10.556051 4.862537 3.498967 41 H 10.214245 8.845577 8.128889 2.491217 5.641985 42 H 4.212621 2.517579 2.058927 4.729814 11.929783 43 H 3.970356 3.231281 2.074678 4.531807 11.775032 11 12 13 14 15 11 C 0.000000 12 C 2.096729 0.000000 13 C 3.477106 2.510756 0.000000 14 C 4.322002 3.239293 1.548527 0.000000 15 C 4.199497 3.777163 2.567582 1.569099 0.000000 16 C 4.220587 3.879791 3.549724 2.567397 1.396365 17 C 4.766996 4.930639 4.706595 3.834254 2.390302 18 C 5.313924 5.779857 5.129219 4.363386 2.794368 19 C 5.286742 5.712655 4.517273 3.884072 2.447688 20 C 4.720720 4.773848 3.241766 2.598125 1.397602 21 C 5.665267 4.612817 2.476814 1.473119 2.412642 22 C 6.822291 5.486771 3.546224 2.561961 3.604844 23 C 8.784048 7.115968 5.575140 4.703128 5.826795 24 C 8.995394 7.556115 5.632761 4.773500 5.741358 25 C 10.360507 8.981113 6.953970 6.147538 7.019763 26 C 11.446315 9.923658 8.050369 7.266618 8.224741 27 C 12.716689 11.249376 9.290721 8.531512 9.424283 28 C 12.996315 11.704149 9.564509 8.823716 9.576450 29 C 12.061046 10.927816 8.672466 7.938847 8.574060 30 C 10.718685 9.560917 7.333522 6.565640 7.241468 31 C 14.370465 13.111248 10.937246 10.219144 10.931331 32 H 1.081844 3.141913 4.465991 5.283309 4.956298 33 H 3.156829 1.079545 2.831584 3.338721 4.167579 34 H 4.251846 3.552456 3.751978 2.793679 2.178159 35 H 6.096366 6.732819 6.204038 5.449091 3.880649 36 H 5.937940 5.216688 2.870575 2.191024 2.647165 37 H 9.602276 7.824988 6.480667 5.645419 6.791090 38 H 11.402908 9.742465 8.078213 7.301868 8.359990 39 H 13.569171 12.017823 10.157252 9.409137 10.351794 40 H 12.465050 11.481308 9.139019 8.441468 8.948222 41 H 10.039066 9.046024 6.727507 5.974714 6.514087 42 H 3.765405 3.331516 1.086266 2.182569 2.837166 43 H 4.108397 2.753755 1.090298 2.153034 3.499021 16 17 18 19 20 16 C 0.000000 17 C 1.385504 0.000000 18 C 2.435693 1.398725 0.000000 19 C 2.827725 2.413283 1.390001 0.000000 20 C 2.394659 2.712515 2.356244 1.370977 0.000000 21 C 3.579881 4.685609 4.940939 4.203660 2.910620 22 C 4.557604 5.693950 6.040663 5.390351 4.181383 23 C 6.519682 7.683170 8.185928 7.677480 6.534316 24 C 6.626416 7.674451 7.937427 7.248701 6.155579 25 C 7.939443 8.897250 9.030219 8.267585 7.261541 26 C 9.062629 10.063671 10.288885 9.593005 8.573173 27 C 10.293427 11.230913 11.360092 10.613064 9.655876 28 C 10.526487 11.357316 11.313573 10.469549 9.604680 29 C 9.587214 10.347599 10.190637 9.277854 8.463164 30 C 8.257131 9.073747 8.989259 8.100754 7.212286 31 C 11.888271 12.671480 12.563583 11.695951 10.887724 32 H 4.873225 5.156664 5.577300 5.633969 5.294694 33 H 4.236080 5.424042 6.392423 6.352624 5.325011 34 H 1.082950 2.133172 3.404175 3.909818 3.397560 35 H 3.395994 2.135775 1.090511 2.179032 3.367282 36 H 3.967980 4.852126 4.794360 3.805898 2.577804 37 H 7.383218 8.557237 9.136268 8.696248 7.566796 38 H 9.104795 10.179702 10.546686 9.943989 8.873707 39 H 11.173543 12.139316 12.328620 11.622990 10.651102 40 H 9.999619 10.658994 10.361920 9.384560 8.671005 41 H 7.590182 8.332443 8.136648 7.177719 6.337069 42 H 4.017800 4.981570 5.109994 4.254683 3.015155 43 H 4.426348 5.671199 6.167554 5.552177 4.236267 21 22 23 24 25 21 C 0.000000 22 C 1.379270 0.000000 23 C 3.769202 2.406721 0.000000 24 C 3.513000 2.213341 1.409147 0.000000 25 C 4.797730 3.599515 2.556650 1.470585 0.000000 26 C 6.003774 4.711894 3.009098 2.501642 1.402077 27 C 7.207622 5.972878 4.392899 3.769979 2.418144 28 C 7.408486 6.321501 5.205345 4.254027 2.783575 29 C 6.481003 5.554880 4.972204 3.756454 2.420577 30 C 5.114718 4.172894 3.801114 2.480555 1.403146 31 C 8.789332 7.735139 6.607429 5.682171 4.211736 32 H 6.597470 7.806002 9.825788 9.991859 11.337935 33 H 4.613143 5.238542 6.554965 7.169715 8.613402 34 H 3.942418 4.721868 6.409920 6.745551 8.125278 35 H 5.982701 7.039844 9.133510 8.853368 9.885518 36 H 1.086468 2.088372 4.439079 3.852155 4.918287 37 H 4.814043 3.468854 1.081500 2.244858 2.946102 38 H 6.177504 4.819802 2.701464 2.741728 2.169988 39 H 8.134942 6.854469 5.040618 4.642969 3.400215 40 H 6.969532 6.201558 5.917835 4.624106 3.403811 41 H 4.503819 3.802479 4.085525 2.679346 2.154363 42 H 2.677052 3.863696 6.035913 5.849071 7.044770 43 H 2.759782 3.469551 5.158377 5.344976 6.659763 26 27 28 29 30 26 C 0.000000 27 C 1.384909 0.000000 28 C 2.407123 1.402107 0.000000 29 C 2.799694 2.437659 1.402678 0.000000 30 C 2.424131 2.794913 2.403725 1.383274 0.000000 31 C 3.711181 2.447205 1.428161 2.446732 3.707815 32 H 12.456149 13.710606 13.941843 12.962137 11.633254 33 H 9.440278 10.793066 11.363884 10.698977 9.334387 34 H 9.136440 10.423168 10.794275 9.964513 8.613242 35 H 11.142334 12.168250 12.067219 10.925026 9.777944 36 H 6.236844 7.315762 7.311463 6.234460 4.932826 37 H 2.876086 4.206285 5.254521 5.307700 4.323195 38 H 1.083005 2.126485 3.381523 3.882576 3.414306 39 H 2.143434 1.083305 2.163397 3.419882 3.878213 40 H 3.883374 3.420064 2.164094 1.083687 2.144551 41 H 3.403892 3.878130 3.388399 2.139636 1.083254 42 H 8.227480 9.382343 9.506488 8.512874 7.227328 43 H 7.640524 8.895058 9.271148 8.492079 7.171245 31 32 33 34 35 31 C 0.000000 32 H 15.302558 0.000000 33 H 12.780732 4.174496 0.000000 34 H 12.183488 4.973872 3.704680 0.000000 35 H 13.274168 6.213109 7.369526 4.262771 0.000000 36 H 8.630832 6.776287 5.388325 4.562656 5.787489 37 H 6.583020 10.659682 7.157413 7.167097 10.068676 38 H 4.571587 12.442517 9.155513 9.050206 11.429345 39 H 2.676503 14.582472 11.494908 11.236383 13.139379 40 H 2.675440 13.316165 11.338952 10.473973 11.036491 41 H 4.583317 10.906978 8.932133 8.055201 8.909217 42 H 10.830427 4.610837 3.817727 4.457596 6.150550 43 H 10.645105 5.136476 2.737250 4.454278 7.250070 36 37 38 39 40 36 H 0.000000 37 H 5.516781 0.000000 38 H 6.582624 2.202606 0.000000 39 H 8.310094 4.641049 2.444175 0.000000 40 H 6.566776 6.332481 4.966228 4.316540 0.000000 41 H 4.142304 4.815935 4.310422 4.961435 2.468539 42 H 2.639629 7.005003 8.385378 10.302220 8.865806 43 H 3.295952 5.978622 7.583245 9.700393 9.039378 41 42 43 41 H 0.000000 42 H 6.516822 0.000000 43 H 6.691792 1.776295 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): 0.3209122 0.0588675 0.0553032 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 2807.2601343581 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.012616 0.012525 -0.006800 Rot= 0.999999 -0.000611 0.000146 -0.000843 Ang= -0.12 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= 37382700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3476 1167. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1714 223. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.01004 SCF Done: E(RPBE1PBE) = -1753.10006593 A.U. after 15 cycles NFock= 15 Conv=0.46D-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 0.000587154 -0.000552534 -0.002569511 2 9 -0.000259831 0.001917532 0.002491841 3 9 0.005283929 0.005691591 -0.003645542 4 8 0.004010142 0.000702423 0.000270876 5 1 -0.004770739 0.001187513 -0.001206171 6 7 -0.000429996 -0.002157616 0.001977964 7 7 -0.000758898 0.003574467 0.001559395 8 7 0.001108022 0.003787561 -0.000436502 9 7 -0.000553478 -0.002634874 0.001700502 10 7 0.000457268 -0.000135737 -0.001843770 11 6 -0.000969094 -0.003489138 0.005844752 12 6 0.002004081 -0.000375722 -0.006605084 13 6 -0.001192406 -0.000778641 -0.004594626 14 6 -0.002100563 0.004682854 -0.001162544 15 6 0.000881877 0.000382214 0.001784254 16 6 -0.000024150 -0.000780798 0.000501667 17 6 0.000066498 0.001776339 -0.002726503 18 6 0.001126669 -0.002056869 -0.001297957 19 6 -0.001914263 -0.002596784 -0.001261884 20 6 -0.001933035 -0.002820786 0.000186643 21 6 -0.000184649 -0.003297446 0.006327494 22 6 0.002005147 0.002468024 -0.003997992 23 6 -0.001320496 -0.000182517 0.003959410 24 6 -0.000214196 -0.000057099 0.000967380 25 6 0.000179970 -0.000822671 -0.000463472 26 6 -0.000333752 0.002646968 -0.000358423 27 6 0.000091215 0.001889409 -0.001302593 28 6 -0.000240463 0.000736156 0.000668270 29 6 0.000232282 -0.003008883 0.000392541 30 6 0.000397194 -0.001459051 -0.000588420 31 6 -0.000807482 -0.000052509 0.003458529 32 1 -0.000186452 -0.000098320 0.000217974 33 1 -0.000132615 -0.000880393 -0.000641222 34 1 0.000861927 -0.000644989 0.000161366 35 1 -0.000077554 0.000048339 -0.000089280 36 1 -0.001191241 -0.003404234 0.000681193 37 1 -0.000308464 0.000263275 0.000872318 38 1 0.000309202 -0.000805983 -0.000527726 39 1 -0.000250733 0.000323620 0.001044869 40 1 -0.000213794 0.000266419 0.000772643 41 1 0.000330806 -0.000322385 -0.001090787 42 1 -0.000311346 0.001971656 -0.000545518 43 1 0.000746306 -0.000900379 0.001113647 ------------------------------------------------------------------- Cartesian Forces: Max 0.006605084 RMS 0.002050115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013709814 RMS 0.002467330 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= 2.15D-03 DEPred=-1.53D-03 R=-1.40D+00 Trust test=-1.40D+00 RLast= 4.71D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00823 0.01130 0.01146 0.01197 Eigenvalues --- 0.01423 0.01537 0.01559 0.01597 0.01692 Eigenvalues --- 0.01713 0.01715 0.01797 0.01831 0.01958 Eigenvalues --- 0.02033 0.02074 0.02078 0.02085 0.02139 Eigenvalues --- 0.02146 0.02179 0.02180 0.02181 0.02204 Eigenvalues --- 0.02211 0.02215 0.02218 0.02255 0.02257 Eigenvalues --- 0.02299 0.02327 0.02448 0.02465 0.02525 Eigenvalues --- 0.02561 0.03301 0.04424 0.05493 0.06280 Eigenvalues --- 0.07024 0.07488 0.09254 0.10686 0.12746 Eigenvalues --- 0.15992 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16102 Eigenvalues --- 0.16336 0.16908 0.19505 0.22001 0.22033 Eigenvalues --- 0.22122 0.22976 0.23478 0.23550 0.23675 Eigenvalues --- 0.23820 0.24071 0.24595 0.24960 0.24983 Eigenvalues --- 0.24990 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25983 0.27373 0.27685 0.28282 0.31677 Eigenvalues --- 0.34339 0.34496 0.34952 0.34971 0.35303 Eigenvalues --- 0.35361 0.35366 0.35381 0.35441 0.35522 Eigenvalues --- 0.35605 0.35790 0.35800 0.35878 0.36688 Eigenvalues --- 0.39890 0.41030 0.41666 0.42432 0.42507 Eigenvalues --- 0.43035 0.44127 0.44431 0.45497 0.45663 Eigenvalues --- 0.46442 0.46710 0.46816 0.47005 0.47525 Eigenvalues --- 0.48336 0.48586 0.51656 0.51967 0.52594 Eigenvalues --- 0.53781 0.54110 0.54272 0.55788 0.57408 Eigenvalues --- 0.59655 0.63337 1.26791 RFO step: Lambda=-8.94057249D-04 EMin= 2.29946333D-03 Quartic linear search produced a step of -0.70371. Iteration 1 RMS(Cart)= 0.09112386 RMS(Int)= 0.00411303 Iteration 2 RMS(Cart)= 0.00681961 RMS(Int)= 0.00006455 Iteration 3 RMS(Cart)= 0.00003477 RMS(Int)= 0.00006205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33376 0.00171 0.01090 -0.00757 0.00333 3.33710 R2 3.16046 0.00457 0.02309 -0.01307 0.01003 3.17049 R3 2.55384 -0.00262 -0.01160 0.00742 -0.00418 2.54967 R4 2.59582 0.00312 -0.01610 0.01544 -0.00066 2.59516 R5 1.81900 0.00443 0.00599 -0.00146 0.00453 1.82354 R6 2.65410 -0.00170 0.00752 -0.00970 -0.00218 2.65192 R7 2.56849 -0.00062 -0.00051 -0.00047 -0.00098 2.56752 R8 2.50360 -0.00580 -0.00681 -0.00051 -0.00732 2.49627 R9 2.55423 -0.00298 0.00011 -0.00401 -0.00390 2.55033 R10 2.49512 -0.00023 -0.00118 0.00071 -0.00046 2.49466 R11 2.53570 0.00396 0.00599 -0.00053 0.00545 2.54115 R12 2.72768 -0.00174 -0.00510 0.00212 -0.00298 2.72471 R13 2.53552 0.00182 -0.00563 0.00663 0.00101 2.53653 R14 2.52293 0.00094 0.00870 -0.00617 0.00252 2.52545 R15 2.19749 -0.00184 -0.00100 0.00005 -0.00094 2.19655 R16 2.04439 -0.00027 0.00015 -0.00089 -0.00075 2.04364 R17 2.04004 0.00041 0.00123 -0.00054 0.00069 2.04073 R18 2.92629 0.00037 -0.00372 0.00540 0.00168 2.92798 R19 2.05275 0.00174 0.00264 -0.00117 0.00147 2.05422 R20 2.06036 0.00161 0.00332 -0.00019 0.00313 2.06350 R21 2.96517 0.00070 0.00153 -0.00265 -0.00111 2.96405 R22 2.78379 0.00461 0.00085 0.00282 0.00366 2.78746 R23 2.63875 0.00136 0.00109 0.00149 0.00267 2.64142 R24 2.64108 0.00261 -0.00119 0.00125 0.00002 2.64111 R25 2.61822 0.00052 0.00184 -0.00137 0.00059 2.61881 R26 2.04648 0.00067 0.00094 -0.00032 0.00061 2.04709 R27 2.64321 -0.00465 0.00194 -0.00772 -0.00576 2.63745 R28 2.62672 -0.00171 -0.01868 0.01388 -0.00488 2.62184 R29 2.06077 0.00013 -0.00152 0.00133 -0.00019 2.06058 R30 2.59077 0.00137 -0.00861 0.00857 -0.00016 2.59062 R31 2.60644 0.00153 0.00721 -0.00440 0.00281 2.60925 R32 2.05313 -0.00334 -0.00159 -0.00114 -0.00272 2.05040 R33 2.66290 -0.00116 -0.01436 0.01061 -0.00376 2.65914 R34 2.04374 0.00032 0.00006 0.00043 0.00050 2.04423 R35 2.77900 -0.00012 0.00053 -0.00060 -0.00007 2.77893 R36 2.64954 -0.00102 -0.00116 -0.00029 -0.00144 2.64810 R37 2.65156 -0.00198 -0.00138 -0.00152 -0.00289 2.64867 R38 2.61710 0.00133 -0.00006 0.00183 0.00177 2.61886 R39 2.04658 0.00090 0.00235 -0.00064 0.00171 2.04829 R40 2.64960 -0.00167 -0.00075 -0.00160 -0.00235 2.64725 R41 2.04715 0.00061 0.00154 -0.00038 0.00116 2.04830 R42 2.65068 -0.00100 -0.00139 -0.00014 -0.00153 2.64915 R43 2.69883 0.00149 0.00120 0.00110 0.00230 2.70114 R44 2.61401 0.00176 0.00125 0.00121 0.00246 2.61647 R45 2.04787 0.00041 0.00137 -0.00060 0.00077 2.04864 R46 2.04705 0.00066 0.00110 0.00013 0.00123 2.04828 A1 1.55097 0.00175 -0.00015 0.00444 0.00428 1.55524 A2 1.93117 -0.00395 -0.01861 0.00288 -0.01573 1.91544 A3 1.79299 -0.00240 -0.00100 -0.00918 -0.01019 1.78281 A4 1.79338 -0.00399 -0.00201 -0.01062 -0.01263 1.78075 A5 1.91552 0.00110 -0.00175 0.00606 0.00431 1.91983 A6 2.12149 -0.00261 -0.00651 -0.00072 -0.00721 2.11427 A7 2.24555 0.00150 0.00797 -0.00504 0.00295 2.24850 A8 1.94698 0.00327 0.00530 0.00268 0.00795 1.95493 A9 2.00040 0.00452 0.00328 0.01197 0.01526 2.01567 A10 2.15660 -0.00224 -0.00212 -0.00542 -0.00754 2.14905 A11 2.12613 -0.00228 -0.00113 -0.00660 -0.00773 2.11840 A12 1.92246 0.00077 0.00147 0.00177 0.00323 1.92569 A13 2.22330 -0.00138 -0.00338 -0.00250 -0.00586 2.21744 A14 2.13739 0.00061 0.00192 0.00072 0.00265 2.14005 A15 1.94465 0.00294 0.00839 -0.00028 0.00812 1.95277 A16 1.88720 -0.00129 -0.00570 -0.00035 -0.00607 1.88112 A17 1.90487 -0.00048 0.00462 -0.00471 -0.00010 1.90477 A18 1.93098 -0.00135 -0.00580 0.00187 -0.00393 1.92705 A19 1.88664 -0.00054 -0.00286 0.00229 -0.00053 1.88611 A20 1.90926 0.00072 0.00146 0.00111 0.00258 1.91183 A21 1.83313 0.00477 0.00195 -0.00236 -0.00029 1.83284 A22 1.97133 -0.00428 -0.01513 0.00116 -0.01388 1.95745 A23 1.97401 -0.00586 -0.00822 -0.01241 -0.02053 1.95348 A24 1.93532 -0.00462 -0.00675 0.00872 0.00194 1.93726 A25 1.92130 -0.00004 0.01764 -0.00523 0.01225 1.93356 A26 1.83084 0.00958 0.01053 0.01008 0.02049 1.85133 A27 2.09139 -0.01149 -0.00211 -0.00804 -0.01012 2.08127 A28 2.13218 0.01371 -0.00662 0.01803 0.01144 2.14362 A29 2.05916 -0.00226 0.00773 -0.00976 -0.00184 2.05732 A30 2.06757 0.00233 0.00920 -0.00400 0.00551 2.07308 A31 2.13676 -0.00186 -0.00462 0.00404 -0.00064 2.13612 A32 2.07815 -0.00045 -0.00540 0.00051 -0.00495 2.07320 A33 2.05796 0.00118 0.00616 -0.00215 0.00389 2.06186 A34 2.09477 -0.00117 -0.00087 -0.00186 -0.00284 2.09193 A35 2.13011 -0.00003 -0.00583 0.00385 -0.00181 2.12829 A36 2.09177 -0.00089 -0.02521 0.01917 -0.00603 2.08574 A37 2.05345 0.00044 0.01424 -0.01133 0.00296 2.05641 A38 2.13724 0.00045 0.01029 -0.00762 0.00272 2.13995 A39 2.04495 0.00364 0.05303 -0.03842 0.01437 2.05933 A40 2.03891 0.00704 0.01832 -0.00818 0.01005 2.04896 A41 2.07522 -0.00420 0.02143 -0.02205 -0.00069 2.07453 A42 2.16906 -0.00283 -0.04035 0.03024 -0.01035 2.15871 A43 2.23070 -0.00290 0.00132 -0.00721 -0.00588 2.22482 A44 2.04094 0.00281 0.00310 0.00131 0.00441 2.04535 A45 2.01151 0.00009 -0.00439 0.00589 0.00151 2.01302 A46 1.97807 -0.00354 -0.00493 -0.00322 -0.00816 1.96992 A47 2.18723 0.00125 0.00121 -0.00062 0.00060 2.18783 A48 2.11559 0.00232 0.00427 0.00381 0.00810 2.12369 A49 1.95494 -0.00129 -0.00447 0.00081 -0.00370 1.95124 A50 2.09107 0.00157 0.00484 0.00043 0.00527 2.09634 A51 2.23716 -0.00028 -0.00043 -0.00112 -0.00155 2.23560 A52 1.99378 -0.00020 0.00421 -0.00460 -0.00043 1.99334 A53 2.10449 -0.00043 -0.00751 0.00597 -0.00153 2.10296 A54 2.18489 0.00063 0.00330 -0.00142 0.00189 2.18677 A55 2.11351 0.00216 0.00534 0.00049 0.00583 2.11934 A56 2.08276 -0.00094 -0.00065 -0.00154 -0.00219 2.08056 A57 2.08691 -0.00122 -0.00469 0.00105 -0.00363 2.08328 A58 2.10091 0.00084 0.00307 -0.00067 0.00240 2.10332 A59 2.11416 -0.00088 -0.00471 0.00141 -0.00330 2.11085 A60 2.06811 0.00004 0.00163 -0.00074 0.00089 2.06900 A61 2.08508 0.00085 0.00298 -0.00056 0.00242 2.08750 A62 2.09536 0.00054 0.00290 -0.00007 0.00283 2.09819 A63 2.10275 -0.00139 -0.00588 0.00062 -0.00526 2.09749 A64 2.10679 -0.00204 -0.00702 0.00117 -0.00585 2.10094 A65 2.08888 0.00058 0.00222 -0.00003 0.00219 2.09106 A66 2.08752 0.00147 0.00480 -0.00114 0.00366 2.09118 A67 2.08154 0.00149 0.00505 -0.00067 0.00437 2.08592 A68 2.10252 -0.00150 -0.00606 0.00068 -0.00538 2.09715 A69 2.09912 0.00001 0.00101 -0.00001 0.00100 2.10012 A70 2.10513 0.00008 0.00060 -0.00032 0.00028 2.10542 A71 2.08646 -0.00104 -0.00592 0.00153 -0.00439 2.08207 A72 2.09159 0.00097 0.00532 -0.00121 0.00411 2.09570 A73 3.13023 0.00109 0.01089 -0.00688 0.00401 3.13424 A74 3.14096 0.00003 0.00043 -0.00060 -0.00018 3.14079 D1 -0.00766 0.00006 -0.00256 0.01471 0.01214 0.00448 D2 3.06169 0.00051 0.00720 0.01435 0.02153 3.08321 D3 0.00424 -0.00010 0.00143 -0.01623 -0.01485 -0.01060 D4 3.13877 -0.00004 -0.00441 -0.00009 -0.00449 3.13428 D5 -2.90755 0.00222 0.00718 -0.00050 0.00671 -2.90084 D6 -0.79626 -0.00274 -0.00817 0.00930 0.00111 -0.79515 D7 1.27998 0.00244 -0.01101 0.01434 0.00333 1.28331 D8 0.00284 -0.00005 -0.00187 0.00580 0.00394 0.00679 D9 3.13315 0.00013 0.00132 0.00183 0.00316 3.13631 D10 -0.00458 0.00003 -0.00016 -0.00138 -0.00152 -0.00610 D11 -3.13795 -0.00017 -0.00443 -0.00067 -0.00508 3.14016 D12 -0.00293 -0.00004 -0.00295 0.00627 0.00328 0.00035 D13 -3.10954 -0.00006 0.00391 -0.00214 0.00182 -3.10772 D14 0.00001 0.00006 0.00303 -0.00757 -0.00454 -0.00453 D15 -3.13051 -0.00012 -0.00010 -0.00368 -0.00377 -3.13428 D16 0.00497 0.00002 0.00204 -0.00311 -0.00108 0.00389 D17 3.13882 0.00020 0.00605 -0.00380 0.00224 3.14106 D18 3.10838 -0.00007 -0.00596 0.00620 0.00026 3.10864 D19 -0.04096 0.00011 -0.00195 0.00551 0.00359 -0.03737 D20 1.79305 -0.00062 -0.00831 0.00537 -0.00293 1.79012 D21 -0.33258 0.00007 -0.00253 0.00346 0.00093 -0.33165 D22 -2.40798 0.00022 -0.00357 0.00499 0.00139 -2.40659 D23 -1.30636 -0.00061 0.00034 -0.00502 -0.00466 -1.31103 D24 2.85118 0.00008 0.00612 -0.00694 -0.00080 2.85038 D25 0.77578 0.00023 0.00508 -0.00540 -0.00034 0.77544 D26 0.00894 0.00003 0.00303 -0.00866 -0.00564 0.00330 D27 -3.06372 -0.00037 -0.00619 -0.00812 -0.01433 -3.07805 D28 -0.00571 -0.00013 -0.00198 -0.00397 -0.00595 -0.01166 D29 -3.13926 -0.00006 -0.00222 0.00304 0.00080 -3.13846 D30 1.14039 0.00033 0.00346 -0.00185 0.00165 1.14205 D31 -0.99442 0.00511 0.02414 -0.00666 0.01749 -0.97692 D32 -3.01251 -0.00385 0.00457 -0.02098 -0.01645 -3.02896 D33 -3.04273 -0.00026 -0.00212 -0.00122 -0.00330 -3.04603 D34 1.10564 0.00453 0.01855 -0.00603 0.01254 1.11819 D35 -0.91245 -0.00443 -0.00101 -0.02035 -0.02140 -0.93385 D36 -0.95256 -0.00051 -0.00549 0.00266 -0.00280 -0.95536 D37 -3.08737 0.00428 0.01519 -0.00215 0.01304 -3.07433 D38 1.17772 -0.00468 -0.00438 -0.01647 -0.02090 1.15681 D39 -0.15863 0.00217 0.10763 0.00524 0.11286 -0.04578 D40 3.01620 0.00380 0.13136 -0.00323 0.12823 -3.13875 D41 1.89354 0.00230 0.09607 0.00891 0.10482 1.99836 D42 -1.21481 0.00392 0.11980 0.00044 0.12019 -1.09461 D43 -2.31610 0.00545 0.11974 0.01305 0.13278 -2.18332 D44 0.85874 0.00707 0.14347 0.00457 0.14815 1.00689 D45 0.10295 0.00162 0.00932 -0.01730 -0.00793 0.09502 D46 -3.04918 0.00180 0.02042 -0.01766 0.00279 -3.04639 D47 -1.94152 -0.00066 0.00035 -0.00302 -0.00268 -1.94420 D48 1.18954 -0.00048 0.01144 -0.00338 0.00804 1.19758 D49 2.25870 -0.00064 -0.00721 -0.01639 -0.02362 2.23508 D50 -0.89343 -0.00045 0.00389 -0.01675 -0.01289 -0.90632 D51 -3.12441 0.00012 0.01125 -0.00166 0.00959 -3.11482 D52 -0.02369 0.00064 -0.00703 0.01429 0.00724 -0.01645 D53 -0.01469 -0.00112 -0.01203 0.00699 -0.00476 -0.01945 D54 3.08604 -0.00060 -0.03031 0.02294 -0.00711 3.07893 D55 0.03115 0.00421 0.02296 0.01370 0.03678 0.06793 D56 -3.10900 -0.00115 -0.00899 -0.00409 -0.01304 -3.12203 D57 -3.07779 0.00598 0.04662 0.00535 0.05211 -3.02568 D58 0.06525 0.00062 0.01467 -0.01243 0.00229 0.06754 D59 3.11128 0.00134 0.01343 0.01153 0.02503 3.13632 D60 -0.05848 0.00052 -0.00241 0.00485 0.00257 -0.05591 D61 0.00916 0.00087 0.03107 -0.00396 0.02721 0.03637 D62 3.12258 0.00005 0.01524 -0.01064 0.00474 3.12733 D63 -3.08476 -0.00044 -0.00506 -0.01650 -0.02145 -3.10620 D64 0.09685 -0.00068 0.00945 -0.02231 -0.01280 0.08405 D65 0.08558 0.00037 0.01091 -0.00969 0.00129 0.08687 D66 -3.01600 0.00013 0.02542 -0.01550 0.00994 -3.00606 D67 -0.03574 -0.00076 -0.00751 0.00392 -0.00354 -0.03928 D68 3.06385 -0.00051 -0.02268 0.00998 -0.01264 3.05122 D69 3.10383 -0.00528 -0.03786 -0.01125 -0.04887 3.05496 D70 -0.03924 0.00019 -0.00517 0.00689 0.00164 -0.03760 D71 0.08967 -0.00020 -0.00356 -0.00079 -0.00433 0.08533 D72 -3.12951 0.00007 0.00663 -0.00147 0.00518 -3.12433 D73 -3.04154 -0.00039 -0.01448 -0.00041 -0.01490 -3.05645 D74 0.02247 -0.00012 -0.00428 -0.00109 -0.00539 0.01708 D75 -0.00016 0.00015 -0.00006 0.01542 0.01535 0.01519 D76 3.13295 0.00008 0.00014 0.00808 0.00821 3.14117 D77 -3.13396 0.00008 0.00633 -0.00240 0.00394 -3.13002 D78 -0.00084 0.00001 0.00654 -0.00974 -0.00320 -0.00405 D79 -3.05678 -0.00004 0.00589 -0.01119 -0.00530 -3.06208 D80 0.08485 -0.00006 0.00541 -0.01097 -0.00555 0.07930 D81 0.09378 0.00004 0.00562 -0.00337 0.00225 0.09604 D82 -3.04777 0.00001 0.00515 -0.00315 0.00200 -3.04577 D83 -3.13972 -0.00001 0.00080 -0.00069 0.00011 -3.13962 D84 0.00675 0.00004 0.00274 -0.00160 0.00115 0.00790 D85 0.00183 0.00002 0.00127 -0.00091 0.00036 0.00219 D86 -3.13489 0.00006 0.00322 -0.00182 0.00140 -3.13348 D87 3.14072 -0.00002 -0.00105 0.00032 -0.00073 3.13999 D88 0.00053 -0.00001 -0.00150 0.00096 -0.00054 -0.00001 D89 -0.00083 -0.00004 -0.00152 0.00054 -0.00098 -0.00181 D90 -3.14103 -0.00003 -0.00196 0.00118 -0.00079 3.14137 D91 -0.00143 0.00001 -0.00013 0.00052 0.00039 -0.00103 D92 -3.14128 0.00002 0.00056 -0.00001 0.00054 -3.14074 D93 3.13541 -0.00003 -0.00205 0.00141 -0.00064 3.13478 D94 -0.00444 -0.00002 -0.00137 0.00088 -0.00049 -0.00493 D95 0.00004 -0.00003 -0.00080 0.00024 -0.00056 -0.00052 D96 -3.14154 -0.00000 -0.00009 0.00011 0.00002 -3.14152 D97 3.13989 -0.00003 -0.00148 0.00078 -0.00070 3.13919 D98 -0.00169 -0.00001 -0.00077 0.00065 -0.00012 -0.00181 D99 0.00094 0.00000 0.00056 -0.00061 -0.00005 0.00089 D100 3.14126 0.00002 0.00070 -0.00032 0.00038 -3.14155 D101 -3.14066 -0.00002 -0.00015 -0.00048 -0.00063 -3.14129 D102 -0.00035 -0.00001 -0.00001 -0.00019 -0.00020 -0.00055 D103 -0.00054 0.00003 0.00061 0.00021 0.00082 0.00028 D104 3.13965 0.00002 0.00105 -0.00042 0.00062 3.14028 D105 -3.14086 0.00002 0.00047 -0.00008 0.00040 -3.14046 D106 -0.00067 0.00001 0.00092 -0.00071 0.00020 -0.00047 Item Value Threshold Converged? Maximum Force 0.013710 0.000002 NO RMS Force 0.002467 0.000001 NO Maximum Displacement 0.593709 0.000006 NO RMS Displacement 0.093286 0.000004 NO Predicted change in Energy=-1.129723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181211 5.381563 7.705940 2 9 0 -0.336356 7.401192 1.456068 3 9 0 2.931342 10.200409 4.778096 4 8 0 2.717639 5.952199 5.052629 5 1 0 1.773870 5.754833 5.013615 6 7 0 5.162631 6.044369 1.662360 7 7 0 4.931910 8.125330 2.527692 8 7 0 4.749350 7.188065 3.481402 9 7 0 1.882757 7.746807 8.744673 10 7 0 -0.079759 9.099914 15.963691 11 6 0 5.172583 7.387789 1.459598 12 6 0 4.886693 5.959847 2.951422 13 6 0 4.413249 7.556520 4.834256 14 6 0 2.908798 7.340013 5.135002 15 6 0 2.012976 8.122195 4.112301 16 6 0 1.201068 7.405927 3.228249 17 6 0 0.437885 8.105784 2.307251 18 6 0 0.407370 9.500894 2.281600 19 6 0 1.237585 10.218231 3.130775 20 6 0 2.028620 9.515389 4.002342 21 6 0 2.560622 7.865785 6.468469 22 6 0 2.196359 7.143429 7.587398 23 6 0 1.742742 5.520044 9.319450 24 6 0 1.636076 6.865258 9.718334 25 6 0 1.269725 7.325285 11.066174 26 6 0 1.098965 6.423241 12.124871 27 6 0 0.751270 6.877503 13.387137 28 6 0 0.571053 8.249782 13.603443 29 6 0 0.741058 9.161448 12.552160 30 6 0 1.088048 8.696084 11.295147 31 6 0 0.212497 8.723111 14.903645 32 1 0 5.373664 7.838883 0.497511 33 1 0 4.781865 5.058323 3.536631 34 1 0 1.176392 6.323075 3.210741 35 1 0 -0.311417 9.982120 1.617700 36 1 0 2.589605 8.942424 6.599971 37 1 0 1.582474 4.632253 9.916401 38 1 0 1.240346 5.358635 11.978289 39 1 0 0.621180 6.175636 14.202817 40 1 0 0.600745 10.222681 12.723508 41 1 0 1.220618 9.392825 10.475498 42 1 0 4.680424 8.601464 4.969827 43 1 0 4.989271 6.939439 5.526915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.034056 0.000000 3 F 5.688255 5.435930 0.000000 4 O 2.766485 4.935759 4.262433 0.000000 5 H 2.748431 4.451931 4.599822 0.964974 0.000000 6 N 6.771487 5.667661 5.653241 4.180958 4.774772 7 N 6.473705 5.424701 3.656850 4.000101 4.666079 8 N 5.263603 5.478303 3.749771 2.850258 3.640784 9 N 2.600466 7.626774 4.780526 4.189133 4.230912 10 N 9.334268 14.608991 11.635950 11.695504 11.598692 11 C 7.210412 5.508956 4.893509 4.582307 5.181586 12 C 5.500863 5.620836 5.014230 3.019921 3.739564 13 C 4.237806 5.830526 3.031395 2.344489 3.200714 14 C 3.312798 4.906050 2.882665 1.403338 1.953354 15 C 4.522567 3.618671 2.367626 2.467722 2.544394 16 C 5.010833 2.346129 3.633869 2.782387 2.498348 17 C 6.293362 1.349226 4.087770 4.168010 3.825732 18 C 7.038385 2.375580 3.618321 5.060551 4.833652 19 C 6.724279 3.635608 2.362794 4.907455 4.873870 20 C 5.552337 4.067733 1.373301 3.778118 3.902480 21 C 2.801187 5.807968 2.906074 2.385597 2.681734 22 C 1.765915 6.638847 4.216338 2.848827 2.954836 23 C 1.677750 8.348301 6.628913 4.398061 4.312343 24 C 2.558955 8.511330 6.099746 4.875680 4.835949 25 C 3.987485 9.743684 7.111064 6.335972 6.273272 26 C 4.667258 10.809250 8.461661 7.270391 7.174414 27 C 6.046368 11.991980 9.482088 8.613177 8.510110 28 C 6.752765 12.210741 9.341448 9.110606 9.025336 29 C 6.312481 11.286389 8.143270 8.393397 8.336749 30 C 5.006342 10.025624 6.937772 7.010956 6.969860 31 C 8.176108 13.523536 10.587789 10.535474 10.443240 32 H 8.257822 5.806439 5.464902 5.600281 6.139786 33 H 4.924533 6.001163 5.604170 2.712617 3.422666 34 H 4.701374 2.555312 4.535436 2.430132 1.982482 35 H 8.027763 2.586104 4.533347 6.100342 5.809527 36 H 3.750958 6.115258 2.240209 3.369289 3.652764 37 H 2.409583 9.106380 7.695842 5.165959 5.033302 38 H 4.374782 10.833982 8.839967 7.106299 6.996307 39 H 6.728570 12.841280 10.505285 9.389942 9.270771 40 H 7.149146 11.653075 8.280202 9.031093 8.987788 41 H 4.968240 9.367010 6.003262 6.594428 6.585835 42 H 4.909190 6.241413 2.377535 3.298180 4.068573 43 H 3.880764 6.719175 3.928069 2.521885 3.464906 6 7 8 9 10 6 N 0.000000 7 N 2.265487 0.000000 8 N 2.188094 1.349576 0.000000 9 N 7.988431 6.934802 6.019267 0.000000 10 N 15.535349 14.373333 13.519726 7.602406 0.000000 11 C 1.358672 1.320119 2.075261 8.001510 15.520540 12 C 1.320972 2.207013 1.344716 6.765990 14.277423 13 C 3.592924 2.431624 1.441852 4.661648 12.100971 14 C 4.337938 3.392311 2.478934 3.774648 11.370541 15 C 4.498878 3.321321 2.959455 4.649381 12.074390 16 C 4.472117 3.863613 3.563966 5.568827 12.911297 17 C 5.195049 4.499471 4.561750 6.607339 13.702358 18 C 5.911305 4.735420 5.063742 6.857470 13.696630 19 C 5.914673 4.288588 4.651595 6.167660 12.948735 20 C 5.229294 3.540614 3.618036 5.063484 12.152850 21 C 5.760790 4.606528 3.764626 2.377974 9.932468 22 C 6.716605 5.835066 4.835179 1.342273 8.897799 23 C 8.402475 7.942688 6.775307 2.304007 7.764207 24 C 8.832280 8.009722 6.978252 1.336412 6.851442 25 C 10.258030 9.325092 8.345980 2.437797 5.381086 26 C 11.230363 10.473510 9.413810 3.713744 4.826024 27 C 12.554864 11.703092 10.686659 4.856791 3.502620 28 C 12.982138 11.903984 11.001869 5.057786 2.591727 29 C 12.159533 10.914520 10.111345 4.219199 3.509426 30 C 10.790014 9.590063 8.759787 2.835067 4.829301 31 C 14.387881 13.258749 12.385760 6.455685 1.162364 32 H 2.149811 2.097339 3.117200 8.956036 16.447879 33 H 2.151781 3.232183 2.130706 6.538844 13.942799 34 H 4.285470 4.221208 3.686121 5.757636 13.112074 35 H 6.743373 5.636332 6.073836 7.784906 14.374957 36 H 6.276877 4.768385 4.179443 2.555168 9.738047 37 H 9.107184 8.832516 7.613836 3.341192 7.700177 38 H 11.057710 10.516465 9.373207 4.070913 5.623457 39 H 13.338106 12.597311 11.533236 5.818203 3.484737 40 H 12.673520 11.274420 10.575270 4.858460 3.496065 41 H 10.218758 8.862722 8.138199 2.478619 5.647746 42 H 4.208397 2.500794 2.053742 4.775651 11.990531 43 H 3.970641 3.225673 2.074488 4.544914 11.802076 11 12 13 14 15 11 C 0.000000 12 C 2.084775 0.000000 13 C 3.463146 2.513679 0.000000 14 C 4.316897 3.253452 1.549418 0.000000 15 C 4.190382 3.779106 2.569537 1.568510 0.000000 16 C 4.347572 3.968830 3.594447 2.560546 1.397778 17 C 4.863270 4.981153 4.742464 3.832492 2.395702 18 C 5.277135 5.749087 5.132613 4.366744 2.798258 19 C 5.127226 5.610882 4.480112 3.885102 2.440900 20 C 4.569106 4.681334 3.196202 2.605742 1.397614 21 C 5.669181 4.627400 2.489684 1.475058 2.432528 22 C 6.816711 5.489174 3.558797 2.561339 3.614956 23 C 8.776648 7.115451 5.603196 4.709732 5.827402 24 C 8.999258 7.561572 5.660808 4.780391 5.757564 25 C 10.369306 8.988664 6.983696 6.153501 7.038738 26 C 11.457432 9.935481 8.088378 7.278339 8.241549 27 C 12.730852 11.262680 9.328608 8.542047 9.442655 28 C 13.014995 11.718964 9.599048 8.832169 9.600895 29 C 12.075977 10.936668 8.696368 7.939203 8.598200 30 C 10.730009 9.567364 7.355180 6.565169 7.264855 31 C 14.391940 13.127810 10.972686 10.227873 10.957004 32 H 1.081448 3.128832 4.450785 5.275487 4.943804 33 H 3.145336 1.079910 2.839137 3.356975 4.169587 34 H 4.491064 3.737046 3.825498 2.781758 2.179339 35 H 6.068756 6.706552 6.209045 5.451782 3.883961 36 H 5.959203 5.242546 2.892085 2.194479 2.682122 37 H 9.591631 7.822487 6.510977 5.652687 6.786207 38 H 11.411521 9.754057 8.120050 7.317114 8.373051 39 H 13.585809 12.034744 10.200811 9.424130 10.370376 40 H 12.482547 11.490639 9.158815 8.439331 8.975484 41 H 10.046126 9.046389 6.737099 5.965306 6.537017 42 H 3.746590 3.330863 1.087047 2.181101 2.842592 43 H 4.096057 2.757406 1.091955 2.154628 3.501196 16 17 18 19 20 16 C 0.000000 17 C 1.385815 0.000000 18 C 2.432074 1.395680 0.000000 19 C 2.814230 2.404193 1.387418 0.000000 20 C 2.394555 2.718595 2.364236 1.370895 0.000000 21 C 3.543852 4.677537 4.983969 4.292392 3.014300 22 C 4.479027 5.647859 6.075328 5.498649 4.301971 23 C 6.399429 7.586806 8.195224 7.786388 6.657037 24 C 6.527078 7.609120 7.985067 7.402510 6.312674 25 C 7.838640 8.832885 9.090966 8.446344 7.434393 26 C 8.951311 9.982667 10.336354 9.762936 8.740773 27 C 10.182561 11.152164 11.416365 10.797681 9.831808 28 C 10.428502 11.297895 11.391935 10.676883 9.793233 29 C 9.498883 10.303616 10.281584 9.493462 8.653467 30 C 8.170197 9.030695 9.074969 8.306399 7.398713 31 C 11.790976 12.613526 12.647487 11.911619 11.079911 32 H 5.005490 5.263868 5.532570 5.450002 5.126775 33 H 4.292837 5.446884 6.359854 6.273061 5.259532 34 H 1.083275 2.130666 3.399004 3.896458 3.397616 35 H 3.393854 2.134847 1.090411 2.178199 3.373444 36 H 3.956939 4.874147 4.870561 3.935856 2.718579 37 H 7.250525 8.442432 9.130975 8.795841 7.682458 38 H 8.986443 10.085621 10.577236 10.094265 9.028606 39 H 11.058527 12.052533 12.378144 11.803077 10.825180 40 H 9.922421 10.630437 10.468611 9.613850 8.865542 41 H 7.514703 8.305986 8.234865 7.390976 6.524541 42 H 4.070420 5.033303 5.127819 4.224830 2.967044 43 H 4.455554 5.695762 6.171461 5.528753 4.210142 21 22 23 24 25 21 C 0.000000 22 C 1.380756 0.000000 23 C 3.781470 2.416848 0.000000 24 C 3.523842 2.220852 1.407155 0.000000 25 C 4.805980 3.604664 2.556107 1.470548 0.000000 26 C 6.017661 4.723516 3.016720 2.505052 1.401314 27 C 7.219308 5.982974 4.401340 3.774009 2.419953 28 C 7.417121 6.329173 5.213149 4.259725 2.789368 29 C 6.480806 5.553302 4.971279 3.755545 2.420566 30 C 5.114165 4.169712 3.797266 2.477620 1.401615 31 C 8.797778 7.743293 6.616988 5.689082 4.218748 32 H 6.600475 7.800347 9.817699 9.997053 11.349129 33 H 4.627250 5.238437 6.549080 7.167597 8.612100 34 H 3.861197 4.568199 6.187240 6.546300 7.919657 35 H 6.021415 7.069964 9.134912 8.895382 9.941450 36 H 1.085027 2.089506 4.452575 3.866268 4.929928 37 H 4.827084 3.479528 1.081762 2.242413 2.944862 38 H 6.195728 4.835223 2.710698 2.744797 2.168070 39 H 8.150961 6.868885 5.053214 4.649320 3.403062 40 H 6.965744 6.197371 5.916634 4.623340 3.404290 41 H 4.492631 3.788531 4.075229 2.671048 2.150821 42 H 2.698279 3.892059 6.086407 5.901761 7.101193 43 H 2.764594 3.476717 5.190179 5.368185 6.683359 26 27 28 29 30 26 C 0.000000 27 C 1.385844 0.000000 28 C 2.408552 1.400863 0.000000 29 C 2.794361 2.431809 1.401868 0.000000 30 C 2.419582 2.792324 2.407218 1.384575 0.000000 31 C 3.714407 2.448743 1.429381 2.449694 3.713298 32 H 12.468864 13.727098 13.964217 12.981709 11.648615 33 H 9.443760 10.797573 11.369127 10.697828 9.331247 34 H 8.915029 10.200351 10.587110 9.772819 8.425948 35 H 11.182818 12.218330 12.142396 11.015608 9.862320 36 H 6.252424 7.328642 7.321402 6.236478 4.935589 37 H 2.884225 4.216403 5.263437 5.307430 4.319736 38 H 1.083909 2.128616 3.383461 3.878144 3.410050 39 H 2.146497 1.083916 2.159593 3.413812 3.876231 40 H 3.878445 3.413689 2.160438 1.084095 2.146667 41 H 3.399067 3.876180 3.393011 2.143838 1.083904 42 H 8.292536 9.447825 9.568173 8.562941 7.274874 43 H 7.676846 8.930150 9.298815 8.505217 7.181772 31 32 33 34 35 31 C 0.000000 32 H 15.328281 0.000000 33 H 12.787447 4.161489 0.000000 34 H 11.975529 5.222679 3.834740 0.000000 35 H 13.355745 6.178061 7.339454 4.259104 0.000000 36 H 8.640009 6.797705 5.410757 4.510548 5.858320 37 H 6.594283 10.647586 7.149763 6.927457 10.053672 38 H 4.575356 12.451675 9.159374 8.820666 11.451043 39 H 2.673539 14.600955 11.503356 11.007077 13.181207 40 H 2.674405 13.339350 11.338036 10.297138 11.145801 41 H 4.590568 10.918916 8.922906 7.886825 9.008605 42 H 10.893022 4.589523 3.823375 4.534719 6.169395 43 H 10.673431 5.123637 2.746424 4.503622 7.255147 36 37 38 39 40 36 H 0.000000 37 H 5.530877 0.000000 38 H 6.602299 2.212706 0.000000 39 H 8.326649 4.656123 2.449363 0.000000 40 H 6.564475 6.332182 4.962195 4.308983 0.000000 41 H 4.134815 4.806929 4.305050 4.960094 2.475168 42 H 2.673041 7.058366 8.453911 10.373534 8.910202 43 H 3.304814 6.016392 7.627163 9.743454 9.045982 41 42 43 41 H 0.000000 42 H 6.550490 0.000000 43 H 6.686577 1.779905 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): 0.3159285 0.0584676 0.0553129 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 2804.2119429381 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-20190.chk" B after Tr= 0.028913 -0.006499 0.001946 Rot= 0.999999 -0.000014 -0.000320 -0.001503 Ang= -0.18 deg. B after Tr= 0.011746 -0.017466 0.008445 Rot= 1.000000 0.000598 -0.000423 -0.000463 Ang= 0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1701 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3267 363. Error on total polarization charges = 0.01007 SCF Done: E(RPBE1PBE) = -1753.10261144 A.U. after 13 cycles NFock= 13 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 -0.000546243 -0.001323177 -0.000974810 2 9 0.000652310 0.001111783 0.000866088 3 9 0.000549375 -0.001948542 0.001550623 4 8 0.001408605 -0.001755428 -0.000683482 5 1 -0.001719501 0.000230997 -0.000742432 6 7 -0.000808289 0.001515201 0.001406249 7 7 -0.000814022 -0.001656699 -0.000921252 8 7 -0.000322895 0.000637276 0.003205821 9 7 -0.000359024 -0.000585968 0.000589521 10 7 0.000209413 0.000056322 -0.000782468 11 6 0.001231253 0.000826257 -0.002195910 12 6 0.000395187 -0.000663231 -0.000713736 13 6 -0.000318001 -0.000316173 -0.001338193 14 6 0.000175800 0.002571801 -0.001329413 15 6 0.000487210 -0.000190838 0.001057370 16 6 -0.000571394 -0.000080869 0.000629595 17 6 -0.000626709 -0.000546914 -0.000740080 18 6 -0.000106731 0.000770479 -0.000279587 19 6 -0.000998015 -0.003065583 -0.000582150 20 6 0.001748628 0.000533655 0.000111896 21 6 -0.000061201 0.001078631 0.000671070 22 6 0.000975777 0.001615641 -0.000126005 23 6 0.000593874 0.000255981 0.001950909 24 6 -0.000643010 -0.000062320 -0.000710462 25 6 0.000132624 -0.000489599 -0.000304617 26 6 -0.000179914 0.000965285 0.000213033 27 6 0.000173235 0.000279284 -0.000852362 28 6 -0.000122685 0.000697690 0.000314876 29 6 0.000193181 -0.001148607 -0.000281963 30 6 -0.000021373 0.000122320 0.000204683 31 6 -0.000325067 -0.000333805 0.001239827 32 1 0.000097943 0.000093549 -0.000335210 33 1 -0.000143205 -0.000281044 0.000053567 34 1 0.000311793 -0.000136259 -0.000592385 35 1 0.000029030 0.000081298 -0.000016967 36 1 -0.000285818 0.000609121 -0.000376587 37 1 -0.000124288 0.000119895 0.000304752 38 1 0.000131464 -0.000341405 -0.000173837 39 1 -0.000072806 0.000046044 0.000353265 40 1 -0.000081356 0.000173278 0.000266383 41 1 0.000122253 -0.000132345 -0.000338225 42 1 -0.000313429 0.000904756 -0.000204473 43 1 -0.000053980 -0.000237739 0.000607075 ------------------------------------------------------------------- Cartesian Forces: Max 0.003205821 RMS 0.000875449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005160258 RMS 0.000874935 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= -3.95D-04 DEPred=-1.13D-03 R= 3.50D-01 Trust test= 3.50D-01 RLast= 1.97D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00867 0.01135 0.01144 0.01195 Eigenvalues --- 0.01418 0.01510 0.01565 0.01600 0.01692 Eigenvalues --- 0.01697 0.01741 0.01796 0.01832 0.01962 Eigenvalues --- 0.02046 0.02078 0.02078 0.02089 0.02139 Eigenvalues --- 0.02147 0.02181 0.02181 0.02183 0.02209 Eigenvalues --- 0.02212 0.02215 0.02221 0.02256 0.02274 Eigenvalues --- 0.02294 0.02326 0.02452 0.02474 0.02525 Eigenvalues --- 0.02562 0.03226 0.04406 0.05488 0.06763 Eigenvalues --- 0.07252 0.07449 0.09411 0.11018 0.12793 Eigenvalues --- 0.15989 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16009 0.16128 Eigenvalues --- 0.16309 0.17083 0.19352 0.22002 0.22114 Eigenvalues --- 0.22202 0.22984 0.23475 0.23595 0.23697 Eigenvalues --- 0.23866 0.24087 0.24668 0.24971 0.24973 Eigenvalues --- 0.24984 0.24997 0.24999 0.25000 0.25338 Eigenvalues --- 0.26381 0.27110 0.27910 0.28259 0.34331 Eigenvalues --- 0.34441 0.34952 0.34962 0.35129 0.35302 Eigenvalues --- 0.35363 0.35378 0.35437 0.35522 0.35599 Eigenvalues --- 0.35758 0.35796 0.35828 0.35908 0.39076 Eigenvalues --- 0.39967 0.41033 0.41686 0.42421 0.42472 Eigenvalues --- 0.43779 0.44211 0.45098 0.45501 0.45812 Eigenvalues --- 0.46710 0.46733 0.46775 0.47367 0.48286 Eigenvalues --- 0.48358 0.50618 0.51666 0.52399 0.52487 Eigenvalues --- 0.53854 0.54123 0.54522 0.55766 0.57750 Eigenvalues --- 0.59647 0.63393 1.26816 RFO step: Lambda=-2.74071997D-04 EMin= 2.30412557D-03 Quartic linear search produced a step of -0.33836. Iteration 1 RMS(Cart)= 0.03572909 RMS(Int)= 0.00023006 Iteration 2 RMS(Cart)= 0.00043853 RMS(Int)= 0.00001842 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33710 0.00152 0.00411 -0.00039 0.00373 3.34082 R2 3.17049 0.00171 0.00771 -0.00333 0.00438 3.17487 R3 2.54967 -0.00150 -0.00416 0.00195 -0.00222 2.54745 R4 2.59516 0.00027 -0.00752 0.00718 -0.00034 2.59482 R5 1.82354 0.00166 0.00135 0.00098 0.00233 1.82586 R6 2.65192 0.00163 0.00435 -0.00223 0.00212 2.65405 R7 2.56752 -0.00041 0.00008 -0.00068 -0.00060 2.56692 R8 2.49627 0.00020 -0.00080 0.00004 -0.00076 2.49552 R9 2.55033 0.00124 0.00137 -0.00041 0.00096 2.55129 R10 2.49466 0.00000 -0.00041 0.00033 -0.00008 2.49458 R11 2.54115 0.00042 0.00103 0.00013 0.00116 2.54230 R12 2.72471 -0.00068 -0.00144 0.00006 -0.00139 2.72332 R13 2.53653 0.00016 -0.00305 0.00308 0.00004 2.53657 R14 2.52545 -0.00050 0.00333 -0.00337 -0.00005 2.52541 R15 2.19655 -0.00075 -0.00016 -0.00029 -0.00045 2.19610 R16 2.04364 0.00035 0.00032 0.00016 0.00049 2.04413 R17 2.04073 0.00028 0.00036 0.00018 0.00054 2.04127 R18 2.92798 -0.00081 -0.00236 0.00080 -0.00156 2.92642 R19 2.05422 0.00077 0.00077 0.00064 0.00141 2.05563 R20 2.06350 0.00049 0.00054 0.00066 0.00120 2.06470 R21 2.96405 -0.00389 0.00111 -0.00967 -0.00856 2.95550 R22 2.78746 0.00171 -0.00083 0.00382 0.00299 2.79044 R23 2.64142 0.00039 -0.00038 0.00113 0.00078 2.64220 R24 2.64111 -0.00348 -0.00058 -0.00392 -0.00452 2.63659 R25 2.61881 0.00050 0.00069 0.00013 0.00086 2.61967 R26 2.04709 0.00014 0.00024 0.00005 0.00029 2.04738 R27 2.63745 -0.00021 0.00288 -0.00346 -0.00056 2.63689 R28 2.62184 -0.00075 -0.00733 0.00548 -0.00188 2.61996 R29 2.06058 0.00003 -0.00067 0.00064 -0.00003 2.06055 R30 2.59062 -0.00026 -0.00409 0.00340 -0.00073 2.58988 R31 2.60925 0.00076 0.00252 -0.00114 0.00138 2.61063 R32 2.05040 0.00055 0.00016 0.00051 0.00066 2.05107 R33 2.65914 -0.00059 -0.00563 0.00410 -0.00154 2.65760 R34 2.04423 0.00009 -0.00014 0.00032 0.00019 2.04442 R35 2.77893 -0.00020 0.00028 -0.00058 -0.00031 2.77863 R36 2.64810 -0.00037 -0.00007 -0.00056 -0.00063 2.64747 R37 2.64867 -0.00021 0.00032 -0.00089 -0.00057 2.64810 R38 2.61886 -0.00001 -0.00063 0.00076 0.00014 2.61900 R39 2.04829 0.00038 0.00055 0.00028 0.00083 2.04912 R40 2.64725 -0.00024 0.00043 -0.00098 -0.00054 2.64670 R41 2.04830 0.00024 0.00035 0.00020 0.00054 2.04885 R42 2.64915 -0.00026 -0.00015 -0.00036 -0.00050 2.64864 R43 2.70114 0.00035 -0.00020 0.00094 0.00074 2.70187 R44 2.61647 0.00018 -0.00023 0.00072 0.00049 2.61695 R45 2.04864 0.00022 0.00040 0.00007 0.00047 2.04911 R46 2.04828 0.00019 0.00011 0.00033 0.00044 2.04872 A1 1.55524 0.00001 -0.00152 0.00231 0.00077 1.55601 A2 1.91544 -0.00099 -0.00363 -0.00193 -0.00556 1.90989 A3 1.78281 0.00174 0.00296 -0.00019 0.00277 1.78558 A4 1.78075 0.00179 0.00331 -0.00018 0.00311 1.78387 A5 1.91983 -0.00131 -0.00230 -0.00002 -0.00233 1.91750 A6 2.11427 0.00019 -0.00069 0.00004 -0.00064 2.11363 A7 2.24850 0.00112 0.00283 -0.00002 0.00282 2.25132 A8 1.95493 0.00089 -0.00014 0.00279 0.00264 1.95757 A9 2.01567 -0.00191 -0.00359 0.00034 -0.00326 2.01240 A10 2.14905 0.00089 0.00153 -0.00009 0.00144 2.15049 A11 2.11840 0.00102 0.00207 -0.00018 0.00189 2.12029 A12 1.92569 -0.00031 -0.00039 0.00009 -0.00030 1.92539 A13 2.21744 0.00007 0.00036 -0.00100 -0.00064 2.21680 A14 2.14005 0.00024 0.00003 0.00092 0.00095 2.14099 A15 1.95277 0.00021 0.00129 0.00001 0.00129 1.95406 A16 1.88112 -0.00019 -0.00069 -0.00253 -0.00323 1.87790 A17 1.90477 0.00038 0.00225 0.00190 0.00415 1.90892 A18 1.92705 -0.00045 -0.00146 -0.00284 -0.00430 1.92275 A19 1.88611 -0.00018 -0.00119 0.00161 0.00042 1.88653 A20 1.91183 0.00024 -0.00017 0.00196 0.00180 1.91363 A21 1.83284 0.00043 0.00103 0.00364 0.00471 1.83756 A22 1.95745 -0.00011 -0.00258 0.00143 -0.00113 1.95632 A23 1.95348 0.00136 0.00299 0.00567 0.00869 1.96217 A24 1.93726 -0.00059 -0.00390 -0.00258 -0.00650 1.93076 A25 1.93356 -0.00036 0.00434 -0.00512 -0.00082 1.93274 A26 1.85133 -0.00073 -0.00187 -0.00315 -0.00507 1.84627 A27 2.08127 0.00381 0.00241 0.00576 0.00816 2.08942 A28 2.14362 -0.00516 -0.00706 -0.00429 -0.01135 2.13227 A29 2.05732 0.00134 0.00434 -0.00149 0.00290 2.06022 A30 2.07308 -0.00084 0.00256 -0.00371 -0.00105 2.07203 A31 2.13612 0.00065 -0.00201 0.00357 0.00154 2.13765 A32 2.07320 0.00017 -0.00092 0.00009 -0.00086 2.07233 A33 2.06186 0.00056 0.00164 -0.00008 0.00153 2.06338 A34 2.09193 -0.00040 0.00054 -0.00202 -0.00151 2.09042 A35 2.12829 -0.00016 -0.00219 0.00200 -0.00012 2.12817 A36 2.08574 -0.00068 -0.01008 0.00733 -0.00276 2.08299 A37 2.05641 0.00042 0.00584 -0.00418 0.00167 2.05808 A38 2.13995 0.00026 0.00403 -0.00308 0.00096 2.14092 A39 2.05933 0.00118 0.02064 -0.01517 0.00537 2.06470 A40 2.04896 -0.00276 0.00541 -0.01001 -0.00459 2.04437 A41 2.07453 0.00363 0.01054 -0.00114 0.00941 2.08394 A42 2.15871 -0.00085 -0.01590 0.01143 -0.00452 2.15419 A43 2.22482 0.00273 0.00262 0.00394 0.00656 2.23138 A44 2.04535 -0.00172 -0.00000 -0.00438 -0.00438 2.04097 A45 2.01302 -0.00101 -0.00262 0.00044 -0.00219 2.01083 A46 1.96992 -0.00091 0.00039 -0.00324 -0.00286 1.96706 A47 2.18783 0.00182 0.00038 0.00384 0.00422 2.19206 A48 2.12369 -0.00090 -0.00069 -0.00036 -0.00105 2.12264 A49 1.95124 -0.00035 -0.00090 -0.00039 -0.00131 1.94993 A50 2.09634 0.00052 0.00054 0.00170 0.00225 2.09859 A51 2.23560 -0.00017 0.00032 -0.00129 -0.00097 2.23464 A52 1.99334 0.00037 0.00217 -0.00136 0.00080 1.99415 A53 2.10296 -0.00048 -0.00309 0.00173 -0.00136 2.10160 A54 2.18677 0.00011 0.00095 -0.00033 0.00062 2.18739 A55 2.11934 0.00052 0.00059 0.00130 0.00190 2.12124 A56 2.08056 -0.00020 0.00043 -0.00109 -0.00066 2.07990 A57 2.08328 -0.00032 -0.00102 -0.00021 -0.00124 2.08204 A58 2.10332 0.00022 0.00066 0.00015 0.00081 2.10413 A59 2.11085 -0.00025 -0.00115 -0.00007 -0.00122 2.10964 A60 2.06900 0.00003 0.00048 -0.00008 0.00040 2.06941 A61 2.08750 0.00031 0.00061 0.00040 0.00101 2.08851 A62 2.09819 0.00012 0.00044 0.00055 0.00099 2.09918 A63 2.09749 -0.00043 -0.00105 -0.00095 -0.00200 2.09550 A64 2.10094 -0.00062 -0.00139 -0.00084 -0.00223 2.09871 A65 2.09106 0.00009 0.00033 0.00020 0.00053 2.09159 A66 2.09118 0.00053 0.00107 0.00063 0.00170 2.09288 A67 2.08592 0.00044 0.00095 0.00072 0.00166 2.08758 A68 2.09715 -0.00047 -0.00109 -0.00102 -0.00212 2.09503 A69 2.10012 0.00003 0.00015 0.00030 0.00045 2.10057 A70 2.10542 -0.00003 0.00019 -0.00022 -0.00002 2.10539 A71 2.08207 -0.00033 -0.00136 -0.00041 -0.00177 2.08029 A72 2.09570 0.00035 0.00117 0.00063 0.00180 2.09750 A73 3.13424 0.00069 0.00388 0.01917 0.02305 3.15729 A74 3.14079 0.00004 0.00026 0.00095 0.00122 3.14200 D1 0.00448 -0.00044 -0.00534 -0.00812 -0.01346 -0.00898 D2 3.08321 -0.00029 -0.00382 -0.00369 -0.00751 3.07570 D3 -0.01060 0.00048 0.00571 0.00871 0.01443 0.00383 D4 3.13428 0.00008 -0.00060 0.00320 0.00260 3.13688 D5 -2.90084 0.00076 0.00118 0.01690 0.01810 -2.88275 D6 -0.79515 0.00026 -0.00430 0.01686 0.01256 -0.78259 D7 1.28331 0.00019 -0.00642 0.01773 0.01129 1.29460 D8 0.00679 -0.00035 -0.00223 -0.00539 -0.00763 -0.00084 D9 3.13631 0.00000 -0.00043 0.00129 0.00086 3.13717 D10 -0.00610 0.00012 0.00044 0.00178 0.00222 -0.00388 D11 3.14016 0.00003 -0.00041 0.00022 -0.00019 3.13997 D12 0.00035 -0.00029 -0.00253 -0.00499 -0.00752 -0.00717 D13 -3.10772 -0.00021 0.00126 -0.00479 -0.00351 -3.11123 D14 -0.00453 0.00041 0.00299 0.00653 0.00953 0.00500 D15 -3.13428 0.00006 0.00123 -0.00003 0.00120 -3.13309 D16 0.00389 0.00010 0.00135 0.00207 0.00342 0.00731 D17 3.14106 0.00019 0.00215 0.00355 0.00570 -3.13643 D18 3.10864 -0.00002 -0.00296 0.00186 -0.00109 3.10755 D19 -0.03737 0.00007 -0.00215 0.00333 0.00118 -0.03618 D20 1.79012 -0.00039 -0.00301 -0.00656 -0.00957 1.78056 D21 -0.33165 0.00016 -0.00153 -0.00134 -0.00287 -0.33453 D22 -2.40659 -0.00023 -0.00219 -0.00329 -0.00548 -2.41207 D23 -1.31103 -0.00023 0.00174 -0.00633 -0.00459 -1.31561 D24 2.85038 0.00032 0.00322 -0.00110 0.00211 2.85249 D25 0.77544 -0.00007 0.00256 -0.00306 -0.00050 0.77494 D26 0.00330 0.00026 0.00336 0.00513 0.00848 0.01178 D27 -3.07805 0.00001 0.00187 0.00070 0.00258 -3.07547 D28 -0.01166 0.00010 0.00106 0.00164 0.00269 -0.00897 D29 -3.13846 -0.00006 -0.00134 -0.00110 -0.00245 -3.14091 D30 1.14205 -0.00030 0.00111 0.00697 0.00808 1.15012 D31 -0.97692 -0.00010 0.00569 0.00443 0.01013 -0.96679 D32 -3.02896 0.00140 0.00776 0.01320 0.02095 -3.00801 D33 -3.04603 -0.00070 0.00009 0.00184 0.00194 -3.04409 D34 1.11819 -0.00051 0.00468 -0.00070 0.00400 1.12218 D35 -0.93385 0.00099 0.00675 0.00807 0.01482 -0.91904 D36 -0.95536 -0.00079 -0.00169 0.00355 0.00186 -0.95350 D37 -3.07433 -0.00059 0.00289 0.00101 0.00391 -3.07042 D38 1.15681 0.00091 0.00497 0.00978 0.01473 1.17155 D39 -0.04578 0.00025 0.01356 0.00482 0.01838 -0.02740 D40 -3.13875 0.00032 0.01977 0.00530 0.02508 -3.11367 D41 1.99836 0.00033 0.01072 0.00862 0.01933 2.01769 D42 -1.09461 0.00040 0.01693 0.00909 0.02603 -1.06859 D43 -2.18332 -0.00089 0.01265 -0.00095 0.01169 -2.17163 D44 1.00689 -0.00081 0.01886 -0.00047 0.01840 1.02528 D45 0.09502 0.00053 0.00717 0.00619 0.01335 0.10836 D46 -3.04639 0.00060 0.00887 0.00886 0.01772 -3.02866 D47 -1.94420 -0.00062 0.00107 0.00137 0.00246 -1.94174 D48 1.19758 -0.00055 0.00278 0.00404 0.00683 1.20441 D49 2.23508 0.00073 0.00453 0.00926 0.01379 2.24887 D50 -0.90632 0.00080 0.00623 0.01194 0.01816 -0.88816 D51 -3.11482 0.00018 0.00216 0.00249 0.00469 -3.11013 D52 -0.01645 -0.00014 -0.00583 0.00110 -0.00472 -0.02116 D53 -0.01945 -0.00009 -0.00417 0.00195 -0.00215 -0.02159 D54 3.07893 -0.00040 -0.01217 0.00056 -0.01155 3.06738 D55 0.06793 -0.00049 -0.00141 -0.00951 -0.01088 0.05705 D56 -3.12203 0.00009 0.00009 -0.00276 -0.00263 -3.12466 D57 -3.02568 -0.00048 0.00479 -0.00923 -0.00443 -3.03011 D58 0.06754 0.00010 0.00628 -0.00248 0.00382 0.07136 D59 3.13632 -0.00001 -0.00201 0.00447 0.00249 3.13881 D60 -0.05591 0.00001 -0.00203 0.00216 0.00019 -0.05572 D61 0.03637 0.00028 0.00573 0.00572 0.01148 0.04785 D62 3.12733 0.00030 0.00572 0.00341 0.00918 3.13650 D63 -3.10620 -0.00000 0.00482 -0.00725 -0.00238 -3.10859 D64 0.08405 0.00002 0.00888 -0.00867 0.00022 0.08427 D65 0.08687 -0.00006 0.00481 -0.00495 -0.00013 0.08675 D66 -3.00606 -0.00003 0.00886 -0.00638 0.00248 -3.00358 D67 -0.03928 0.00006 -0.00241 0.00413 0.00171 -0.03757 D68 3.05122 0.00004 -0.00663 0.00561 -0.00101 3.05021 D69 3.05496 0.00033 -0.00167 0.00608 0.00445 3.05941 D70 -0.03760 -0.00008 -0.00304 -0.00054 -0.00360 -0.04120 D71 0.08533 0.00003 -0.00024 0.00056 0.00031 0.08565 D72 -3.12433 0.00021 0.00144 0.00528 0.00672 -3.11761 D73 -3.05645 -0.00004 -0.00192 -0.00208 -0.00400 -3.06045 D74 0.01708 0.00014 -0.00024 0.00264 0.00240 0.01948 D75 0.01519 -0.00045 -0.00522 -0.00797 -0.01319 0.00200 D76 3.14117 -0.00029 -0.00271 -0.00506 -0.00778 3.13339 D77 -3.13002 -0.00001 0.00171 -0.00191 -0.00020 -3.13022 D78 -0.00405 0.00015 0.00423 0.00100 0.00521 0.00117 D79 -3.06208 0.00008 0.00463 -0.00184 0.00279 -3.05930 D80 0.07930 0.00007 0.00448 -0.00214 0.00234 0.08164 D81 0.09604 -0.00010 0.00194 -0.00490 -0.00296 0.09308 D82 -3.04577 -0.00011 0.00180 -0.00519 -0.00340 -3.04917 D83 -3.13962 0.00001 0.00035 0.00001 0.00036 -3.13926 D84 0.00790 0.00002 0.00093 -0.00003 0.00090 0.00879 D85 0.00219 0.00002 0.00049 0.00031 0.00080 0.00299 D86 -3.13348 0.00004 0.00107 0.00026 0.00134 -3.13214 D87 3.13999 -0.00001 -0.00026 -0.00021 -0.00047 3.13952 D88 -0.00001 -0.00001 -0.00054 0.00012 -0.00042 -0.00043 D89 -0.00181 -0.00003 -0.00040 -0.00050 -0.00090 -0.00271 D90 3.14137 -0.00002 -0.00068 -0.00017 -0.00085 3.14052 D91 -0.00103 -0.00000 -0.00020 0.00013 -0.00007 -0.00110 D92 -3.14074 0.00000 0.00008 -0.00000 0.00008 -3.14066 D93 3.13478 -0.00002 -0.00077 0.00017 -0.00060 3.13417 D94 -0.00493 -0.00001 -0.00049 0.00004 -0.00045 -0.00538 D95 -0.00052 -0.00002 -0.00020 -0.00037 -0.00057 -0.00109 D96 -3.14152 -0.00001 -0.00005 -0.00027 -0.00032 3.14134 D97 3.13919 -0.00002 -0.00047 -0.00024 -0.00072 3.13847 D98 -0.00181 -0.00002 -0.00033 -0.00014 -0.00047 -0.00228 D99 0.00089 0.00002 0.00029 0.00018 0.00047 0.00136 D100 -3.14155 0.00001 0.00021 0.00017 0.00038 -3.14117 D101 -3.14129 0.00001 0.00014 0.00008 0.00022 -3.14107 D102 -0.00055 0.00001 0.00006 0.00007 0.00014 -0.00041 D103 0.00028 0.00001 0.00001 0.00026 0.00027 0.00055 D104 3.14028 0.00000 0.00029 -0.00008 0.00022 3.14049 D105 -3.14046 0.00001 0.00009 0.00027 0.00036 -3.14010 D106 -0.00047 0.00001 0.00037 -0.00007 0.00030 -0.00016 Item Value Threshold Converged? Maximum Force 0.005160 0.000002 NO RMS Force 0.000875 0.000001 NO Maximum Displacement 0.150110 0.000006 NO RMS Displacement 0.035730 0.000004 NO Predicted change in Energy=-2.748122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191885 5.347227 7.729369 2 9 0 -0.358210 7.440098 1.469141 3 9 0 2.983238 10.142034 4.799758 4 8 0 2.713846 5.918037 5.033530 5 1 0 1.768203 5.727781 4.977721 6 7 0 5.159152 6.096945 1.626450 7 7 0 4.910870 8.153380 2.537444 8 7 0 4.743284 7.194561 3.473023 9 7 0 1.874253 7.719398 8.744718 10 7 0 -0.099386 9.169839 15.937036 11 6 0 5.160860 7.444119 1.452522 12 6 0 4.888831 5.979687 2.913729 13 6 0 4.408386 7.532283 4.833395 14 6 0 2.906097 7.305698 5.133276 15 6 0 2.016442 8.097089 4.119248 16 6 0 1.186936 7.400969 3.234783 17 6 0 0.435628 8.121500 2.319294 18 6 0 0.434901 9.516752 2.300348 19 6 0 1.283635 10.208276 3.151007 20 6 0 2.064878 9.487662 4.016259 21 6 0 2.554876 7.828451 6.468880 22 6 0 2.197078 7.109853 7.593200 23 6 0 1.766509 5.498410 9.347651 24 6 0 1.638613 6.846145 9.728504 25 6 0 1.268293 7.318974 11.070640 26 6 0 1.111180 6.431111 12.142910 27 6 0 0.758950 6.898731 13.399106 28 6 0 0.559971 8.270867 13.597247 29 6 0 0.717097 9.168140 12.532025 30 6 0 1.068930 8.690009 11.280880 31 6 0 0.196215 8.757372 14.891556 32 1 0 5.354874 7.918318 0.499851 33 1 0 4.791760 5.063071 3.476943 34 1 0 1.145183 6.318728 3.206018 35 1 0 -0.276541 10.018060 1.643460 36 1 0 2.572210 8.906314 6.595210 37 1 0 1.618048 4.616654 9.956657 38 1 0 1.267656 5.366239 12.011098 39 1 0 0.639438 6.207618 14.225894 40 1 0 0.562583 10.229822 12.689358 41 1 0 1.191921 9.375723 10.450203 42 1 0 4.667758 8.577608 4.986091 43 1 0 4.988671 6.906447 5.515562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076266 0.000000 3 F 5.674420 5.436795 0.000000 4 O 2.804607 4.945610 4.239030 0.000000 5 H 2.809964 4.445648 4.581879 0.966206 0.000000 6 N 6.827326 5.680677 5.582762 4.197585 4.781824 7 N 6.497958 5.423398 3.576112 4.006759 4.659918 8 N 5.295164 5.486444 3.680433 2.860649 3.642344 9 N 2.599812 7.615505 4.760434 4.209839 4.262400 10 N 9.339598 14.573228 11.596841 11.720706 11.637966 11 C 7.253315 5.519097 4.819209 4.597871 5.184879 12 C 5.555530 5.634809 4.951113 3.037748 3.749912 13 C 4.251355 5.834993 2.973714 2.348896 3.201192 14 C 3.329476 4.909139 2.856919 1.404462 1.951621 15 C 4.541530 3.618518 2.362116 2.463849 2.532235 16 C 5.042726 2.346592 3.631706 2.786761 2.485008 17 C 6.328502 1.348053 4.089691 4.172841 3.817444 18 C 7.067263 2.373272 3.623817 5.061089 4.827247 19 C 6.739149 3.631409 2.368844 4.898526 4.862770 20 C 5.562960 4.068375 1.373120 3.768053 3.892188 21 C 2.806612 5.799506 2.884810 2.394825 2.693553 22 C 1.767886 6.643994 4.197081 2.870434 2.989112 23 C 1.680070 8.387818 6.612640 4.436798 4.375946 24 C 2.559181 8.518049 6.079757 4.905130 4.882364 25 C 3.988095 9.739043 7.087642 6.363879 6.317078 26 C 4.671410 10.821576 8.437858 7.305825 7.229543 27 C 6.050321 11.994381 9.455965 8.646748 8.562094 28 C 6.755946 12.191151 9.315004 9.138503 9.067708 29 C 6.311884 11.248546 8.116146 8.412943 8.367102 30 C 5.004843 9.993459 6.912156 7.029862 6.999542 31 C 8.179774 13.498289 10.560737 10.563189 10.484927 32 H 8.299454 5.814426 5.390618 5.615193 6.141171 33 H 4.992316 6.016952 5.551257 2.733432 3.440359 34 H 4.743428 2.556247 4.531680 2.441528 1.968833 35 H 8.059039 2.585139 4.539135 6.102883 5.805581 36 H 3.754739 6.083891 2.218017 3.374716 3.655922 37 H 2.413263 9.160532 7.680311 5.208796 5.103622 38 H 4.380384 10.866332 8.817872 7.147195 7.060428 39 H 6.734627 12.854923 10.479746 9.427969 9.329151 40 H 7.148137 11.598434 8.253064 9.046057 9.010618 41 H 4.963029 9.317136 5.976921 6.603954 6.602094 42 H 4.908247 6.238847 2.306460 3.300506 4.065587 43 H 3.892829 6.726622 3.873391 2.526685 3.471303 6 7 8 9 10 6 N 0.000000 7 N 2.262847 0.000000 8 N 2.188044 1.350084 0.000000 9 N 8.005789 6.923846 6.024746 0.000000 10 N 15.552742 14.341720 13.516834 7.597925 0.000000 11 C 1.358355 1.320076 2.078238 8.003355 15.506433 12 C 1.320572 2.206131 1.345330 6.790782 14.306149 13 C 3.592818 2.430976 1.441119 4.664257 12.095141 14 C 4.339950 3.387628 2.478719 3.778673 11.367902 15 C 4.482325 3.298937 2.944118 4.643043 12.053532 16 C 4.479477 3.862653 3.570291 5.561762 12.889173 17 C 5.185608 4.480669 4.554800 6.596772 13.668509 18 C 5.870925 4.685008 5.032882 6.843400 13.651559 19 C 5.852089 4.213775 4.599495 6.150850 12.902467 20 C 5.175198 3.473741 3.567531 5.051873 12.119818 21 C 5.764503 4.594831 3.763789 2.377937 9.924234 22 C 6.738099 5.832177 4.844192 1.342295 8.895892 23 C 8.454893 7.957059 6.800689 2.303894 7.770518 24 C 8.865595 8.007988 6.992240 1.336387 6.853179 25 C 10.287121 9.315581 8.355527 2.436686 5.383127 26 C 11.273583 10.472289 9.430906 3.713445 4.833373 27 C 12.593652 11.695653 10.699980 4.855998 3.512230 28 C 13.006859 11.885427 11.007200 5.057518 2.591817 29 C 12.169456 10.886189 10.107953 4.216818 3.501535 30 C 10.801014 9.565362 8.757846 2.832445 4.824416 31 C 14.410817 13.236950 12.389556 6.455758 1.162127 32 H 2.150565 2.098613 3.120515 8.951655 16.420169 33 H 2.151325 3.232159 2.132044 6.581593 14.001527 34 H 4.319279 4.241856 3.712776 5.759394 13.105595 35 H 6.702402 5.584396 6.043020 7.767730 14.319818 36 H 6.266849 4.743597 4.170337 2.552704 9.719907 37 H 9.171861 8.854142 7.645274 3.340876 7.710123 38 H 11.113891 10.525744 9.397950 4.071185 5.634640 39 H 13.386040 12.595673 11.551617 5.818379 3.499802 40 H 12.672689 11.237463 10.565600 4.856222 3.479825 41 H 10.215083 8.828163 8.127158 2.473392 5.640497 42 H 4.205038 2.496987 2.051316 4.761037 11.958244 43 H 3.976123 3.229564 2.077304 4.559379 11.816022 11 12 13 14 15 11 C 0.000000 12 C 2.086549 0.000000 13 C 3.464721 2.515254 0.000000 14 C 4.318688 3.258209 1.548593 0.000000 15 C 4.174346 3.766601 2.559377 1.563982 0.000000 16 C 4.355501 3.978335 3.598687 2.562981 1.398192 17 C 4.851594 4.977121 4.738216 3.832394 2.395705 18 C 5.229657 5.720538 5.113025 4.361313 2.797340 19 C 5.055521 5.561898 4.444709 3.871271 2.435490 20 C 4.509315 4.636396 3.159628 2.591591 1.395223 21 C 5.665925 4.637281 2.489583 1.476640 2.425458 22 C 6.826688 5.515457 3.561580 2.567546 3.616021 23 C 8.811382 7.167697 5.612011 4.725030 5.843954 24 C 9.014193 7.599726 5.666085 4.788928 5.759459 25 C 10.376702 9.024256 6.986338 6.159129 7.034703 26 C 11.476519 9.982596 8.094020 7.288457 8.244643 27 C 12.743435 11.306799 9.332266 8.549843 9.441034 28 C 13.013302 11.752705 9.600047 8.835987 9.590827 29 C 12.061288 10.958157 8.693132 7.937374 8.579642 30 C 10.718804 9.588884 7.352711 6.563881 7.248331 31 C 14.386798 13.160718 10.973141 10.231072 10.944945 32 H 1.081706 3.130861 4.452467 5.276403 4.927182 33 H 3.147047 1.080193 2.843228 3.365789 4.161755 34 H 4.524038 3.770317 3.843120 2.790923 2.180745 35 H 6.018884 6.678556 6.188967 5.446550 3.882967 36 H 5.940233 5.242631 2.891971 2.193332 2.663478 37 H 9.636721 7.884080 6.521863 5.670541 6.807899 38 H 11.443694 9.810777 8.128675 7.331468 8.384480 39 H 13.606294 12.086123 10.206799 9.435000 10.373550 40 H 12.456756 11.504043 9.153309 8.434272 8.950366 41 H 10.022067 9.055311 6.729967 5.957610 6.511201 42 H 3.743535 3.330578 1.087792 2.177812 2.830511 43 H 4.102077 2.763764 1.092590 2.154682 3.493060 16 17 18 19 20 16 C 0.000000 17 C 1.386271 0.000000 18 C 2.432131 1.395381 0.000000 19 C 2.810221 2.401145 1.386425 0.000000 20 C 2.394948 2.720394 2.366859 1.370507 0.000000 21 C 3.537426 4.668635 4.972053 4.276436 3.001404 22 C 4.483407 5.651568 6.075583 5.492512 4.297204 23 C 6.428281 7.619032 8.220993 7.798359 6.665350 24 C 6.533013 7.613810 7.984896 7.395499 6.307857 25 C 7.836709 8.827425 9.079801 8.430237 7.423075 26 C 8.961088 9.990857 10.337048 9.754540 8.734672 27 C 10.185720 11.151768 11.407956 10.782019 9.820684 28 C 10.417796 11.279627 11.366080 10.648999 9.774490 29 C 9.475355 10.270080 10.241502 9.455493 8.627681 30 C 8.149554 9.001905 9.040766 8.273214 7.375831 31 C 11.777169 12.590608 12.616344 11.879735 11.058811 32 H 5.011907 5.248870 5.477492 5.370989 5.064784 33 H 4.303390 5.447019 6.340494 6.235889 5.225299 34 H 1.083428 2.130665 3.398837 3.892400 3.397716 35 H 3.394590 2.135621 1.090395 2.177849 3.375462 36 H 3.934148 4.844004 4.835966 3.901035 2.691903 37 H 7.288475 8.485952 9.166780 8.814474 7.695109 38 H 9.009459 10.110133 10.593342 10.096870 9.029902 39 H 11.069253 12.061161 12.377837 11.792938 10.817912 40 H 9.888439 10.582975 10.414235 9.565591 8.833478 41 H 7.480773 8.261763 8.186153 7.347096 6.493860 42 H 4.070341 5.023023 5.100224 4.180778 2.922970 43 H 4.460908 5.694092 6.155332 5.497317 4.178414 21 22 23 24 25 21 C 0.000000 22 C 1.381484 0.000000 23 C 3.786547 2.420793 0.000000 24 C 3.525566 2.222825 1.406342 0.000000 25 C 4.805316 3.605407 2.555654 1.470385 0.000000 26 C 6.019256 4.726492 3.018752 2.505952 1.400981 27 C 7.219264 5.985092 4.403450 3.774903 2.420287 28 C 7.415456 6.330612 5.215488 4.261510 2.791337 29 C 6.475641 5.551475 4.970757 3.755074 2.420511 30 C 5.109370 4.167564 3.796090 2.476740 1.401315 31 C 8.795888 7.744919 6.619784 5.691256 4.221106 32 H 6.593737 7.806465 9.849664 10.006407 11.349050 33 H 4.647866 5.278755 6.618676 7.225213 8.669957 34 H 3.861705 4.580364 6.227248 6.562352 7.928930 35 H 6.007994 7.069362 9.162743 8.893639 9.926898 36 H 1.085379 2.089013 4.454087 3.864380 4.924360 37 H 4.832999 3.483855 1.081860 2.241229 2.943776 38 H 6.199645 4.839611 2.712982 2.745535 2.167403 39 H 8.152746 6.872619 5.056731 4.651084 3.403850 40 H 6.959178 6.194885 5.916309 4.623177 3.404602 41 H 4.483596 3.782456 4.071773 2.668174 2.149650 42 H 2.687781 3.880152 6.076340 5.887628 7.082532 43 H 2.771689 3.485820 5.200942 5.382881 6.698528 26 27 28 29 30 26 C 0.000000 27 C 1.385916 0.000000 28 C 2.409072 1.400574 0.000000 29 C 2.792497 2.429773 1.401600 0.000000 30 C 2.418160 2.791352 2.408376 1.384832 0.000000 31 C 3.715333 2.449208 1.429770 2.451007 3.715259 32 H 12.481248 13.731455 13.951959 12.955471 11.627356 33 H 9.514052 10.866578 11.428846 10.744718 9.376330 34 H 8.937663 10.216880 10.589190 9.760984 8.416186 35 H 11.181701 12.206461 12.109726 10.966792 9.821094 36 H 6.248057 7.321974 7.313099 6.225413 4.925661 37 H 2.885978 4.218576 5.265614 5.306623 4.318254 38 H 1.084348 2.129292 3.384310 3.876716 3.408835 39 H 2.147396 1.084204 2.158358 3.411731 3.875543 40 H 3.876825 3.411520 2.159114 1.084342 2.147376 41 H 3.397428 3.875433 3.394695 2.145351 1.084138 42 H 8.275068 9.427419 9.545680 8.538007 7.251797 43 H 7.693024 8.946556 9.316042 8.520114 7.196134 31 32 33 34 35 31 C 0.000000 32 H 15.311333 0.000000 33 H 12.847578 4.163245 0.000000 34 H 11.974945 5.253906 3.866212 0.000000 35 H 13.316339 6.117973 7.321287 4.260040 0.000000 36 H 8.631158 6.772943 5.424067 4.496513 5.819896 37 H 6.596998 10.690932 7.228999 6.977950 10.093261 38 H 4.576550 12.479073 9.238128 8.857294 11.467864 39 H 2.672226 14.613900 11.579797 11.032035 13.178624 40 H 2.674324 13.300120 11.377602 10.274717 11.079749 41 H 4.593409 10.884103 8.954561 7.862927 8.951408 42 H 10.869464 4.586190 3.826861 4.547497 6.139558 43 H 10.691249 5.129849 2.755499 4.522368 7.238630 36 37 38 39 40 36 H 0.000000 37 H 5.532714 0.000000 38 H 6.600441 2.214809 0.000000 39 H 8.321412 4.659960 2.451102 0.000000 40 H 6.552016 6.331613 4.961009 4.306387 0.000000 41 H 4.121470 4.803531 4.303265 4.959634 2.477775 42 H 2.662449 7.049568 8.439449 10.354621 8.883839 43 H 3.317286 6.027236 7.642655 9.760844 9.060818 41 42 43 41 H 0.000000 42 H 6.524948 0.000000 43 H 6.698008 1.782162 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): 0.3161241 0.0584758 0.0553334 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 2804.8890752752 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.020443 0.004421 0.002037 Rot= 1.000000 -0.000012 0.000158 0.000936 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 3.11D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2299 398. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1707 224. EnCoef did 8 forward-backward iterations Error on total polarization charges = 0.01008 SCF Done: E(RPBE1PBE) = -1753.10285630 A.U. after 12 cycles NFock= 12 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 0.000365238 -0.000598063 -0.000957505 2 9 0.000447891 0.000469427 0.000406885 3 9 -0.000184665 -0.000107360 0.000544659 4 8 0.000295123 -0.000856193 0.000714070 5 1 -0.000266309 0.000077023 0.000065497 6 7 0.000121104 0.000468402 0.000778251 7 7 0.000575460 -0.000601026 -0.000264953 8 7 -0.000480878 -0.000130556 0.001312387 9 7 0.000096845 -0.000007418 0.000260975 10 7 0.000039944 -0.000645530 0.000047556 11 6 -0.000400644 0.000433021 -0.000994174 12 6 0.000120261 -0.000290070 -0.000406703 13 6 0.000267613 0.000048815 -0.000476527 14 6 0.000463170 0.001327035 -0.001113043 15 6 -0.000146415 -0.000946008 0.000277097 16 6 -0.000121306 0.000199411 0.000318327 17 6 -0.000430383 -0.000616017 -0.000154545 18 6 0.000094151 0.000771571 0.000053360 19 6 -0.000053983 -0.001229201 -0.000105478 20 6 -0.000005311 0.000810329 -0.000354638 21 6 -0.000401319 0.000020591 0.000607211 22 6 -0.000299118 0.000586469 0.000126684 23 6 -0.000256554 0.000244470 0.000374613 24 6 0.000227185 -0.000046190 -0.000626659 25 6 0.000091905 -0.000308918 -0.000042602 26 6 -0.000107463 0.000208776 0.000212442 27 6 0.000141194 -0.000115059 -0.000562836 28 6 -0.000073636 -0.000468928 0.000489700 29 6 0.000072519 -0.000207591 -0.000226978 30 6 -0.000119655 0.000362600 0.000323662 31 6 -0.000022401 0.001288143 -0.000303818 32 1 0.000049722 0.000037610 -0.000085980 33 1 -0.000044181 -0.000082403 0.000058681 34 1 0.000032801 -0.000076982 -0.000338142 35 1 0.000057530 0.000039798 0.000013255 36 1 0.000030062 0.000141255 -0.000072691 37 1 -0.000042804 0.000063852 0.000053334 38 1 0.000026528 -0.000107906 -0.000049152 39 1 -0.000009673 -0.000021645 0.000066734 40 1 -0.000021632 0.000083549 0.000062803 41 1 0.000032358 -0.000048776 -0.000040080 42 1 -0.000063586 -0.000034781 0.000000345 43 1 -0.000096688 -0.000135528 0.000007973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327035 RMS 0.000419084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001356874 RMS 0.000291704 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= -2.45D-04 DEPred=-2.75D-04 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 9.35D-02 DXNew= 4.2426D-01 2.8055D-01 Trust test= 8.91D-01 RLast= 9.35D-02 DXMaxT set to 2.81D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00232 0.00817 0.01137 0.01146 0.01194 Eigenvalues --- 0.01401 0.01444 0.01560 0.01583 0.01692 Eigenvalues --- 0.01721 0.01796 0.01831 0.01933 0.02039 Eigenvalues --- 0.02062 0.02078 0.02078 0.02108 0.02139 Eigenvalues --- 0.02147 0.02167 0.02181 0.02181 0.02211 Eigenvalues --- 0.02212 0.02214 0.02215 0.02255 0.02295 Eigenvalues --- 0.02323 0.02369 0.02452 0.02503 0.02525 Eigenvalues --- 0.02607 0.03538 0.04525 0.05489 0.06758 Eigenvalues --- 0.07272 0.08212 0.09397 0.11740 0.12810 Eigenvalues --- 0.15978 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16088 Eigenvalues --- 0.16177 0.17018 0.19261 0.22000 0.22055 Eigenvalues --- 0.22903 0.23015 0.23474 0.23585 0.23746 Eigenvalues --- 0.23833 0.23950 0.24559 0.24944 0.24971 Eigenvalues --- 0.24977 0.24995 0.24999 0.24999 0.25727 Eigenvalues --- 0.26994 0.27642 0.28098 0.28881 0.34333 Eigenvalues --- 0.34558 0.34672 0.34952 0.34996 0.35300 Eigenvalues --- 0.35361 0.35379 0.35437 0.35510 0.35594 Eigenvalues --- 0.35617 0.35790 0.35797 0.35878 0.37073 Eigenvalues --- 0.39915 0.41023 0.41692 0.42460 0.42663 Eigenvalues --- 0.43713 0.44193 0.44649 0.45495 0.45768 Eigenvalues --- 0.46340 0.46713 0.46767 0.46856 0.48261 Eigenvalues --- 0.48642 0.49423 0.51656 0.52030 0.52501 Eigenvalues --- 0.53518 0.54083 0.54389 0.55864 0.57380 Eigenvalues --- 0.59560 0.63210 1.26749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.27952387D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.86283 0.13717 Iteration 1 RMS(Cart)= 0.01151930 RMS(Int)= 0.00017740 Iteration 2 RMS(Cart)= 0.00018420 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34082 0.00032 -0.00051 0.00218 0.00167 3.34249 R2 3.17487 0.00041 -0.00060 0.00202 0.00141 3.17629 R3 2.54745 -0.00076 0.00030 -0.00148 -0.00118 2.54627 R4 2.59482 0.00014 0.00005 0.00096 0.00101 2.59583 R5 1.82586 0.00024 -0.00032 0.00128 0.00096 1.82683 R6 2.65405 0.00071 -0.00029 0.00172 0.00143 2.65548 R7 2.56692 -0.00004 0.00008 -0.00035 -0.00026 2.56666 R8 2.49552 -0.00004 0.00010 -0.00023 -0.00012 2.49540 R9 2.55129 0.00049 -0.00013 0.00103 0.00090 2.55219 R10 2.49458 -0.00006 0.00001 -0.00006 -0.00004 2.49454 R11 2.54230 0.00015 -0.00016 0.00058 0.00042 2.54272 R12 2.72332 -0.00036 0.00019 -0.00111 -0.00092 2.72240 R13 2.53657 -0.00032 -0.00001 -0.00010 -0.00010 2.53647 R14 2.52541 -0.00049 0.00001 -0.00105 -0.00104 2.52436 R15 2.19610 -0.00020 0.00006 -0.00029 -0.00023 2.19587 R16 2.04413 0.00010 -0.00007 0.00041 0.00034 2.04447 R17 2.04127 0.00010 -0.00007 0.00041 0.00034 2.04161 R18 2.92642 0.00003 0.00021 -0.00047 -0.00026 2.92616 R19 2.05563 -0.00005 -0.00019 0.00059 0.00040 2.05603 R20 2.06470 0.00003 -0.00016 0.00053 0.00036 2.06506 R21 2.95550 -0.00060 0.00117 -0.00510 -0.00392 2.95157 R22 2.79044 -0.00003 -0.00041 0.00168 0.00127 2.79171 R23 2.64220 0.00004 -0.00011 0.00040 0.00030 2.64250 R24 2.63659 0.00005 0.00062 -0.00144 -0.00082 2.63577 R25 2.61967 0.00009 -0.00012 0.00049 0.00037 2.62004 R26 2.04738 0.00008 -0.00004 0.00033 0.00029 2.04767 R27 2.63689 0.00021 0.00008 -0.00021 -0.00014 2.63675 R28 2.61996 -0.00066 0.00026 -0.00102 -0.00077 2.61920 R29 2.06055 -0.00003 0.00000 0.00001 0.00002 2.06057 R30 2.58988 -0.00059 0.00010 -0.00069 -0.00059 2.58929 R31 2.61063 -0.00081 -0.00019 -0.00090 -0.00109 2.60954 R32 2.05107 0.00013 -0.00009 0.00024 0.00015 2.05122 R33 2.65760 -0.00010 0.00021 -0.00022 -0.00001 2.65759 R34 2.04442 -0.00002 -0.00003 0.00006 0.00004 2.04446 R35 2.77863 -0.00003 0.00004 -0.00022 -0.00018 2.77845 R36 2.64747 -0.00012 0.00009 -0.00045 -0.00036 2.64711 R37 2.64810 0.00024 0.00008 0.00013 0.00021 2.64831 R38 2.61900 -0.00023 -0.00002 -0.00025 -0.00027 2.61873 R39 2.04912 0.00012 -0.00011 0.00054 0.00043 2.04955 R40 2.64670 0.00018 0.00007 0.00002 0.00009 2.64679 R41 2.04885 0.00007 -0.00007 0.00033 0.00026 2.04911 R42 2.64864 -0.00004 0.00007 -0.00026 -0.00019 2.64845 R43 2.70187 -0.00002 -0.00010 0.00030 0.00020 2.70207 R44 2.61695 -0.00022 -0.00007 -0.00011 -0.00017 2.61678 R45 2.04911 0.00009 -0.00006 0.00036 0.00029 2.04940 R46 2.04872 0.00000 -0.00006 0.00018 0.00012 2.04885 A1 1.55601 -0.00058 -0.00011 -0.00098 -0.00108 1.55493 A2 1.90989 -0.00024 0.00076 -0.00317 -0.00241 1.90748 A3 1.78558 0.00066 -0.00038 0.00300 0.00262 1.78820 A4 1.78387 0.00064 -0.00043 0.00333 0.00290 1.78677 A5 1.91750 -0.00046 0.00032 -0.00207 -0.00175 1.91575 A6 2.11363 0.00016 0.00009 0.00021 0.00030 2.11393 A7 2.25132 0.00030 -0.00039 0.00185 0.00146 2.25278 A8 1.95757 -0.00039 -0.00036 -0.00018 -0.00054 1.95703 A9 2.01240 -0.00072 0.00045 -0.00370 -0.00326 2.00915 A10 2.15049 0.00035 -0.00020 0.00174 0.00154 2.15202 A11 2.12029 0.00037 -0.00026 0.00195 0.00169 2.12198 A12 1.92539 -0.00012 0.00004 -0.00054 -0.00050 1.92489 A13 2.21680 0.00007 0.00009 0.00001 0.00010 2.21690 A14 2.14099 0.00004 -0.00013 0.00053 0.00040 2.14139 A15 1.95406 -0.00004 -0.00018 0.00025 0.00007 1.95413 A16 1.87790 0.00009 0.00044 -0.00028 0.00016 1.87806 A17 1.90892 -0.00002 -0.00057 0.00103 0.00046 1.90938 A18 1.92275 0.00002 0.00059 -0.00150 -0.00091 1.92184 A19 1.88653 -0.00011 -0.00006 -0.00081 -0.00087 1.88566 A20 1.91363 0.00006 -0.00025 0.00138 0.00113 1.91476 A21 1.83756 -0.00027 -0.00065 0.00155 0.00091 1.83846 A22 1.95632 0.00042 0.00016 0.00062 0.00077 1.95709 A23 1.96217 -0.00033 -0.00119 -0.00119 -0.00238 1.95979 A24 1.93076 0.00029 0.00089 -0.00048 0.00042 1.93118 A25 1.93274 0.00041 0.00011 0.00095 0.00107 1.93381 A26 1.84627 -0.00048 0.00069 -0.00143 -0.00073 1.84554 A27 2.08942 0.00104 -0.00112 0.00442 0.00330 2.09273 A28 2.13227 -0.00103 0.00156 -0.00524 -0.00368 2.12859 A29 2.06022 -0.00001 -0.00040 0.00069 0.00029 2.06051 A30 2.07203 -0.00018 0.00014 -0.00088 -0.00074 2.07129 A31 2.13765 0.00032 -0.00021 0.00145 0.00124 2.13889 A32 2.07233 -0.00015 0.00012 -0.00087 -0.00076 2.07157 A33 2.06338 0.00009 -0.00021 0.00069 0.00047 2.06386 A34 2.09042 -0.00017 0.00021 -0.00119 -0.00099 2.08943 A35 2.12817 0.00009 0.00002 0.00063 0.00064 2.12882 A36 2.08299 -0.00027 0.00038 -0.00109 -0.00072 2.08227 A37 2.05808 0.00019 -0.00023 0.00088 0.00066 2.05873 A38 2.14092 0.00007 -0.00013 0.00021 0.00008 2.14100 A39 2.06470 0.00048 -0.00074 0.00156 0.00082 2.06552 A40 2.04437 -0.00026 0.00063 -0.00238 -0.00176 2.04261 A41 2.08394 0.00038 -0.00129 0.00337 0.00208 2.08601 A42 2.15419 -0.00010 0.00062 -0.00078 -0.00016 2.15404 A43 2.23138 -0.00126 -0.00090 -0.00182 -0.00272 2.22865 A44 2.04097 0.00054 0.00060 0.00028 0.00088 2.04185 A45 2.01083 0.00072 0.00030 0.00154 0.00184 2.01267 A46 1.96706 0.00057 0.00039 0.00034 0.00073 1.96779 A47 2.19206 -0.00100 -0.00058 -0.00091 -0.00149 2.19057 A48 2.12264 0.00043 0.00014 0.00073 0.00087 2.12351 A49 1.94993 0.00009 0.00018 -0.00014 0.00005 1.94998 A50 2.09859 0.00005 -0.00031 0.00116 0.00085 2.09944 A51 2.23464 -0.00013 0.00013 -0.00104 -0.00091 2.23373 A52 1.99415 0.00031 -0.00011 0.00095 0.00084 1.99499 A53 2.10160 -0.00021 0.00019 -0.00086 -0.00068 2.10092 A54 2.18739 -0.00010 -0.00009 -0.00008 -0.00016 2.18723 A55 2.12124 0.00004 -0.00026 0.00086 0.00060 2.12184 A56 2.07990 -0.00000 0.00009 -0.00032 -0.00023 2.07967 A57 2.08204 -0.00004 0.00017 -0.00054 -0.00037 2.08168 A58 2.10413 -0.00002 -0.00011 0.00020 0.00009 2.10421 A59 2.10964 -0.00003 0.00017 -0.00053 -0.00036 2.10927 A60 2.06941 0.00005 -0.00006 0.00033 0.00028 2.06968 A61 2.08851 0.00012 -0.00014 0.00072 0.00058 2.08909 A62 2.09918 -0.00003 -0.00014 0.00032 0.00018 2.09936 A63 2.09550 -0.00008 0.00027 -0.00104 -0.00076 2.09473 A64 2.09871 -0.00012 0.00031 -0.00116 -0.00086 2.09785 A65 2.09159 0.00031 -0.00007 0.00107 0.00099 2.09259 A66 2.09288 -0.00020 -0.00023 0.00010 -0.00014 2.09275 A67 2.08758 0.00004 -0.00023 0.00073 0.00051 2.08809 A68 2.09503 -0.00007 0.00029 -0.00108 -0.00079 2.09424 A69 2.10057 0.00003 -0.00006 0.00035 0.00029 2.10086 A70 2.10539 0.00003 0.00000 0.00005 0.00005 2.10545 A71 2.08029 -0.00008 0.00024 -0.00098 -0.00074 2.07955 A72 2.09750 0.00006 -0.00025 0.00093 0.00069 2.09819 A73 3.15729 -0.00136 -0.00316 -0.04507 -0.04823 3.10906 A74 3.14200 -0.00004 -0.00017 -0.00116 -0.00133 3.14068 D1 -0.00898 0.00011 0.00185 -0.00121 0.00063 -0.00834 D2 3.07570 0.00013 0.00103 0.00188 0.00291 3.07861 D3 0.00383 -0.00011 -0.00198 0.00171 -0.00027 0.00355 D4 3.13688 -0.00004 -0.00036 -0.00045 -0.00081 3.13607 D5 -2.88275 -0.00013 -0.00248 0.00655 0.00406 -2.87869 D6 -0.78259 0.00028 -0.00172 0.00729 0.00557 -0.77702 D7 1.29460 -0.00027 -0.00155 0.00506 0.00352 1.29812 D8 -0.00084 0.00022 0.00105 0.00298 0.00402 0.00318 D9 3.13717 -0.00005 -0.00012 -0.00113 -0.00125 3.13593 D10 -0.00388 -0.00009 -0.00030 -0.00136 -0.00167 -0.00554 D11 3.13997 -0.00010 0.00003 -0.00274 -0.00272 3.13726 D12 -0.00717 0.00018 0.00103 0.00218 0.00322 -0.00395 D13 -3.11123 0.00014 0.00048 0.00252 0.00300 -3.10823 D14 0.00500 -0.00025 -0.00131 -0.00325 -0.00455 0.00045 D15 -3.13309 0.00001 -0.00016 0.00078 0.00062 -3.13247 D16 0.00731 -0.00006 -0.00047 -0.00053 -0.00100 0.00631 D17 -3.13643 -0.00005 -0.00078 0.00078 -0.00000 -3.13643 D18 3.10755 -0.00002 0.00015 -0.00096 -0.00080 3.10675 D19 -0.03618 -0.00001 -0.00016 0.00035 0.00019 -0.03599 D20 1.78056 0.00011 0.00131 -0.00179 -0.00048 1.78008 D21 -0.33453 0.00004 0.00039 0.00010 0.00050 -0.33403 D22 -2.41207 -0.00007 0.00075 -0.00196 -0.00121 -2.41328 D23 -1.31561 0.00008 0.00063 -0.00129 -0.00066 -1.31627 D24 2.85249 0.00002 -0.00029 0.00061 0.00032 2.85281 D25 0.77494 -0.00009 0.00007 -0.00146 -0.00139 0.77355 D26 0.01178 -0.00008 -0.00116 0.00033 -0.00083 0.01095 D27 -3.07547 -0.00005 -0.00035 -0.00256 -0.00292 -3.07839 D28 -0.00897 0.00000 -0.00037 0.00100 0.00063 -0.00834 D29 -3.14091 0.00003 0.00034 0.00012 0.00045 -3.14045 D30 1.15012 0.00017 -0.00111 -0.00386 -0.00497 1.14515 D31 -0.96679 -0.00033 -0.00139 -0.00529 -0.00668 -0.97347 D32 -3.00801 -0.00017 -0.00287 -0.00381 -0.00669 -3.01470 D33 -3.04409 0.00028 -0.00027 -0.00507 -0.00533 -3.04942 D34 1.12218 -0.00022 -0.00055 -0.00649 -0.00704 1.11514 D35 -0.91904 -0.00006 -0.00203 -0.00502 -0.00705 -0.92608 D36 -0.95350 0.00029 -0.00026 -0.00477 -0.00502 -0.95852 D37 -3.07042 -0.00021 -0.00054 -0.00619 -0.00673 -3.07715 D38 1.17155 -0.00004 -0.00202 -0.00472 -0.00674 1.16481 D39 -0.02740 -0.00044 -0.00252 0.00053 -0.00199 -0.02939 D40 -3.11367 -0.00052 -0.00344 0.00333 -0.00011 -3.11378 D41 2.01769 -0.00032 -0.00265 0.00256 -0.00009 2.01759 D42 -1.06859 -0.00040 -0.00357 0.00535 0.00178 -1.06680 D43 -2.17163 0.00004 -0.00160 0.00258 0.00097 -2.17065 D44 1.02528 -0.00005 -0.00252 0.00537 0.00285 1.02814 D45 0.10836 -0.00023 -0.00183 -0.00210 -0.00394 0.10443 D46 -3.02866 -0.00019 -0.00243 0.00096 -0.00147 -3.03013 D47 -1.94174 0.00005 -0.00034 -0.00392 -0.00426 -1.94600 D48 1.20441 0.00009 -0.00094 -0.00086 -0.00179 1.20262 D49 2.24887 -0.00023 -0.00189 -0.00301 -0.00490 2.24397 D50 -0.88816 -0.00019 -0.00249 0.00006 -0.00243 -0.89059 D51 -3.11013 0.00003 -0.00064 0.00212 0.00148 -3.10865 D52 -0.02116 -0.00014 0.00065 -0.00474 -0.00409 -0.02526 D53 -0.02159 0.00007 0.00029 -0.00075 -0.00046 -0.02205 D54 3.06738 -0.00009 0.00158 -0.00761 -0.00603 3.06135 D55 0.05705 -0.00034 0.00149 -0.00864 -0.00715 0.04990 D56 -3.12466 0.00003 0.00036 -0.00244 -0.00208 -3.12674 D57 -3.03011 -0.00045 0.00061 -0.00600 -0.00540 -3.03551 D58 0.07136 -0.00009 -0.00052 0.00020 -0.00033 0.07104 D59 3.13881 -0.00009 -0.00034 -0.00079 -0.00113 3.13768 D60 -0.05572 0.00001 -0.00003 0.00171 0.00169 -0.05403 D61 0.04785 0.00006 -0.00158 0.00574 0.00416 0.05201 D62 3.13650 0.00015 -0.00126 0.00824 0.00698 -3.13970 D63 -3.10859 0.00002 0.00033 0.00040 0.00072 -3.10786 D64 0.08427 0.00005 -0.00003 0.00035 0.00032 0.08459 D65 0.08675 -0.00008 0.00002 -0.00220 -0.00218 0.08456 D66 -3.00358 -0.00005 -0.00034 -0.00225 -0.00259 -3.00617 D67 -0.03757 0.00007 -0.00023 0.00160 0.00137 -0.03621 D68 3.05021 0.00005 0.00014 0.00167 0.00181 3.05202 D69 3.05941 0.00038 -0.00061 0.00558 0.00497 3.06438 D70 -0.04120 0.00002 0.00049 -0.00062 -0.00013 -0.04133 D71 0.08565 -0.00012 -0.00004 -0.00362 -0.00366 0.08199 D72 -3.11761 -0.00010 -0.00092 -0.00028 -0.00121 -3.11882 D73 -3.06045 -0.00016 0.00055 -0.00664 -0.00609 -3.06654 D74 0.01948 -0.00014 -0.00033 -0.00331 -0.00364 0.01585 D75 0.00200 0.00008 0.00181 -0.00195 -0.00014 0.00186 D76 3.13339 0.00006 0.00107 -0.00102 0.00005 3.13344 D77 -3.13022 0.00001 0.00003 0.00041 0.00044 -3.12978 D78 0.00117 -0.00001 -0.00072 0.00134 0.00062 0.00179 D79 -3.05930 -0.00005 -0.00038 -0.00183 -0.00221 -3.06151 D80 0.08164 -0.00004 -0.00032 -0.00166 -0.00198 0.07966 D81 0.09308 -0.00002 0.00041 -0.00282 -0.00241 0.09067 D82 -3.04917 -0.00001 0.00047 -0.00265 -0.00218 -3.05135 D83 -3.13926 0.00001 -0.00005 0.00033 0.00028 -3.13898 D84 0.00879 0.00001 -0.00012 0.00052 0.00040 0.00919 D85 0.00299 -0.00000 -0.00011 0.00016 0.00005 0.00304 D86 -3.13214 -0.00000 -0.00018 0.00036 0.00017 -3.13197 D87 3.13952 -0.00001 0.00006 -0.00037 -0.00031 3.13922 D88 -0.00043 -0.00001 0.00006 -0.00056 -0.00050 -0.00093 D89 -0.00271 0.00000 0.00012 -0.00021 -0.00008 -0.00279 D90 3.14052 -0.00000 0.00012 -0.00040 -0.00028 3.14024 D91 -0.00110 0.00000 0.00001 0.00000 0.00001 -0.00109 D92 -3.14066 0.00000 -0.00001 0.00010 0.00009 -3.14057 D93 3.13417 -0.00000 0.00008 -0.00019 -0.00011 3.13406 D94 -0.00538 0.00000 0.00006 -0.00010 -0.00003 -0.00542 D95 -0.00109 0.00000 0.00008 -0.00013 -0.00005 -0.00114 D96 3.14134 0.00000 0.00004 -0.00009 -0.00004 3.14130 D97 3.13847 0.00000 0.00010 -0.00022 -0.00012 3.13835 D98 -0.00228 -0.00000 0.00006 -0.00018 -0.00012 -0.00240 D99 0.00136 -0.00000 -0.00006 0.00008 0.00002 0.00138 D100 -3.14117 -0.00000 -0.00005 0.00013 0.00008 -3.14109 D101 -3.14107 -0.00000 -0.00003 0.00004 0.00001 -3.14106 D102 -0.00041 0.00000 -0.00002 0.00009 0.00007 -0.00034 D103 0.00055 -0.00000 -0.00004 0.00009 0.00005 0.00060 D104 3.14049 0.00001 -0.00003 0.00028 0.00025 3.14074 D105 -3.14010 -0.00000 -0.00005 0.00004 -0.00001 -3.14011 D106 -0.00016 0.00000 -0.00004 0.00023 0.00019 0.00003 Item Value Threshold Converged? Maximum Force 0.001357 0.000002 NO RMS Force 0.000292 0.000001 NO Maximum Displacement 0.101171 0.000006 NO RMS Displacement 0.011536 0.000004 NO Predicted change in Energy=-6.419358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191468 5.355324 7.723092 2 9 0 -0.362485 7.438138 1.475136 3 9 0 2.980925 10.140858 4.802809 4 8 0 2.720194 5.923330 5.041405 5 1 0 1.774093 5.732935 4.985003 6 7 0 5.162702 6.083015 1.634587 7 7 0 4.906623 8.143922 2.526981 8 7 0 4.744720 7.193442 3.472705 9 7 0 1.878237 7.726774 8.744938 10 7 0 -0.102134 9.116301 15.955082 11 6 0 5.154961 7.428060 1.446052 12 6 0 4.895859 5.974506 2.923291 13 6 0 4.410209 7.542712 4.829737 14 6 0 2.909431 7.312680 5.133819 15 6 0 2.015739 8.096952 4.121011 16 6 0 1.184639 7.399293 3.239010 17 6 0 0.431904 8.119294 2.323980 18 6 0 0.432637 9.514425 2.301672 19 6 0 1.282567 10.206042 3.150399 20 6 0 2.064517 9.486906 4.015745 21 6 0 2.558132 7.838404 6.468978 22 6 0 2.200382 7.119227 7.592237 23 6 0 1.764226 5.504309 9.341863 24 6 0 1.639267 6.851548 9.725413 25 6 0 1.268500 7.322217 11.068083 26 6 0 1.104917 6.432787 12.137833 27 6 0 0.752069 6.899027 13.394212 28 6 0 0.558748 8.271500 13.595925 29 6 0 0.722486 9.170178 12.533021 30 6 0 1.074925 8.693701 11.281518 31 6 0 0.194253 8.757217 14.890436 32 1 0 5.344851 7.894782 0.488665 33 1 0 4.804295 5.061756 3.494001 34 1 0 1.145756 6.316866 3.207547 35 1 0 -0.278064 10.015532 1.643813 36 1 0 2.573406 8.916586 6.593511 37 1 0 1.612059 4.622189 9.949461 38 1 0 1.257007 5.367355 12.003572 39 1 0 0.627560 6.206605 14.219346 40 1 0 0.572411 10.232249 12.693083 41 1 0 1.203291 9.380476 10.452447 42 1 0 4.664361 8.591016 4.971916 43 1 0 4.993359 6.925565 5.517659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.063833 0.000000 3 F 5.661504 5.436589 0.000000 4 O 2.791707 4.951346 4.232311 0.000000 5 H 2.795339 4.448803 4.573776 0.966715 0.000000 6 N 6.813785 5.691176 5.591411 4.194968 4.778129 7 N 6.492142 5.419226 3.588239 4.004226 4.654833 8 N 5.288059 5.489418 3.683397 2.858795 3.639334 9 N 2.601165 7.612763 4.752273 4.204457 4.257153 10 N 9.336553 14.579193 11.615858 11.716184 11.632284 11 C 7.244292 5.517532 4.832549 4.595527 5.179565 12 C 5.543934 5.647083 4.955608 3.036863 3.748924 13 C 4.251938 5.834629 2.965459 2.350181 3.201329 14 C 3.324311 4.909902 2.848381 1.405220 1.951084 15 C 4.530164 3.618099 2.360929 2.463334 2.528527 16 C 5.029762 2.346562 3.631569 2.790165 2.484491 17 C 6.315537 1.347429 4.090088 4.176473 3.818013 18 C 7.055735 2.371993 3.625173 5.063103 4.826948 19 C 6.727933 3.629600 2.370470 4.897377 4.859635 20 C 5.552523 4.067246 1.373655 3.765762 3.887944 21 C 2.805874 5.799024 2.873355 2.394105 2.692563 22 C 1.768772 6.639949 4.185740 2.864807 2.983487 23 C 1.680819 8.375439 6.601588 4.425313 4.362866 24 C 2.559863 8.509886 6.070554 4.895909 4.872469 25 C 3.988671 9.731299 7.080310 6.354931 6.307559 26 C 4.672414 10.810046 8.430407 7.295749 7.218072 27 C 6.051155 11.983206 9.449310 8.636833 8.550970 28 C 6.757220 12.184280 9.310227 9.130474 9.059213 29 C 6.312404 11.245175 8.111655 8.405783 8.360209 30 C 5.005379 9.990381 6.906574 7.022882 6.992929 31 C 8.181232 13.491486 10.556525 10.555317 10.476630 32 H 8.290333 5.809935 5.407851 5.612744 6.135222 33 H 4.979785 6.034785 5.552922 2.735004 3.443210 34 H 4.733733 2.556030 4.531625 2.448829 1.973610 35 H 8.048215 2.584287 4.540482 6.105678 5.806508 36 H 3.755584 6.083012 2.207154 3.374931 3.655384 37 H 2.414522 9.145631 7.669258 5.197109 5.089779 38 H 4.381309 10.851675 8.809609 7.135951 7.047080 39 H 6.735859 12.841797 10.473196 9.417748 9.317295 40 H 7.148884 11.598423 8.250195 9.040350 9.005685 41 H 4.962632 9.317534 5.971312 6.597896 6.597220 42 H 4.914659 6.231034 2.294465 3.301691 4.064781 43 H 3.896176 6.729769 3.859924 2.529540 3.474156 6 7 8 9 10 6 N 0.000000 7 N 2.260372 0.000000 8 N 2.187793 1.350562 0.000000 9 N 8.002921 6.928789 6.024749 0.000000 10 N 15.556218 14.364786 13.527717 7.605185 0.000000 11 C 1.358216 1.320053 2.081026 8.006241 15.524148 12 C 1.320507 2.205344 1.345550 6.787345 14.306585 13 C 3.592485 2.431166 1.440633 4.666214 12.108292 14 C 4.339808 3.387528 2.478266 3.778229 11.376393 15 C 4.487942 3.301567 2.946857 4.640758 12.065227 16 C 4.486841 3.861945 3.573677 5.559097 12.895829 17 C 5.196359 4.479388 4.558196 6.593530 13.677944 18 C 5.881589 4.684612 5.035110 6.841134 13.669678 19 C 5.861099 4.216013 4.600667 6.148208 12.925357 20 C 5.182194 3.478159 3.569083 5.049557 12.139996 21 C 5.765112 4.598705 3.764943 2.377963 9.934596 22 C 6.733697 5.833572 4.842490 1.342241 8.900959 23 C 8.443142 7.955177 6.795847 2.304056 7.763018 24 C 8.858143 8.010197 6.989784 1.335836 6.853493 25 C 10.280626 9.319954 8.354068 2.435662 5.383321 26 C 11.265262 10.476136 9.429273 3.712703 4.819711 27 C 12.586037 11.700717 10.698796 4.854809 3.493426 28 C 13.002287 11.892931 11.007458 5.056664 2.591540 29 C 12.166428 10.894083 10.108174 4.215300 3.520426 30 C 10.797633 9.572151 8.757609 2.830988 4.838002 31 C 14.406748 13.245285 12.390187 6.454825 1.162006 32 H 2.151468 2.099726 3.123545 8.956098 16.442987 33 H 2.151476 3.231926 2.132626 6.575445 13.992531 34 H 4.320272 4.236204 3.713656 5.760822 13.110825 35 H 6.713175 5.582463 6.044617 7.766210 14.340572 36 H 6.270926 4.751587 4.174118 2.554906 9.738450 37 H 9.158505 8.851551 7.640240 3.340685 7.694348 38 H 11.103265 10.527811 9.395447 4.070809 5.613937 39 H 13.377554 12.600594 11.550547 5.817581 3.465771 40 H 12.671908 11.247050 10.566829 4.854939 3.512974 41 H 10.212974 8.834972 8.126600 2.471006 5.661530 42 H 4.204304 2.497256 2.051170 4.769182 11.984379 43 H 3.977036 3.230491 2.077358 4.556452 11.819610 11 12 13 14 15 11 C 0.000000 12 C 2.088586 0.000000 13 C 3.466573 2.515882 0.000000 14 C 4.319184 3.259300 1.548456 0.000000 15 C 4.178222 3.772850 2.557921 1.561905 0.000000 16 C 4.356487 3.987837 3.599345 2.563730 1.398350 17 C 4.853435 4.988605 4.736895 3.831965 2.395486 18 C 5.233101 5.730426 5.108801 4.359271 2.797398 19 C 5.061365 5.568963 4.437978 3.866806 2.434726 20 C 4.515863 4.641864 3.153529 2.586741 1.394788 21 C 5.669365 4.637993 2.490931 1.477311 2.423631 22 C 6.826457 5.511355 3.562876 2.565930 3.611018 23 C 8.805779 7.157253 5.613875 4.721158 5.834583 24 C 9.013339 7.592328 5.667756 4.786302 5.753441 25 C 10.377826 9.017299 6.988269 6.156966 7.029963 26 C 11.476394 9.974419 8.097231 7.286061 8.238232 27 C 12.744562 11.298934 9.335231 8.547479 9.435260 28 C 13.017526 11.746992 9.602652 8.834720 9.587872 29 C 12.066595 10.953368 8.694167 7.936071 8.578242 30 C 10.723103 9.584023 7.353527 6.562532 7.246661 31 C 14.391899 13.155270 10.975745 10.229881 10.942316 32 H 1.081886 3.133123 4.454483 5.277080 4.931308 33 H 3.149041 1.080373 2.845108 3.368408 4.169125 34 H 4.517891 3.776411 3.845888 2.795124 2.181741 35 H 6.020954 6.688530 6.184243 5.444784 3.883168 36 H 5.947813 5.245964 2.893489 2.194568 2.663841 37 H 9.629799 7.872684 6.524620 5.666773 6.797629 38 H 11.441232 9.801091 8.132575 7.328595 8.376225 39 H 13.606850 12.077794 10.210699 9.432769 10.367103 40 H 12.464307 11.500844 9.153934 8.433743 8.951151 41 H 10.027102 9.051181 6.728786 5.956047 6.511113 42 H 3.744980 3.331152 1.088002 2.177186 2.825480 43 H 4.105680 2.764917 1.092781 2.154054 3.491274 16 17 18 19 20 16 C 0.000000 17 C 1.386467 0.000000 18 C 2.432672 1.395309 0.000000 19 C 2.809855 2.400231 1.386020 0.000000 20 C 2.394918 2.719900 2.366819 1.370192 0.000000 21 C 3.537230 4.666985 4.969226 4.271504 2.996593 22 C 4.478924 5.646431 6.070583 5.486415 4.291348 23 C 6.416518 7.606833 8.210874 7.789257 6.657236 24 C 6.525345 7.605662 7.978645 7.389903 6.302877 25 C 7.829901 8.820122 9.074932 8.426528 7.419905 26 C 8.951510 9.980428 10.329497 9.748999 8.730223 27 C 10.176714 11.141884 11.401174 10.777453 9.817091 28 C 10.412405 11.273686 11.363138 10.647788 9.773659 29 C 9.472501 10.267099 10.241241 9.456232 8.628173 30 C 8.146745 8.998938 9.040118 8.273173 7.375630 31 C 11.772025 12.584881 12.613769 11.879057 11.058447 32 H 5.011714 5.249365 5.480884 5.378559 5.073041 33 H 4.316365 5.462169 6.352897 6.243742 5.230732 34 H 1.083581 2.130498 3.399048 3.892001 3.398008 35 H 3.395418 2.135977 1.090405 2.177537 3.375381 36 H 3.934912 4.842582 4.833237 3.896664 2.688701 37 H 7.274967 8.471745 9.154981 8.804273 7.686298 38 H 8.997308 10.096953 10.583224 10.089213 9.023755 39 H 11.058961 12.049746 12.369746 11.787541 10.813820 40 H 9.888375 10.583128 10.417112 9.569108 8.836182 41 H 7.480582 8.261815 8.188221 7.348997 6.494934 42 H 4.065911 5.014756 5.088258 4.166865 2.911370 43 H 4.463520 5.694861 6.151825 5.489575 4.170651 21 22 23 24 25 21 C 0.000000 22 C 1.380910 0.000000 23 C 3.785730 2.420616 0.000000 24 C 3.524565 2.221922 1.406335 0.000000 25 C 4.804306 3.604318 2.555458 1.470293 0.000000 26 C 6.018596 4.725852 3.018974 2.506125 1.400789 27 C 7.218251 5.984063 4.403547 3.774846 2.420055 28 C 7.414747 6.329847 5.216087 4.262001 2.791930 29 C 6.474244 5.549948 4.970645 3.754890 2.420566 30 C 5.108030 4.166103 3.796000 2.476584 1.401426 31 C 8.795061 7.744112 6.620641 5.691846 4.221803 32 H 6.597964 7.807043 9.844510 10.006858 11.352029 33 H 4.648173 5.273433 6.605707 7.214655 8.658998 34 H 3.866111 4.580560 6.218729 6.558354 7.925517 35 H 6.005507 7.065057 9.153254 8.888150 9.922836 36 H 1.085458 2.089761 4.455541 3.865980 4.926112 37 H 4.832478 3.483938 1.081880 2.240754 2.942702 38 H 6.199253 4.839306 2.713065 2.745717 2.167200 39 H 8.152182 6.872061 5.057180 4.651338 3.403800 40 H 6.957950 6.193531 5.916461 4.623244 3.404916 41 H 4.481250 3.779979 4.070960 2.667233 2.149347 42 H 2.691435 3.886315 6.085638 5.896836 7.092600 43 H 2.769227 3.484552 5.203058 5.381505 6.696201 26 27 28 29 30 26 C 0.000000 27 C 1.385774 0.000000 28 C 2.409398 1.400623 0.000000 29 C 2.792085 2.429126 1.401498 0.000000 30 C 2.417831 2.790800 2.408562 1.384740 0.000000 31 C 3.716061 2.450045 1.429873 2.450913 3.715362 32 H 12.482692 13.734567 13.958831 12.963773 11.634269 33 H 9.501629 10.854044 11.418231 10.735185 9.367211 34 H 8.931132 10.210879 10.586953 9.761405 8.416850 35 H 11.174666 12.200232 12.107637 10.967707 9.821567 36 H 6.250217 7.323752 7.314969 6.226395 4.926715 37 H 2.885209 4.217805 5.265323 5.305688 4.317417 38 H 1.084575 2.129521 3.384850 3.876531 3.408679 39 H 2.147493 1.084342 2.158050 3.411080 3.875128 40 H 3.876567 3.410898 2.158667 1.084498 2.147596 41 H 3.396921 3.874942 3.395102 2.145737 1.084203 42 H 8.287217 9.439488 9.556761 8.546586 7.259867 43 H 7.693472 8.945911 9.313200 8.514338 7.190445 31 32 33 34 35 31 C 0.000000 32 H 15.319383 0.000000 33 H 12.836965 4.165368 0.000000 34 H 11.972910 5.245431 3.878436 0.000000 35 H 13.314634 6.119569 7.334403 4.260593 0.000000 36 H 8.632771 6.781898 5.426191 4.501276 5.817051 37 H 6.597110 10.684113 7.215023 6.967265 10.081890 38 H 4.577619 12.477638 9.224394 8.847825 11.458037 39 H 2.672777 14.616237 11.566712 11.024537 13.170881 40 H 2.673403 13.311189 11.369519 10.277857 11.084072 41 H 4.593731 10.892050 8.946427 7.866231 8.954873 42 H 10.880558 4.587739 3.828771 4.545915 6.126425 43 H 10.688092 5.133587 2.757666 4.528928 7.234811 36 37 38 39 40 36 H 0.000000 37 H 5.534295 0.000000 38 H 6.602931 2.213754 0.000000 39 H 8.323681 4.659563 2.451570 0.000000 40 H 6.552841 6.330963 4.960976 4.305616 0.000000 41 H 4.121140 4.802226 4.302792 4.959279 2.478705 42 H 2.666020 7.060034 8.452588 10.368035 8.891239 43 H 3.313276 6.031550 7.645614 9.761990 9.053488 41 42 43 41 H 0.000000 42 H 6.529815 0.000000 43 H 6.689046 1.783200 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): 0.3166870 0.0584906 0.0553452 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 2805.5266182371 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000462 0.001900 -0.003169 Rot= 1.000000 -0.000138 -0.000026 -0.000046 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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2147 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1953 1834. Error on total polarization charges = 0.01008 SCF Done: E(RPBE1PBE) = -1753.10284784 A.U. after 11 cycles NFock= 11 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 0.000252515 -0.000231043 -0.000099519 2 9 0.000159783 0.000092804 0.000194667 3 9 -0.000281711 0.000276672 -0.000022025 4 8 -0.000185333 -0.000456671 0.000347122 5 1 0.000198253 0.000006301 -0.000093092 6 7 -0.000145172 -0.000443481 0.000135785 7 7 -0.000129289 0.000445550 0.000061799 8 7 0.000040024 -0.000044911 -0.000167333 9 7 0.000071624 0.000024839 -0.000215281 10 7 -0.000032841 0.001287527 -0.000312435 11 6 0.000047256 -0.000136460 0.000680433 12 6 0.000103064 -0.000036077 -0.000557342 13 6 0.000303261 -0.000001215 -0.000060870 14 6 0.000398141 0.000746847 -0.000494991 15 6 -0.000291380 -0.000824559 -0.000172557 16 6 0.000059534 0.000234662 0.000099171 17 6 -0.000128130 -0.000477172 -0.000137045 18 6 0.000128675 0.000603361 0.000068614 19 6 0.000190258 -0.000495170 0.000073840 20 6 -0.000344239 0.000766417 -0.000014112 21 6 -0.000195386 0.000021528 0.000214778 22 6 -0.000254975 0.000285570 0.000132835 23 6 -0.000209483 0.000172679 0.000049267 24 6 0.000198807 -0.000254415 -0.000119463 25 6 0.000033683 -0.000011027 0.000023247 26 6 -0.000064524 0.000035552 0.000167963 27 6 -0.000013765 -0.000274222 0.000207668 28 6 -0.000023260 0.001618570 -0.000492233 29 6 0.000099131 -0.000183460 -0.000320001 30 6 -0.000053535 0.000324406 0.000079180 31 6 0.000062037 -0.002754617 0.000740524 32 1 -0.000031720 -0.000023242 0.000093404 33 1 0.000025436 0.000023356 -0.000036315 34 1 -0.000036774 -0.000030124 -0.000065886 35 1 0.000014621 -0.000010586 0.000051569 36 1 0.000091644 -0.000025798 0.000003463 37 1 -0.000013267 0.000031426 -0.000015505 38 1 -0.000028200 0.000039909 0.000058289 39 1 0.000007895 -0.000005570 -0.000019983 40 1 0.000015535 0.000006660 -0.000037873 41 1 -0.000000751 -0.000033641 0.000026868 42 1 -0.000011155 -0.000264665 0.000068701 43 1 -0.000026290 -0.000026511 -0.000125327 ------------------------------------------------------------------- Cartesian Forces: Max 0.002754617 RMS 0.000388049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002897769 RMS 0.000256809 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= 8.46D-06 DEPred=-6.42D-05 R=-1.32D-01 Trust test=-1.32D-01 RLast= 5.84D-02 DXMaxT set to 1.40D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00852 0.01096 0.01153 0.01199 Eigenvalues --- 0.01314 0.01428 0.01563 0.01649 0.01693 Eigenvalues --- 0.01726 0.01796 0.01832 0.01946 0.02040 Eigenvalues --- 0.02077 0.02078 0.02084 0.02119 0.02139 Eigenvalues --- 0.02147 0.02181 0.02181 0.02203 0.02212 Eigenvalues --- 0.02212 0.02215 0.02253 0.02291 0.02300 Eigenvalues --- 0.02330 0.02452 0.02478 0.02524 0.02562 Eigenvalues --- 0.03355 0.04482 0.05447 0.06087 0.07148 Eigenvalues --- 0.07291 0.08165 0.09361 0.11539 0.12818 Eigenvalues --- 0.15533 0.15988 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16179 0.17129 0.19604 0.21480 0.22094 Eigenvalues --- 0.22288 0.22990 0.23480 0.23500 0.23639 Eigenvalues --- 0.23749 0.23924 0.24409 0.24879 0.24973 Eigenvalues --- 0.24980 0.24995 0.24999 0.25438 0.25807 Eigenvalues --- 0.27259 0.27489 0.28227 0.28490 0.32916 Eigenvalues --- 0.34333 0.34576 0.34952 0.35063 0.35212 Eigenvalues --- 0.35315 0.35370 0.35384 0.35439 0.35530 Eigenvalues --- 0.35616 0.35794 0.35800 0.35880 0.36634 Eigenvalues --- 0.39903 0.41016 0.41694 0.42450 0.42884 Eigenvalues --- 0.43715 0.43818 0.44231 0.45512 0.45626 Eigenvalues --- 0.46137 0.46711 0.46757 0.46842 0.48175 Eigenvalues --- 0.48564 0.49690 0.51601 0.51989 0.52848 Eigenvalues --- 0.53414 0.54089 0.54402 0.55967 0.57287 Eigenvalues --- 0.59555 0.63448 1.26701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.27497182D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.56211 0.46252 -0.02463 Iteration 1 RMS(Cart)= 0.00754278 RMS(Int)= 0.00008998 Iteration 2 RMS(Cart)= 0.00009353 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34249 0.00016 -0.00064 0.00124 0.00060 3.34309 R2 3.17629 0.00004 -0.00051 0.00072 0.00021 3.17650 R3 2.54627 -0.00026 0.00046 -0.00083 -0.00037 2.54591 R4 2.59583 -0.00007 -0.00045 0.00104 0.00059 2.59642 R5 1.82683 -0.00019 -0.00036 0.00053 0.00016 1.82699 R6 2.65548 0.00043 -0.00057 0.00121 0.00064 2.65612 R7 2.56666 0.00015 0.00010 -0.00010 -0.00000 2.56665 R8 2.49540 -0.00057 0.00004 -0.00029 -0.00025 2.49515 R9 2.55219 -0.00027 -0.00037 0.00051 0.00013 2.55233 R10 2.49454 -0.00011 0.00002 -0.00007 -0.00005 2.49448 R11 2.54272 0.00025 -0.00015 0.00037 0.00022 2.54294 R12 2.72240 -0.00017 0.00037 -0.00074 -0.00038 2.72203 R13 2.53647 -0.00022 0.00005 -0.00010 -0.00006 2.53641 R14 2.52436 0.00005 0.00046 -0.00089 -0.00043 2.52393 R15 2.19587 0.00012 0.00009 -0.00012 -0.00004 2.19584 R16 2.04447 -0.00010 -0.00014 0.00016 0.00002 2.04449 R17 2.04161 -0.00004 -0.00014 0.00020 0.00006 2.04167 R18 2.92616 0.00009 0.00007 -0.00001 0.00006 2.92622 R19 2.05603 -0.00025 -0.00014 0.00006 -0.00008 2.05595 R20 2.06506 -0.00008 -0.00013 0.00014 0.00001 2.06507 R21 2.95157 0.00032 0.00151 -0.00226 -0.00075 2.95082 R22 2.79171 0.00011 -0.00048 0.00110 0.00062 2.79233 R23 2.64250 -0.00012 -0.00011 0.00012 0.00001 2.64251 R24 2.63577 0.00081 0.00025 0.00021 0.00046 2.63623 R25 2.62004 -0.00007 -0.00014 0.00019 0.00005 2.62010 R26 2.04767 0.00003 -0.00012 0.00025 0.00013 2.04780 R27 2.63675 0.00030 0.00005 0.00002 0.00007 2.63682 R28 2.61920 -0.00034 0.00029 -0.00049 -0.00020 2.61900 R29 2.06057 -0.00005 -0.00001 0.00000 -0.00001 2.06056 R30 2.58929 -0.00045 0.00024 -0.00055 -0.00031 2.58898 R31 2.60954 -0.00017 0.00051 -0.00107 -0.00056 2.60898 R32 2.05122 -0.00002 -0.00005 -0.00003 -0.00008 2.05114 R33 2.65759 -0.00015 -0.00003 0.00014 0.00011 2.65770 R34 2.04446 -0.00003 -0.00001 -0.00000 -0.00001 2.04444 R35 2.77845 0.00013 0.00007 -0.00002 0.00005 2.77850 R36 2.64711 0.00014 0.00014 -0.00015 -0.00001 2.64710 R37 2.64831 0.00015 -0.00011 0.00028 0.00018 2.64849 R38 2.61873 -0.00018 0.00012 -0.00032 -0.00020 2.61854 R39 2.04955 -0.00005 -0.00017 0.00024 0.00007 2.04962 R40 2.64679 0.00005 -0.00005 0.00012 0.00006 2.64686 R41 2.04911 -0.00001 -0.00010 0.00016 0.00006 2.04917 R42 2.64845 0.00017 0.00007 -0.00001 0.00006 2.64851 R43 2.70207 -0.00012 -0.00007 0.00004 -0.00003 2.70204 R44 2.61678 -0.00016 0.00009 -0.00025 -0.00016 2.61662 R45 2.04940 -0.00000 -0.00012 0.00020 0.00008 2.04948 R46 2.04885 -0.00004 -0.00004 0.00004 -0.00001 2.04884 A1 1.55493 -0.00014 0.00049 -0.00096 -0.00047 1.55446 A2 1.90748 0.00007 0.00092 -0.00140 -0.00048 1.90700 A3 1.78820 -0.00033 -0.00108 0.00146 0.00038 1.78858 A4 1.78677 -0.00049 -0.00119 0.00151 0.00031 1.78708 A5 1.91575 0.00024 0.00071 -0.00094 -0.00023 1.91553 A6 2.11393 -0.00023 -0.00015 -0.00000 -0.00015 2.11378 A7 2.25278 -0.00001 -0.00057 0.00095 0.00038 2.25316 A8 1.95703 -0.00009 0.00030 -0.00062 -0.00032 1.95671 A9 2.00915 0.00050 0.00135 -0.00173 -0.00038 2.00877 A10 2.15202 -0.00023 -0.00064 0.00085 0.00021 2.15224 A11 2.12198 -0.00027 -0.00069 0.00085 0.00016 2.12214 A12 1.92489 0.00008 0.00021 -0.00030 -0.00009 1.92481 A13 2.21690 -0.00006 -0.00006 0.00003 -0.00003 2.21687 A14 2.14139 -0.00002 -0.00015 0.00027 0.00011 2.14151 A15 1.95413 -0.00017 0.00000 -0.00026 -0.00026 1.95387 A16 1.87806 0.00012 -0.00015 0.00071 0.00056 1.87862 A17 1.90938 -0.00004 -0.00010 -0.00021 -0.00031 1.90907 A18 1.92184 0.00009 0.00029 -0.00022 0.00007 1.92191 A19 1.88566 0.00003 0.00039 -0.00077 -0.00038 1.88528 A20 1.91476 -0.00003 -0.00045 0.00078 0.00033 1.91509 A21 1.83846 -0.00040 -0.00028 -0.00031 -0.00060 1.83787 A22 1.95709 0.00005 -0.00036 0.00023 -0.00014 1.95695 A23 1.95979 0.00003 0.00126 -0.00307 -0.00181 1.95798 A24 1.93118 0.00053 -0.00034 0.00180 0.00145 1.93263 A25 1.93381 0.00014 -0.00049 0.00115 0.00066 1.93447 A26 1.84554 -0.00031 0.00020 0.00029 0.00049 1.84602 A27 2.09273 -0.00012 -0.00125 0.00145 0.00021 2.09294 A28 2.12859 0.00034 0.00133 -0.00119 0.00014 2.12873 A29 2.06051 -0.00021 -0.00006 -0.00027 -0.00033 2.06018 A30 2.07129 0.00010 0.00030 -0.00039 -0.00009 2.07120 A31 2.13889 0.00003 -0.00050 0.00084 0.00033 2.13922 A32 2.07157 -0.00012 0.00031 -0.00063 -0.00031 2.07126 A33 2.06386 -0.00006 -0.00017 0.00017 0.00000 2.06386 A34 2.08943 0.00006 0.00040 -0.00063 -0.00024 2.08920 A35 2.12882 0.00001 -0.00028 0.00057 0.00029 2.12910 A36 2.08227 -0.00008 0.00025 -0.00029 -0.00004 2.08223 A37 2.05873 0.00005 -0.00025 0.00036 0.00011 2.05884 A38 2.14100 0.00003 -0.00001 -0.00006 -0.00007 2.14093 A39 2.06552 0.00025 -0.00023 0.00009 -0.00014 2.06538 A40 2.04261 0.00046 0.00066 -0.00057 0.00008 2.04270 A41 2.08601 -0.00041 -0.00068 0.00016 -0.00052 2.08550 A42 2.15404 -0.00005 -0.00004 0.00049 0.00045 2.15448 A43 2.22865 -0.00018 0.00135 -0.00271 -0.00136 2.22730 A44 2.04185 0.00007 -0.00049 0.00107 0.00058 2.04242 A45 2.01267 0.00011 -0.00086 0.00164 0.00078 2.01345 A46 1.96779 0.00013 -0.00039 0.00080 0.00040 1.96819 A47 2.19057 -0.00019 0.00076 -0.00148 -0.00073 2.18984 A48 2.12351 0.00006 -0.00041 0.00072 0.00031 2.12382 A49 1.94998 0.00005 -0.00005 0.00020 0.00014 1.95012 A50 2.09944 -0.00002 -0.00032 0.00054 0.00022 2.09966 A51 2.23373 -0.00004 0.00037 -0.00072 -0.00035 2.23338 A52 1.99499 0.00005 -0.00035 0.00062 0.00027 1.99526 A53 2.10092 0.00001 0.00026 -0.00037 -0.00010 2.10082 A54 2.18723 -0.00006 0.00009 -0.00026 -0.00017 2.18706 A55 2.12184 -0.00005 -0.00022 0.00030 0.00008 2.12192 A56 2.07967 0.00004 0.00009 -0.00012 -0.00003 2.07963 A57 2.08168 0.00001 0.00013 -0.00018 -0.00005 2.08163 A58 2.10421 0.00008 -0.00002 0.00012 0.00010 2.10431 A59 2.10927 0.00002 0.00013 -0.00013 -0.00000 2.10927 A60 2.06968 -0.00010 -0.00011 0.00001 -0.00010 2.06958 A61 2.08909 -0.00010 -0.00023 0.00024 0.00001 2.08910 A62 2.09936 0.00003 -0.00006 0.00012 0.00007 2.09943 A63 2.09473 0.00007 0.00029 -0.00036 -0.00008 2.09465 A64 2.09785 0.00007 0.00032 -0.00044 -0.00012 2.09773 A65 2.09259 -0.00064 -0.00042 -0.00008 -0.00050 2.09209 A66 2.09275 0.00058 0.00010 0.00052 0.00062 2.09337 A67 2.08809 0.00003 -0.00018 0.00034 0.00016 2.08825 A68 2.09424 0.00003 0.00029 -0.00043 -0.00014 2.09410 A69 2.10086 -0.00006 -0.00011 0.00009 -0.00002 2.10083 A70 2.10545 -0.00009 -0.00002 -0.00008 -0.00010 2.10534 A71 2.07955 0.00003 0.00028 -0.00042 -0.00014 2.07942 A72 2.09819 0.00005 -0.00026 0.00049 0.00024 2.09842 A73 3.10906 0.00290 0.02169 0.01541 0.03710 3.14616 A74 3.14068 0.00004 0.00061 -0.00027 0.00034 3.14102 D1 -0.00834 0.00011 -0.00061 0.00279 0.00218 -0.00616 D2 3.07861 0.00005 -0.00146 0.00342 0.00196 3.08057 D3 0.00355 -0.00012 0.00048 -0.00265 -0.00217 0.00138 D4 3.13607 -0.00004 0.00042 -0.00126 -0.00084 3.13523 D5 -2.87869 -0.00010 -0.00133 0.00390 0.00257 -2.87612 D6 -0.77702 0.00031 -0.00213 0.00601 0.00388 -0.77315 D7 1.29812 -0.00003 -0.00126 0.00442 0.00316 1.30127 D8 0.00318 -0.00008 -0.00195 0.00229 0.00034 0.00352 D9 3.13593 0.00001 0.00057 -0.00088 -0.00031 3.13562 D10 -0.00554 0.00005 0.00078 -0.00075 0.00004 -0.00550 D11 3.13726 0.00004 0.00118 -0.00157 -0.00038 3.13687 D12 -0.00395 -0.00004 -0.00160 0.00215 0.00055 -0.00340 D13 -3.10823 -0.00003 -0.00140 0.00188 0.00048 -3.10775 D14 0.00045 0.00007 0.00223 -0.00278 -0.00056 -0.00011 D15 -3.13247 -0.00001 -0.00024 0.00032 0.00008 -3.13239 D16 0.00631 -0.00000 0.00052 -0.00091 -0.00039 0.00592 D17 -3.13643 0.00001 0.00014 -0.00013 0.00001 -3.13642 D18 3.10675 -0.00002 0.00032 -0.00064 -0.00032 3.10643 D19 -0.03599 -0.00000 -0.00005 0.00014 0.00008 -0.03591 D20 1.78008 0.00008 -0.00003 0.00067 0.00065 1.78073 D21 -0.33403 -0.00001 -0.00029 0.00064 0.00035 -0.33368 D22 -2.41328 -0.00002 0.00040 -0.00059 -0.00020 -2.41348 D23 -1.31627 0.00008 0.00018 0.00040 0.00057 -1.31570 D24 2.85281 -0.00000 -0.00009 0.00036 0.00028 2.85308 D25 0.77355 -0.00001 0.00060 -0.00087 -0.00027 0.77328 D26 0.01095 -0.00007 0.00057 -0.00212 -0.00155 0.00940 D27 -3.07839 -0.00000 0.00134 -0.00265 -0.00131 -3.07970 D28 -0.00834 -0.00002 -0.00021 0.00008 -0.00013 -0.00846 D29 -3.14045 0.00002 -0.00026 0.00081 0.00055 -3.13990 D30 1.14515 0.00001 0.00238 -0.00332 -0.00095 1.14421 D31 -0.97347 -0.00010 0.00317 -0.00439 -0.00122 -0.97469 D32 -3.01470 -0.00013 0.00344 -0.00657 -0.00313 -3.01783 D33 -3.04942 0.00011 0.00238 -0.00275 -0.00036 -3.04978 D34 1.11514 0.00000 0.00318 -0.00382 -0.00064 1.11451 D35 -0.92608 -0.00003 0.00345 -0.00600 -0.00255 -0.92863 D36 -0.95852 0.00014 0.00224 -0.00240 -0.00015 -0.95867 D37 -3.07715 0.00003 0.00304 -0.00347 -0.00042 -3.07757 D38 1.16481 0.00000 0.00331 -0.00565 -0.00233 1.16248 D39 -0.02939 -0.00018 0.00132 -0.00958 -0.00825 -0.03764 D40 -3.11378 -0.00027 0.00067 -0.00931 -0.00865 -3.12243 D41 2.01759 -0.00030 0.00052 -0.00865 -0.00814 2.00946 D42 -1.06680 -0.00039 -0.00014 -0.00839 -0.00853 -1.07533 D43 -2.17065 -0.00003 -0.00014 -0.00612 -0.00626 -2.17691 D44 1.02814 -0.00013 -0.00080 -0.00586 -0.00665 1.02148 D45 0.10443 -0.00010 0.00205 -0.00388 -0.00183 0.10260 D46 -3.03013 -0.00013 0.00108 -0.00290 -0.00182 -3.03196 D47 -1.94600 0.00029 0.00192 -0.00228 -0.00036 -1.94636 D48 1.20262 0.00026 0.00095 -0.00130 -0.00035 1.20227 D49 2.24397 -0.00024 0.00248 -0.00524 -0.00276 2.24121 D50 -0.89059 -0.00026 0.00151 -0.00426 -0.00275 -0.89334 D51 -3.10865 -0.00001 -0.00053 0.00067 0.00014 -3.10851 D52 -0.02526 -0.00005 0.00168 -0.00301 -0.00134 -0.02659 D53 -0.02205 0.00009 0.00015 0.00039 0.00054 -0.02151 D54 3.06135 0.00005 0.00236 -0.00330 -0.00094 3.06041 D55 0.04990 -0.00011 0.00286 -0.00426 -0.00140 0.04850 D56 -3.12674 -0.00001 0.00084 -0.00180 -0.00095 -3.12769 D57 -3.03551 -0.00020 0.00225 -0.00406 -0.00180 -3.03731 D58 0.07104 -0.00011 0.00024 -0.00160 -0.00136 0.06968 D59 3.13768 -0.00002 0.00056 -0.00097 -0.00041 3.13727 D60 -0.05403 -0.00001 -0.00073 0.00150 0.00077 -0.05326 D61 0.05201 0.00001 -0.00154 0.00253 0.00099 0.05299 D62 -3.13970 0.00002 -0.00283 0.00499 0.00216 -3.13754 D63 -3.10786 -0.00004 -0.00038 0.00028 -0.00009 -3.10795 D64 0.08459 0.00001 -0.00013 -0.00002 -0.00016 0.08443 D65 0.08456 -0.00004 0.00095 -0.00224 -0.00129 0.08327 D66 -3.00617 0.00001 0.00119 -0.00255 -0.00136 -3.00753 D67 -0.03621 0.00004 -0.00056 0.00105 0.00049 -0.03572 D68 3.05202 -0.00002 -0.00082 0.00138 0.00056 3.05258 D69 3.06438 0.00016 -0.00207 0.00337 0.00131 3.06569 D70 -0.04133 0.00004 -0.00003 0.00087 0.00084 -0.04049 D71 0.08199 0.00003 0.00161 -0.00256 -0.00095 0.08104 D72 -3.11882 -0.00004 0.00069 -0.00188 -0.00118 -3.12000 D73 -3.06654 0.00005 0.00257 -0.00352 -0.00095 -3.06749 D74 0.01585 -0.00001 0.00165 -0.00284 -0.00119 0.01466 D75 0.00186 0.00011 -0.00027 0.00209 0.00183 0.00369 D76 3.13344 0.00007 -0.00021 0.00133 0.00111 3.13455 D77 -3.12978 0.00002 -0.00020 0.00056 0.00036 -3.12942 D78 0.00179 -0.00002 -0.00014 -0.00021 -0.00035 0.00144 D79 -3.06151 -0.00005 0.00104 -0.00299 -0.00196 -3.06346 D80 0.07966 -0.00004 0.00093 -0.00263 -0.00171 0.07795 D81 0.09067 -0.00001 0.00098 -0.00219 -0.00121 0.08947 D82 -3.05135 0.00000 0.00087 -0.00183 -0.00096 -3.05231 D83 -3.13898 0.00001 -0.00011 0.00029 0.00018 -3.13881 D84 0.00919 0.00000 -0.00015 0.00026 0.00011 0.00930 D85 0.00304 -0.00000 -0.00000 -0.00007 -0.00007 0.00297 D86 -3.13197 -0.00001 -0.00004 -0.00010 -0.00014 -3.13211 D87 3.13922 -0.00001 0.00012 -0.00029 -0.00017 3.13905 D88 -0.00093 -0.00001 0.00021 -0.00045 -0.00024 -0.00118 D89 -0.00279 0.00000 0.00002 0.00006 0.00008 -0.00272 D90 3.14024 0.00000 0.00010 -0.00010 -0.00000 3.14024 D91 -0.00109 0.00000 -0.00001 0.00005 0.00004 -0.00105 D92 -3.14057 -0.00000 -0.00004 0.00003 -0.00001 -3.14058 D93 3.13406 0.00001 0.00003 0.00007 0.00010 3.13417 D94 -0.00542 0.00000 0.00000 0.00005 0.00006 -0.00536 D95 -0.00114 -0.00000 0.00001 -0.00001 -0.00001 -0.00114 D96 3.14130 -0.00001 0.00001 -0.00012 -0.00011 3.14119 D97 3.13835 0.00000 0.00004 0.00000 0.00004 3.13839 D98 -0.00240 -0.00000 0.00004 -0.00010 -0.00006 -0.00246 D99 0.00138 0.00000 0.00000 0.00001 0.00001 0.00139 D100 -3.14109 -0.00000 -0.00002 0.00003 0.00000 -3.14109 D101 -3.14106 0.00001 -0.00000 0.00011 0.00011 -3.14095 D102 -0.00034 0.00001 -0.00003 0.00013 0.00010 -0.00024 D103 0.00060 -0.00000 -0.00002 -0.00003 -0.00005 0.00056 D104 3.14074 -0.00000 -0.00010 0.00013 0.00003 3.14077 D105 -3.14011 -0.00000 0.00001 -0.00005 -0.00004 -3.14015 D106 0.00003 -0.00000 -0.00007 0.00011 0.00004 0.00006 Item Value Threshold Converged? Maximum Force 0.002898 0.000002 NO RMS Force 0.000257 0.000001 NO Maximum Displacement 0.054301 0.000006 NO RMS Displacement 0.007548 0.000004 NO Predicted change in Energy=-6.384482D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191102 5.358942 7.719106 2 9 0 -0.352603 7.434089 1.468050 3 9 0 2.964346 10.147726 4.813036 4 8 0 2.721539 5.927711 5.045333 5 1 0 1.775421 5.737415 4.987410 6 7 0 5.160940 6.077001 1.638297 7 7 0 4.906927 8.140420 2.524700 8 7 0 4.744751 7.192880 3.473424 9 7 0 1.880758 7.729180 8.746144 10 7 0 -0.100695 9.145036 15.944256 11 6 0 5.153771 7.421447 1.445529 12 6 0 4.894996 5.972202 2.927358 13 6 0 4.411072 7.546662 4.829280 14 6 0 2.910349 7.317667 5.134582 15 6 0 2.014740 8.099062 4.121857 16 6 0 1.189819 7.399038 3.235930 17 6 0 0.435343 8.117305 2.320927 18 6 0 0.428752 9.512498 2.301496 19 6 0 1.272062 10.206740 3.154498 20 6 0 2.055108 9.489815 4.020430 21 6 0 2.559411 7.843779 6.470046 22 6 0 2.201486 7.123436 7.592135 23 6 0 1.761570 5.505469 9.337611 24 6 0 1.639873 6.852183 9.724251 25 6 0 1.269501 7.320445 11.067898 26 6 0 1.101594 6.428711 12.135049 27 6 0 0.749037 6.892628 13.392255 28 6 0 0.560264 8.265227 13.597622 29 6 0 0.728322 9.166202 12.537296 30 6 0 1.080427 8.692094 11.284895 31 6 0 0.195943 8.747888 14.893307 32 1 0 5.343480 7.885275 0.486688 33 1 0 4.803113 5.061028 3.500592 34 1 0 1.157890 6.316443 3.200340 35 1 0 -0.282268 10.011303 1.642239 36 1 0 2.575265 8.921847 6.595148 37 1 0 1.606957 4.622557 9.943425 38 1 0 1.250010 5.363073 11.998044 39 1 0 0.621167 6.198371 14.215370 40 1 0 0.581760 10.228373 12.700203 41 1 0 1.212157 9.380577 10.457775 42 1 0 4.665491 8.595259 4.968484 43 1 0 4.994055 6.930993 5.518678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060621 0.000000 3 F 5.654698 5.436442 0.000000 4 O 2.784587 4.951411 4.233373 0.000000 5 H 2.788941 4.448942 4.571082 0.966802 0.000000 6 N 6.805277 5.680654 5.610241 4.192954 4.774266 7 N 6.488003 5.410921 3.611008 4.003197 4.652494 8 N 5.283017 5.482948 3.700745 2.857435 3.636956 9 N 2.601759 7.618768 4.742665 4.200977 4.255150 10 N 9.340232 14.579140 11.588958 11.709087 11.626872 11 C 7.238031 5.506434 4.854511 4.594081 5.176304 12 C 5.536061 5.639502 4.971739 3.035080 3.745755 13 C 4.250351 5.831220 2.976376 2.349936 3.200786 14 C 3.321699 4.909569 2.848779 1.405557 1.951132 15 C 4.525436 3.617898 2.361463 2.463156 2.526625 16 C 5.026274 2.346421 3.632010 2.790145 2.484271 17 C 6.311227 1.347235 4.090119 4.176529 3.817043 18 C 7.050418 2.371693 3.624994 5.063221 4.824821 19 C 6.721714 3.629220 2.370244 4.897584 4.856728 20 C 5.546423 4.066660 1.373967 3.766051 3.885071 21 C 2.805392 5.802382 2.866675 2.393201 2.692511 22 C 1.769087 6.642611 4.177521 2.861190 2.981136 23 C 1.680930 8.373726 6.593103 4.418538 4.356402 24 C 2.560123 8.513133 6.060930 4.890493 4.868135 25 C 3.988891 9.736591 7.070313 6.349757 6.303512 26 C 4.672471 10.812508 8.420974 7.289671 7.212536 27 C 6.051146 11.987220 9.439611 8.630929 8.545724 28 C 6.757446 12.192236 9.300128 9.125609 9.055506 29 C 6.312679 11.255968 8.101073 8.401800 8.357857 30 C 5.005832 10.000330 6.895867 7.019059 6.990812 31 C 8.181368 13.500537 10.546823 10.550575 10.473037 32 H 8.284185 5.797585 5.431045 5.611405 6.131952 33 H 4.970635 6.028602 5.565795 2.733187 3.440210 34 H 4.733242 2.555689 4.532417 2.449513 1.977432 35 H 8.043030 2.584052 4.540161 6.105705 5.804341 36 H 3.755684 6.088757 2.197746 3.374637 3.655841 37 H 2.414764 9.142022 7.660999 5.190090 5.082654 38 H 4.381208 10.850725 8.800921 7.129124 7.040254 39 H 6.735784 12.844041 10.463833 9.411398 9.311285 40 H 7.149312 11.612162 8.239577 9.037222 9.004482 41 H 4.963083 9.330190 5.960014 6.595078 6.596574 42 H 4.915513 6.227569 2.308293 3.301615 4.064496 43 H 3.894840 6.726622 3.868465 2.528825 3.473683 6 7 8 9 10 6 N 0.000000 7 N 2.260073 0.000000 8 N 2.187714 1.350633 0.000000 9 N 8.000674 6.930597 6.024255 0.000000 10 N 15.548573 14.358622 13.520759 7.598923 0.000000 11 C 1.358214 1.320024 2.081321 8.006640 15.517514 12 C 1.320375 2.205322 1.345666 6.784605 14.299071 13 C 3.592295 2.430948 1.440434 4.666650 12.101799 14 C 4.339174 3.387437 2.477912 3.777933 11.369024 15 C 4.489474 3.304144 2.948659 4.640991 12.055632 16 C 4.479958 3.856474 3.568816 5.563169 12.892459 17 C 5.192311 4.476284 4.555634 6.597217 13.672551 18 C 5.885242 4.688974 5.038044 6.842662 13.657974 19 C 5.871711 4.228306 4.609190 6.146164 12.906960 20 C 5.193077 3.491554 3.579009 5.046048 12.122046 21 C 5.765003 4.600497 3.765517 2.377883 9.926233 22 C 6.730645 5.833743 4.841157 1.342211 8.896339 23 C 8.435746 7.953112 6.792306 2.304112 7.769314 24 C 8.853332 8.010414 6.987788 1.335606 6.853847 25 C 10.276518 9.321451 8.352824 2.435414 5.383813 26 C 11.259832 10.477085 9.427635 3.712545 4.830526 27 C 12.581163 11.702512 10.697621 4.854581 3.508290 28 C 12.999232 11.896161 11.007236 5.056470 2.591838 29 C 12.164681 10.897937 10.108386 4.214970 3.506436 30 C 10.795655 9.575357 8.757511 2.830722 4.828028 31 C 14.404171 13.249333 12.390458 6.454764 1.161987 32 H 2.151599 2.099803 3.123856 8.957311 16.436619 33 H 2.151368 3.231996 2.132824 6.570769 13.984678 34 H 4.303687 4.223584 3.702471 5.768389 13.114586 35 H 6.716195 5.586295 6.047120 7.768670 14.329378 36 H 6.272897 4.755609 4.176261 2.555696 9.727096 37 H 9.149938 8.848878 7.636310 3.340592 7.705768 38 H 11.096371 10.527628 9.393113 4.070769 5.630296 39 H 13.371876 12.602026 11.549130 5.817421 3.491843 40 H 12.671564 11.251998 10.567789 4.854682 3.487585 41 H 10.212233 8.838721 8.126894 2.470591 5.646285 42 H 4.204431 2.497449 2.051378 4.772373 11.978579 43 H 3.976746 3.230202 2.076969 4.554806 11.813177 11 12 13 14 15 11 C 0.000000 12 C 2.088802 0.000000 13 C 3.466561 2.516031 0.000000 14 C 4.318891 3.258978 1.548489 0.000000 15 C 4.180359 3.774418 2.558906 1.561508 0.000000 16 C 4.349592 3.982388 3.596808 2.563538 1.398354 17 C 4.849134 4.985752 4.735386 3.831674 2.395448 18 C 5.237459 5.733475 5.110095 4.359126 2.797654 19 C 5.074061 5.577504 4.442329 3.866712 2.435089 20 C 4.528793 4.651168 3.159216 2.586696 1.395030 21 C 5.670523 4.637714 2.491794 1.477638 2.424011 22 C 6.825361 5.508218 3.562970 2.565107 3.609647 23 C 8.801304 7.150352 5.613500 4.719026 5.830516 24 C 9.011591 7.587354 5.667679 4.784960 5.751701 25 C 10.377270 9.012788 6.988633 6.156023 7.029162 26 C 11.474820 9.968945 8.097946 7.284804 8.236210 27 C 12.743845 11.293813 9.336102 8.546408 9.433863 28 C 13.018665 11.743185 9.603587 8.834241 9.588182 29 C 12.068805 10.950512 8.694772 7.935899 8.579818 30 C 10.724728 9.581084 7.353922 6.562317 7.248017 31 C 14.393826 13.151786 10.977017 10.229675 10.943178 32 H 1.081898 3.133346 4.454453 5.276858 4.933626 33 H 3.149257 1.080406 2.845608 3.368219 4.170209 34 H 4.501939 3.762842 3.840583 2.795507 2.181998 35 H 6.024663 6.691034 6.185396 5.444717 3.883480 36 H 5.951341 5.247308 2.894755 2.195205 2.666146 37 H 9.624340 7.864982 6.524411 5.664576 6.792867 38 H 11.438174 9.794606 8.133361 7.326955 8.372860 39 H 13.605486 12.072116 10.211756 9.431537 10.365023 40 H 12.467950 11.499021 9.154596 8.434047 8.954073 41 H 10.029710 9.049171 6.728764 5.956160 6.513853 42 H 3.745326 3.331560 1.087962 2.177235 2.826565 43 H 4.105678 2.764784 1.092789 2.153805 3.491678 16 17 18 19 20 16 C 0.000000 17 C 1.386496 0.000000 18 C 2.432920 1.395343 0.000000 19 C 2.810086 2.400141 1.385914 0.000000 20 C 2.394893 2.719509 2.366492 1.370030 0.000000 21 C 3.540209 4.669225 4.970024 4.270095 2.994056 22 C 4.480619 5.647359 6.069683 5.482994 4.286986 23 C 6.414282 7.603579 8.206071 7.782831 6.650834 24 C 6.526861 7.606618 7.977555 7.385798 6.297865 25 C 7.832768 8.822715 9.075338 8.423337 7.415534 26 C 8.952298 9.980592 10.327692 9.744376 8.725055 27 C 10.178491 11.143273 11.400492 10.773513 9.812355 28 C 10.416875 11.278357 11.365537 10.645890 9.770199 29 C 9.478990 10.274250 10.246036 9.455965 8.625665 30 C 8.152901 9.005511 9.044291 8.272499 7.372843 31 C 11.777166 12.590460 12.617152 11.877960 11.055605 32 H 5.004763 5.244814 5.485976 5.392852 5.086774 33 H 4.311871 5.459839 6.355190 6.250316 5.237930 34 H 1.083651 2.130386 3.399165 3.892242 3.398211 35 H 3.395706 2.136074 1.090402 2.177398 3.375066 36 H 3.939892 4.847217 4.836510 3.897096 2.687438 37 H 7.271406 8.466901 9.148703 8.796863 7.679382 38 H 8.995745 10.094358 10.578999 10.083150 9.017788 39 H 11.059524 12.049673 12.367734 11.782767 10.808635 40 H 9.896834 10.592800 10.424442 9.570657 8.834856 41 H 7.488794 8.270888 8.194877 7.350102 6.493220 42 H 4.063617 5.013198 5.089608 4.171664 2.917728 43 H 4.461190 5.693399 6.152757 5.493004 4.174892 21 22 23 24 25 21 C 0.000000 22 C 1.380612 0.000000 23 C 3.785126 2.420337 0.000000 24 C 3.524013 2.221465 1.406393 0.000000 25 C 4.803956 3.603934 2.555418 1.470317 0.000000 26 C 6.018298 4.725513 3.018875 2.506196 1.400783 27 C 7.217972 5.983667 4.403359 3.774848 2.420030 28 C 7.414618 6.329548 5.216042 4.262071 2.791977 29 C 6.474042 5.549570 4.970569 3.754841 2.420501 30 C 5.107818 4.165806 3.796110 2.476663 1.401520 31 C 8.795154 7.743912 6.620441 5.691904 4.221834 32 H 6.599495 7.806401 9.840345 10.005826 11.352460 33 H 4.647102 5.269032 6.596915 7.207513 8.651907 34 H 3.871433 4.585651 6.219984 6.563592 7.932146 35 H 6.006748 7.064706 9.148692 8.887834 9.924301 36 H 1.085418 2.089971 4.455878 3.866492 4.926967 37 H 4.831957 3.483737 1.081873 2.240614 2.942263 38 H 6.198968 4.839031 2.712909 2.745829 2.167223 39 H 8.151945 6.871710 5.056992 4.651385 3.403817 40 H 6.957891 6.193263 5.916485 4.623262 3.404916 41 H 4.480941 3.779597 4.071006 2.667166 2.149345 42 H 2.693507 3.888589 6.088417 5.900000 7.096531 43 H 2.768713 3.483489 5.202435 5.379925 6.694611 26 27 28 29 30 26 C 0.000000 27 C 1.385670 0.000000 28 C 2.409346 1.400657 0.000000 29 C 2.791951 2.429099 1.401532 0.000000 30 C 2.417873 2.790854 2.408629 1.384653 0.000000 31 C 3.715747 2.449707 1.429857 2.451368 3.715651 32 H 12.481967 13.734916 13.961379 12.967560 11.637261 33 H 9.493453 10.845980 11.411339 10.729324 9.361538 34 H 8.935592 10.216373 10.595206 9.771612 8.426728 35 H 11.173589 12.200516 12.111557 10.974413 9.827414 36 H 6.251235 7.324855 7.316148 6.227362 4.927581 37 H 2.884579 4.217069 5.264766 5.305174 4.317164 38 H 1.084612 2.129398 3.384804 3.876434 3.408771 39 H 2.147464 1.084372 2.158058 3.411076 3.875211 40 H 3.876474 3.410881 2.158649 1.084539 2.147537 41 H 3.396908 3.874990 3.395233 2.145801 1.084200 42 H 8.291860 9.444441 9.561581 8.550683 7.263546 43 H 7.692848 8.945103 9.311715 8.511970 7.187991 31 32 33 34 35 31 C 0.000000 32 H 15.322921 0.000000 33 H 12.830156 4.165571 0.000000 34 H 11.981768 5.229178 3.867023 0.000000 35 H 13.319749 6.124078 7.336198 4.260719 0.000000 36 H 8.634285 6.786072 5.426371 4.507971 5.820972 37 H 6.596260 10.678802 7.205399 6.967073 10.075587 38 H 4.577180 12.475148 9.215338 8.849689 11.454109 39 H 2.672163 14.615834 11.558057 11.028731 13.169596 40 H 2.674022 13.316682 11.364598 10.289923 11.093792 41 H 4.594228 10.896162 8.941804 7.877958 8.963526 42 H 10.885875 4.588055 3.829417 4.541212 6.127757 43 H 10.686752 5.133583 2.757879 4.524216 7.235653 36 37 38 39 40 36 H 0.000000 37 H 5.534662 0.000000 38 H 6.603973 2.212969 0.000000 39 H 8.324879 4.658807 2.451469 0.000000 40 H 6.553836 6.330562 4.960920 4.305601 0.000000 41 H 4.121697 4.801997 4.302813 4.959358 2.478838 42 H 2.668659 7.063075 8.457378 10.373357 8.895133 43 H 3.312527 6.031559 7.645812 9.761729 9.050710 41 42 43 41 H 0.000000 42 H 6.532577 0.000000 43 H 6.685649 1.783381 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): 0.3166918 0.0585177 0.0553605 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 2805.6783735407 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.005058 -0.003399 0.003288 Rot= 1.000000 0.000112 -0.000011 -0.000207 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3283 3186. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2995 859. Error on total polarization charges = 0.01008 SCF Done: E(RPBE1PBE) = -1753.10290537 A.U. after 10 cycles NFock= 10 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 0.000029192 -0.000110086 0.000167212 2 9 0.000048709 -0.000021575 0.000113922 3 9 -0.000132571 0.000120645 -0.000203560 4 8 -0.000263274 -0.000374278 0.000109860 5 1 0.000228398 -0.000005449 -0.000165674 6 7 -0.000126063 -0.000530014 -0.000038173 7 7 -0.000244981 0.000548965 0.000107399 8 7 0.000157942 0.000018863 -0.000438003 9 7 0.000009645 0.000016903 -0.000327374 10 7 -0.000015250 -0.000118478 0.000174442 11 6 0.000103011 -0.000195194 0.000849875 12 6 0.000043964 0.000019703 -0.000452004 13 6 0.000117357 -0.000011692 0.000010303 14 6 0.000201644 0.000544529 -0.000148420 15 6 -0.000233965 -0.000497482 -0.000217583 16 6 0.000092496 0.000183322 0.000019538 17 6 -0.000031645 -0.000328233 -0.000162770 18 6 0.000084630 0.000464446 0.000042726 19 6 0.000141863 -0.000321505 0.000099886 20 6 -0.000188713 0.000581470 0.000135128 21 6 -0.000026392 -0.000003255 0.000068425 22 6 -0.000041874 0.000180585 0.000100625 23 6 -0.000029805 0.000137262 0.000029257 24 6 0.000048476 -0.000306004 0.000081723 25 6 0.000006642 -0.000007629 0.000058304 26 6 -0.000009438 -0.000133277 0.000058725 27 6 0.000011246 -0.000133157 0.000038044 28 6 -0.000005718 -0.000156987 0.000137714 29 6 0.000004687 0.000164371 -0.000072113 30 6 -0.000028210 0.000139091 0.000105683 31 6 0.000044044 0.000248755 -0.000378870 32 1 -0.000041623 -0.000032557 0.000105887 33 1 0.000034710 0.000051773 -0.000045637 34 1 -0.000015075 0.000000634 0.000027003 35 1 -0.000002759 -0.000026921 0.000046746 36 1 0.000042156 -0.000051005 0.000005408 37 1 -0.000000353 0.000015396 -0.000023473 38 1 -0.000022666 0.000066919 0.000034581 39 1 0.000014395 -0.000006766 -0.000049506 40 1 0.000015635 -0.000017362 -0.000032213 41 1 -0.000015478 0.000000029 0.000055090 42 1 0.000000960 -0.000154508 0.000059836 43 1 -0.000005946 0.000039758 -0.000087971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849875 RMS 0.000191115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625691 RMS 0.000136195 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= -5.75D-05 DEPred=-6.38D-05 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 4.36D-02 DXNew= 2.3591D-01 1.3083D-01 Trust test= 9.01D-01 RLast= 4.36D-02 DXMaxT set to 1.40D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00824 0.01086 0.01162 0.01200 Eigenvalues --- 0.01291 0.01451 0.01569 0.01659 0.01693 Eigenvalues --- 0.01726 0.01796 0.01834 0.01973 0.02044 Eigenvalues --- 0.02078 0.02078 0.02096 0.02139 0.02142 Eigenvalues --- 0.02148 0.02181 0.02181 0.02198 0.02211 Eigenvalues --- 0.02212 0.02215 0.02254 0.02291 0.02329 Eigenvalues --- 0.02348 0.02453 0.02483 0.02524 0.02618 Eigenvalues --- 0.03337 0.04490 0.05488 0.06780 0.07231 Eigenvalues --- 0.07942 0.08467 0.09377 0.11716 0.12821 Eigenvalues --- 0.15797 0.15988 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16012 0.16043 Eigenvalues --- 0.16163 0.17216 0.19334 0.22031 0.22125 Eigenvalues --- 0.22948 0.23034 0.23481 0.23534 0.23612 Eigenvalues --- 0.23755 0.24011 0.24446 0.24871 0.24974 Eigenvalues --- 0.24995 0.24999 0.25226 0.25475 0.25864 Eigenvalues --- 0.26779 0.27757 0.28400 0.31588 0.32810 Eigenvalues --- 0.34321 0.34524 0.34950 0.35091 0.35244 Eigenvalues --- 0.35334 0.35373 0.35418 0.35441 0.35551 Eigenvalues --- 0.35627 0.35795 0.35804 0.35885 0.36955 Eigenvalues --- 0.39810 0.41050 0.41696 0.42450 0.42586 Eigenvalues --- 0.43384 0.43766 0.44408 0.45522 0.45579 Eigenvalues --- 0.46671 0.46729 0.46817 0.47220 0.48079 Eigenvalues --- 0.48755 0.49985 0.51684 0.52032 0.52491 Eigenvalues --- 0.53813 0.54121 0.54355 0.55974 0.57092 Eigenvalues --- 0.59713 0.64165 1.26771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.87864113D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08676 -0.07851 0.04722 -0.05547 Iteration 1 RMS(Cart)= 0.00583707 RMS(Int)= 0.00001148 Iteration 2 RMS(Cart)= 0.00001718 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34309 0.00013 0.00027 0.00044 0.00071 3.34380 R2 3.17650 -0.00002 0.00027 0.00012 0.00039 3.17689 R3 2.54591 -0.00009 -0.00016 -0.00024 -0.00041 2.54550 R4 2.59642 -0.00015 0.00004 -0.00046 -0.00042 2.59600 R5 1.82699 -0.00021 0.00015 -0.00030 -0.00015 1.82684 R6 2.65612 0.00038 0.00018 0.00085 0.00103 2.65715 R7 2.56665 0.00016 -0.00004 0.00024 0.00020 2.56685 R8 2.49515 -0.00052 -0.00006 -0.00053 -0.00059 2.49456 R9 2.55233 -0.00035 0.00007 -0.00033 -0.00026 2.55207 R10 2.49448 -0.00009 -0.00001 -0.00013 -0.00014 2.49435 R11 2.54294 0.00020 0.00009 0.00024 0.00032 2.54326 R12 2.72203 -0.00008 -0.00012 -0.00017 -0.00029 2.72173 R13 2.53641 -0.00012 -0.00000 -0.00032 -0.00032 2.53609 R14 2.52393 0.00023 -0.00005 0.00038 0.00033 2.52426 R15 2.19584 0.00012 -0.00003 0.00008 0.00005 2.19589 R16 2.04449 -0.00012 0.00003 -0.00021 -0.00018 2.04431 R17 2.04167 -0.00007 0.00004 -0.00013 -0.00010 2.04158 R18 2.92622 0.00000 -0.00008 -0.00008 -0.00016 2.92606 R19 2.05595 -0.00014 0.00007 -0.00029 -0.00022 2.05573 R20 2.06507 -0.00008 0.00007 -0.00021 -0.00014 2.06493 R21 2.95082 0.00027 -0.00057 0.00116 0.00059 2.95141 R22 2.79233 0.00018 0.00023 0.00028 0.00051 2.79284 R23 2.64251 -0.00014 0.00005 -0.00030 -0.00025 2.64226 R24 2.63623 0.00054 -0.00022 0.00112 0.00090 2.63713 R25 2.62010 -0.00005 0.00006 -0.00008 -0.00002 2.62007 R26 2.04780 -0.00000 0.00003 0.00002 0.00005 2.04786 R27 2.63682 0.00027 -0.00003 0.00063 0.00060 2.63742 R28 2.61900 -0.00015 -0.00013 -0.00051 -0.00063 2.61836 R29 2.06056 -0.00004 -0.00000 -0.00011 -0.00011 2.06045 R30 2.58898 -0.00030 -0.00007 -0.00060 -0.00067 2.58831 R31 2.60898 0.00014 0.00002 0.00016 0.00018 2.60916 R32 2.05114 -0.00005 0.00003 -0.00017 -0.00013 2.05101 R33 2.65770 -0.00016 -0.00008 -0.00042 -0.00050 2.65720 R34 2.04444 -0.00003 0.00001 -0.00007 -0.00006 2.04438 R35 2.77850 0.00013 -0.00001 0.00029 0.00028 2.77877 R36 2.64710 0.00009 -0.00004 0.00017 0.00013 2.64723 R37 2.64849 0.00015 -0.00001 0.00032 0.00030 2.64879 R38 2.61854 -0.00006 -0.00001 -0.00017 -0.00018 2.61835 R39 2.04962 -0.00007 0.00006 -0.00015 -0.00010 2.04952 R40 2.64686 0.00011 -0.00002 0.00024 0.00021 2.64707 R41 2.04917 -0.00004 0.00004 -0.00007 -0.00004 2.04913 R42 2.64851 0.00007 -0.00002 0.00014 0.00012 2.64863 R43 2.70204 -0.00015 0.00004 -0.00031 -0.00027 2.70176 R44 2.61662 -0.00013 0.00001 -0.00026 -0.00025 2.61637 R45 2.04948 -0.00002 0.00004 -0.00004 -0.00001 2.04948 R46 2.04884 -0.00004 0.00003 -0.00011 -0.00008 2.04876 A1 1.55446 0.00006 -0.00001 -0.00009 -0.00010 1.55436 A2 1.90700 0.00011 -0.00037 0.00058 0.00021 1.90721 A3 1.78858 -0.00045 0.00021 -0.00111 -0.00090 1.78767 A4 1.78708 -0.00059 0.00022 -0.00143 -0.00121 1.78587 A5 1.91553 0.00032 -0.00016 0.00074 0.00058 1.91610 A6 2.11378 -0.00027 -0.00005 -0.00071 -0.00076 2.11302 A7 2.25316 -0.00004 0.00020 -0.00005 0.00015 2.25331 A8 1.95671 0.00009 0.00011 0.00002 0.00014 1.95685 A9 2.00877 0.00063 -0.00024 0.00159 0.00134 2.01011 A10 2.15224 -0.00029 0.00011 -0.00070 -0.00059 2.15165 A11 2.12214 -0.00033 0.00013 -0.00086 -0.00073 2.12141 A12 1.92481 0.00010 -0.00003 0.00022 0.00019 1.92500 A13 2.21687 -0.00007 -0.00004 -0.00010 -0.00014 2.21673 A14 2.14151 -0.00004 0.00007 -0.00012 -0.00006 2.14145 A15 1.95387 -0.00011 0.00005 -0.00040 -0.00035 1.95351 A16 1.87862 0.00007 -0.00013 0.00067 0.00054 1.87916 A17 1.90907 -0.00001 0.00021 -0.00037 -0.00016 1.90891 A18 1.92191 0.00004 -0.00024 0.00041 0.00017 1.92208 A19 1.88528 0.00005 -0.00002 -0.00003 -0.00004 1.88524 A20 1.91509 -0.00004 0.00014 -0.00030 -0.00016 1.91493 A21 1.83787 -0.00018 0.00022 -0.00130 -0.00108 1.83679 A22 1.95695 -0.00007 -0.00007 -0.00081 -0.00088 1.95607 A23 1.95798 0.00012 0.00031 -0.00029 0.00001 1.95799 A24 1.93263 0.00024 -0.00023 0.00127 0.00104 1.93366 A25 1.93447 -0.00003 0.00002 0.00041 0.00042 1.93489 A26 1.84602 -0.00007 -0.00024 0.00078 0.00053 1.84655 A27 2.09294 -0.00019 0.00050 -0.00104 -0.00054 2.09239 A28 2.12873 0.00030 -0.00065 0.00129 0.00064 2.12937 A29 2.06018 -0.00010 0.00013 -0.00021 -0.00008 2.06010 A30 2.07120 0.00012 -0.00007 0.00057 0.00049 2.07169 A31 2.13922 -0.00007 0.00012 -0.00046 -0.00034 2.13888 A32 2.07126 -0.00005 -0.00008 -0.00008 -0.00016 2.07110 A33 2.06386 -0.00007 0.00009 -0.00022 -0.00014 2.06372 A34 2.08920 0.00013 -0.00011 0.00044 0.00033 2.08953 A35 2.12910 -0.00006 0.00002 -0.00024 -0.00022 2.12889 A36 2.08223 -0.00005 -0.00016 -0.00057 -0.00073 2.08150 A37 2.05884 0.00002 0.00011 0.00028 0.00038 2.05923 A38 2.14093 0.00004 0.00005 0.00027 0.00032 2.14125 A39 2.06538 0.00017 0.00029 0.00121 0.00151 2.06689 A40 2.04270 0.00033 -0.00026 0.00146 0.00120 2.04390 A41 2.08550 -0.00025 0.00049 -0.00083 -0.00034 2.08516 A42 2.15448 -0.00007 -0.00021 -0.00072 -0.00094 2.15354 A43 2.22730 0.00036 0.00022 0.00074 0.00096 2.22826 A44 2.04242 -0.00018 -0.00019 -0.00019 -0.00038 2.04204 A45 2.01345 -0.00018 -0.00004 -0.00054 -0.00058 2.01287 A46 1.96819 -0.00012 -0.00012 -0.00005 -0.00016 1.96803 A47 2.18984 0.00024 0.00016 0.00038 0.00054 2.19038 A48 2.12382 -0.00013 -0.00002 -0.00041 -0.00043 2.12339 A49 1.95012 0.00002 -0.00006 0.00009 0.00003 1.95015 A50 2.09966 -0.00002 0.00015 -0.00014 0.00001 2.09967 A51 2.23338 0.00000 -0.00009 0.00005 -0.00004 2.23334 A52 1.99526 -0.00004 0.00007 0.00002 0.00009 1.99535 A53 2.10082 0.00005 -0.00009 0.00002 -0.00007 2.10075 A54 2.18706 -0.00001 0.00002 -0.00005 -0.00003 2.18703 A55 2.12192 -0.00004 0.00012 -0.00021 -0.00009 2.12183 A56 2.07963 0.00003 -0.00004 0.00014 0.00009 2.07973 A57 2.08163 0.00001 -0.00008 0.00008 0.00000 2.08163 A58 2.10431 -0.00002 0.00005 -0.00006 -0.00000 2.10431 A59 2.10927 0.00004 -0.00007 0.00017 0.00010 2.10937 A60 2.06958 -0.00002 0.00002 -0.00011 -0.00010 2.06949 A61 2.08910 -0.00004 0.00006 -0.00015 -0.00008 2.08902 A62 2.09943 -0.00002 0.00006 -0.00015 -0.00009 2.09934 A63 2.09465 0.00006 -0.00012 0.00029 0.00017 2.09482 A64 2.09773 0.00009 -0.00014 0.00031 0.00017 2.09790 A65 2.09209 0.00003 -0.00001 -0.00005 -0.00005 2.09203 A66 2.09337 -0.00012 0.00015 -0.00026 -0.00011 2.09326 A67 2.08825 -0.00006 0.00011 -0.00024 -0.00013 2.08812 A68 2.09410 0.00006 -0.00014 0.00030 0.00017 2.09427 A69 2.10083 0.00000 0.00003 -0.00006 -0.00004 2.10079 A70 2.10534 0.00002 -0.00001 0.00006 0.00005 2.10540 A71 2.07942 0.00003 -0.00012 0.00015 0.00004 2.07945 A72 2.09842 -0.00005 0.00013 -0.00022 -0.00009 2.09833 A73 3.14616 -0.00038 0.00410 -0.00882 -0.00472 3.14144 A74 3.14102 0.00002 0.00009 0.00082 0.00090 3.14192 D1 -0.00616 0.00001 -0.00055 0.00096 0.00041 -0.00575 D2 3.08057 -0.00003 -0.00022 -0.00064 -0.00086 3.07971 D3 0.00138 -0.00002 0.00061 -0.00118 -0.00057 0.00081 D4 3.13523 -0.00001 0.00006 -0.00040 -0.00034 3.13489 D5 -2.87612 0.00003 0.00126 0.00417 0.00543 -2.87069 D6 -0.77315 0.00017 0.00108 0.00443 0.00551 -0.76763 D7 1.30127 0.00011 0.00093 0.00467 0.00560 1.30687 D8 0.00352 -0.00010 -0.00036 -0.00265 -0.00301 0.00050 D9 3.13562 0.00002 0.00001 0.00051 0.00052 3.13614 D10 -0.00550 0.00005 0.00011 0.00117 0.00128 -0.00422 D11 3.13687 0.00005 -0.00007 0.00138 0.00131 3.13819 D12 -0.00340 -0.00008 -0.00034 -0.00203 -0.00237 -0.00577 D13 -3.10775 -0.00006 -0.00013 -0.00139 -0.00152 -3.10927 D14 -0.00011 0.00011 0.00044 0.00294 0.00339 0.00328 D15 -3.13239 -0.00001 0.00008 -0.00016 -0.00008 -3.13248 D16 0.00592 0.00002 0.00015 0.00055 0.00069 0.00662 D17 -3.13642 0.00002 0.00032 0.00035 0.00066 -3.13575 D18 3.10643 -0.00001 -0.00010 -0.00017 -0.00027 3.10616 D19 -0.03591 -0.00001 0.00007 -0.00037 -0.00030 -0.03621 D20 1.78073 0.00001 -0.00048 0.00064 0.00016 1.78089 D21 -0.33368 -0.00001 -0.00012 -0.00007 -0.00019 -0.33387 D22 -2.41348 0.00000 -0.00033 0.00011 -0.00022 -2.41370 D23 -1.31570 0.00003 -0.00021 0.00140 0.00119 -1.31451 D24 2.85308 0.00000 0.00014 0.00069 0.00084 2.85392 D25 0.77328 0.00002 -0.00006 0.00087 0.00081 0.77409 D26 0.00940 0.00000 0.00033 -0.00045 -0.00012 0.00928 D27 -3.07970 0.00003 0.00001 0.00106 0.00106 -3.07863 D28 -0.00846 -0.00002 0.00014 -0.00048 -0.00033 -0.00880 D29 -3.13990 -0.00001 -0.00008 0.00000 -0.00008 -3.13999 D30 1.14421 -0.00004 0.00032 0.00331 0.00363 1.14784 D31 -0.97469 0.00002 0.00040 0.00438 0.00478 -0.96991 D32 -3.01783 -0.00002 0.00084 0.00238 0.00322 -3.01461 D33 -3.04978 -0.00000 0.00003 0.00416 0.00420 -3.04559 D34 1.11451 0.00006 0.00011 0.00524 0.00535 1.11985 D35 -0.92863 0.00002 0.00054 0.00324 0.00378 -0.92485 D36 -0.95867 0.00000 0.00005 0.00403 0.00408 -0.95460 D37 -3.07757 0.00007 0.00012 0.00510 0.00523 -3.07234 D38 1.16248 0.00002 0.00056 0.00310 0.00366 1.16614 D39 -0.03764 0.00001 0.00029 -0.00650 -0.00622 -0.04386 D40 -3.12243 -0.00001 0.00064 -0.00731 -0.00667 -3.12911 D41 2.00946 -0.00010 0.00037 -0.00782 -0.00746 2.00200 D42 -1.07533 -0.00013 0.00072 -0.00863 -0.00792 -1.08325 D43 -2.17691 -0.00005 0.00011 -0.00618 -0.00606 -2.18297 D44 1.02148 -0.00008 0.00047 -0.00698 -0.00652 1.01496 D45 0.10260 0.00001 0.00055 0.00200 0.00255 0.10515 D46 -3.03196 -0.00002 0.00081 0.00024 0.00105 -3.03090 D47 -1.94636 0.00018 0.00007 0.00356 0.00363 -1.94273 D48 1.20227 0.00014 0.00033 0.00179 0.00213 1.20440 D49 2.24121 -0.00005 0.00048 0.00135 0.00183 2.24304 D50 -0.89334 -0.00009 0.00075 -0.00042 0.00033 -0.89301 D51 -3.10851 -0.00001 0.00028 -0.00041 -0.00012 -3.10864 D52 -0.02659 0.00000 -0.00041 0.00014 -0.00027 -0.02686 D53 -0.02151 0.00003 -0.00008 0.00041 0.00034 -0.02117 D54 3.06041 0.00004 -0.00077 0.00097 0.00019 3.06060 D55 0.04850 0.00005 -0.00078 0.00288 0.00210 0.05060 D56 -3.12769 -0.00001 -0.00025 -0.00021 -0.00045 -3.12814 D57 -3.03731 0.00003 -0.00045 0.00212 0.00167 -3.03564 D58 0.06968 -0.00004 0.00009 -0.00097 -0.00088 0.06879 D59 3.13727 0.00002 0.00009 0.00042 0.00052 3.13779 D60 -0.05326 -0.00001 0.00009 -0.00005 0.00004 -0.05322 D61 0.05299 0.00001 0.00076 -0.00010 0.00066 0.05366 D62 -3.13754 -0.00002 0.00075 -0.00057 0.00019 -3.13735 D63 -3.10795 -0.00004 -0.00013 -0.00036 -0.00049 -3.10845 D64 0.08443 -0.00001 0.00000 0.00020 0.00020 0.08463 D65 0.08327 -0.00000 -0.00014 0.00014 -0.00000 0.08327 D66 -3.00753 0.00003 -0.00000 0.00069 0.00069 -3.00683 D67 -0.03572 -0.00001 0.00015 -0.00063 -0.00048 -0.03620 D68 3.05258 -0.00004 0.00001 -0.00121 -0.00121 3.05137 D69 3.06569 -0.00003 0.00040 -0.00204 -0.00164 3.06405 D70 -0.04049 0.00003 -0.00013 0.00107 0.00095 -0.03955 D71 0.08104 0.00005 -0.00009 0.00108 0.00098 0.08202 D72 -3.12000 0.00000 0.00026 -0.00065 -0.00038 -3.12038 D73 -3.06749 0.00008 -0.00035 0.00282 0.00246 -3.06503 D74 0.01466 0.00004 -0.00000 0.00110 0.00110 0.01575 D75 0.00369 0.00003 -0.00057 0.00123 0.00065 0.00434 D76 3.13455 0.00002 -0.00033 0.00072 0.00038 3.13493 D77 -3.12942 0.00001 0.00002 0.00037 0.00039 -3.12903 D78 0.00144 -0.00000 0.00026 -0.00014 0.00013 0.00156 D79 -3.06346 -0.00003 -0.00003 -0.00146 -0.00149 -3.06495 D80 0.07795 -0.00002 -0.00003 -0.00125 -0.00129 0.07666 D81 0.08947 -0.00001 -0.00029 -0.00092 -0.00121 0.08826 D82 -3.05231 -0.00001 -0.00029 -0.00072 -0.00100 -3.05331 D83 -3.13881 0.00000 0.00004 0.00014 0.00017 -3.13863 D84 0.00930 -0.00000 0.00006 -0.00003 0.00003 0.00934 D85 0.00297 -0.00000 0.00004 -0.00007 -0.00003 0.00294 D86 -3.13211 -0.00001 0.00006 -0.00023 -0.00017 -3.13228 D87 3.13905 -0.00000 -0.00004 -0.00009 -0.00013 3.13892 D88 -0.00118 -0.00000 -0.00005 -0.00009 -0.00013 -0.00131 D89 -0.00272 0.00000 -0.00004 0.00011 0.00007 -0.00265 D90 3.14024 0.00000 -0.00005 0.00011 0.00006 3.14030 D91 -0.00105 0.00000 -0.00000 0.00001 0.00001 -0.00104 D92 -3.14058 -0.00000 0.00000 -0.00008 -0.00008 -3.14066 D93 3.13417 0.00001 -0.00003 0.00018 0.00015 3.13432 D94 -0.00536 0.00000 -0.00002 0.00008 0.00006 -0.00530 D95 -0.00114 -0.00000 -0.00003 -0.00001 -0.00004 -0.00118 D96 3.14119 -0.00000 -0.00003 -0.00013 -0.00015 3.14104 D97 3.13839 0.00000 -0.00004 0.00009 0.00005 3.13844 D98 -0.00246 -0.00000 -0.00003 -0.00003 -0.00006 -0.00252 D99 0.00139 0.00000 0.00003 0.00005 0.00008 0.00147 D100 -3.14109 0.00000 0.00002 -0.00001 0.00002 -3.14107 D101 -3.14095 0.00000 0.00002 0.00017 0.00019 -3.14075 D102 -0.00024 0.00000 0.00002 0.00011 0.00013 -0.00011 D103 0.00056 -0.00000 0.00001 -0.00010 -0.00009 0.00046 D104 3.14077 -0.00000 0.00002 -0.00010 -0.00009 3.14068 D105 -3.14015 -0.00000 0.00002 -0.00005 -0.00003 -3.14018 D106 0.00006 -0.00000 0.00002 -0.00005 -0.00002 0.00004 Item Value Threshold Converged? Maximum Force 0.000626 0.000002 NO RMS Force 0.000136 0.000001 NO Maximum Displacement 0.024017 0.000006 NO RMS Displacement 0.005838 0.000004 NO Predicted change in Energy=-9.372740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191964 5.356285 7.722507 2 9 0 -0.339894 7.432435 1.456247 3 9 0 2.953784 10.149768 4.821262 4 8 0 2.718288 5.925509 5.043869 5 1 0 1.772382 5.736553 4.979787 6 7 0 5.154924 6.082684 1.634007 7 7 0 4.908225 8.143928 2.530016 8 7 0 4.742999 7.192309 3.473924 9 7 0 1.879251 7.727567 8.746562 10 7 0 -0.098379 9.144992 15.946338 11 6 0 5.154756 7.428298 1.448644 12 6 0 4.888365 5.973375 2.922247 13 6 0 4.410270 7.541431 4.831058 14 6 0 2.908804 7.315682 5.134685 15 6 0 2.014493 8.098133 4.121146 16 6 0 1.195896 7.398181 3.229522 17 6 0 0.442082 8.116216 2.313812 18 6 0 0.429978 9.511746 2.298983 19 6 0 1.267273 10.205452 3.157782 20 6 0 2.049543 9.489880 4.024973 21 6 0 2.557214 7.841038 6.470571 22 6 0 2.199879 7.120996 7.593159 23 6 0 1.762773 5.504556 9.341161 24 6 0 1.640139 6.851401 9.726089 25 6 0 1.270220 7.321053 11.069535 26 6 0 1.102489 6.430218 12.137557 27 6 0 0.750221 6.895222 13.394334 28 6 0 0.561525 8.268136 13.598425 29 6 0 0.729414 9.168299 12.537301 30 6 0 1.081177 8.693052 11.285381 31 6 0 0.197328 8.751926 14.893564 32 1 0 5.346530 7.895789 0.492102 33 1 0 4.792666 5.060055 3.491329 34 1 0 1.168619 6.315562 3.190144 35 1 0 -0.280697 10.010252 1.639223 36 1 0 2.573420 8.918985 6.596046 37 1 0 1.609270 4.622330 9.948197 38 1 0 1.250688 5.364475 12.001541 39 1 0 0.622445 6.201630 14.217998 40 1 0 0.582940 10.230632 12.699208 41 1 0 1.212693 9.380801 10.457675 42 1 0 4.668062 8.588401 4.975316 43 1 0 4.990983 6.920766 5.517769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.070129 0.000000 3 F 5.654650 5.436500 0.000000 4 O 2.788572 4.949176 4.236670 0.000000 5 H 2.800566 4.444441 4.571357 0.966721 0.000000 6 N 6.810038 5.660958 5.616474 4.193931 4.770287 7 N 6.489298 5.403883 3.618430 4.004580 4.650843 8 N 5.284810 5.473982 3.709875 2.858139 3.634751 9 N 2.601818 7.626297 4.735996 4.202539 4.261943 10 N 9.339772 14.592941 11.579835 11.711639 11.635396 11 C 7.241045 5.494656 4.860578 4.595693 5.174111 12 C 5.540205 5.622518 4.979068 3.035260 3.741511 13 C 4.249262 5.827975 2.987452 2.349319 3.199713 14 C 3.324142 4.909030 2.851719 1.406103 1.951691 15 C 4.529794 3.617731 2.362548 2.463137 2.524469 16 C 5.034720 2.346131 3.632497 2.788960 2.481284 17 C 6.319279 1.347019 4.090390 4.175348 3.813124 18 C 7.055995 2.372012 3.624715 5.062792 4.820875 19 C 6.723555 3.628751 2.369512 4.897008 4.852412 20 C 5.547851 4.067044 1.373746 3.766977 3.882777 21 C 2.806198 5.805483 2.864912 2.393882 2.695785 22 C 1.769462 6.648995 4.174356 2.863008 2.988169 23 C 1.681139 8.385094 6.589840 4.422321 4.367551 24 C 2.560121 8.523404 6.054933 4.893145 4.877270 25 C 3.989050 9.747830 7.062360 6.352409 6.312515 26 C 4.672574 10.824754 8.413710 7.292869 7.222437 27 C 6.051162 11.999786 9.431083 8.633880 8.555228 28 C 6.757486 12.204239 9.289889 9.127977 9.063996 29 C 6.312903 11.267050 8.090017 8.403739 8.365446 30 C 5.006189 10.011018 6.885748 7.021104 6.998512 31 C 8.181259 13.512630 10.535809 10.552742 10.481233 32 H 8.287287 5.786163 5.435740 5.613220 6.129939 33 H 4.975366 6.009403 5.572736 2.731746 3.434425 34 H 4.744445 2.555273 4.533045 2.447429 1.975500 35 H 8.048590 2.584981 4.539460 6.104970 5.799914 36 H 3.755962 6.092189 2.193026 3.375077 3.658119 37 H 2.414937 9.154734 7.658052 5.194288 5.094429 38 H 4.381346 10.863224 8.795224 7.132867 7.050931 39 H 6.735681 12.857032 10.455696 9.414534 9.321116 40 H 7.149529 11.622638 8.227361 9.038695 9.011159 41 H 4.963551 9.339827 5.949106 6.596602 6.603110 42 H 4.911690 6.228942 2.323865 3.301108 4.064237 43 H 3.891398 6.721311 3.880948 2.525918 3.471481 6 7 8 9 10 6 N 0.000000 7 N 2.261066 0.000000 8 N 2.187749 1.350497 0.000000 9 N 8.001506 6.927732 6.023974 0.000000 10 N 15.550489 14.354995 13.520836 7.599795 0.000000 11 C 1.358321 1.319951 2.080143 8.004879 15.515333 12 C 1.320062 2.205797 1.345837 6.786354 14.302227 13 C 3.592156 2.430175 1.440280 4.666035 12.101602 14 C 4.338211 3.386439 2.477421 3.778265 11.370196 15 C 4.484440 3.302647 2.946889 4.642207 12.057997 16 C 4.466554 3.850563 3.561468 5.568949 12.901313 17 C 5.177670 4.471459 4.549434 6.602785 13.681967 18 C 5.875864 4.688176 5.036112 6.845068 13.662502 19 C 5.867958 4.230898 4.610818 6.144013 12.904912 20 C 5.193177 3.495503 3.582903 5.042633 12.118228 21 C 5.764742 4.598582 3.765421 2.377529 9.926864 22 C 6.732152 5.832404 4.841553 1.342039 8.896861 23 C 8.440446 7.953102 6.793726 2.304104 7.768206 24 C 8.855869 8.008400 6.988098 1.335783 6.853794 25 C 10.278797 9.318561 8.352848 2.435648 5.383587 26 C 11.263550 10.474983 9.428288 3.712859 4.828964 27 C 12.584391 11.699643 10.697900 4.854822 3.506324 28 C 13.000877 11.891968 11.006709 5.056599 2.591726 29 C 12.165031 10.893004 10.107334 4.215156 3.508178 30 C 10.796224 9.571011 8.756713 2.831022 4.829090 31 C 14.405500 13.244603 12.389661 6.454751 1.162014 32 H 2.151281 2.099233 3.122563 8.954687 16.432922 33 H 2.150964 3.232298 2.132904 6.574274 13.990577 34 H 4.285606 4.214658 3.691260 5.776896 13.127506 35 H 6.706101 5.585838 6.045201 7.771119 14.334414 36 H 6.271411 4.752328 4.175659 2.554616 9.727154 37 H 9.155875 8.849529 7.638145 3.340556 7.703779 38 H 11.101559 10.526761 9.394543 4.071140 5.627940 39 H 13.375886 12.599577 11.549698 5.817616 3.488570 40 H 12.670721 11.246105 10.566142 4.854809 3.490940 41 H 10.211556 8.833718 8.125597 2.470908 5.648002 42 H 4.204758 2.496942 2.051552 4.768731 11.974643 43 H 3.976539 3.229496 2.076664 4.556194 11.815406 11 12 13 14 15 11 C 0.000000 12 C 2.087887 0.000000 13 C 3.465224 2.516134 0.000000 14 C 4.317855 3.258117 1.548403 0.000000 15 C 4.177582 3.769761 2.560008 1.561821 0.000000 16 C 4.341083 3.969738 3.594112 2.563299 1.398222 17 C 4.840562 4.973067 4.734282 3.831827 2.395675 18 C 5.233293 5.725884 5.112365 4.359872 2.798083 19 C 5.074077 5.574788 4.446942 3.866981 2.434584 20 C 4.530997 4.651959 3.165321 2.587843 1.395506 21 C 5.668979 4.638214 2.492305 1.477906 2.424962 22 C 6.825012 5.510209 3.562555 2.566042 3.611653 23 C 8.803303 7.154828 5.612409 4.721017 5.834258 24 C 9.011184 7.590399 5.666666 4.786028 5.754118 25 C 10.376062 9.015848 6.987638 6.156902 7.031210 26 C 11.474750 9.973138 8.096984 7.286085 8.238722 27 C 12.742982 11.297727 9.335055 8.547401 9.435963 28 C 13.016154 11.745988 9.602483 8.834692 9.589517 29 C 12.065221 10.952336 8.693768 7.936036 8.580697 30 C 10.721709 9.582971 7.353053 6.562655 7.249226 31 C 14.390759 13.154413 10.975801 10.229889 10.944155 32 H 1.081803 3.132283 4.452941 5.275661 4.930859 33 H 3.148372 1.080355 2.845756 3.367106 4.164713 34 H 4.490021 3.745046 3.834534 2.794588 2.181703 35 H 6.020544 6.682943 6.187735 5.445354 3.883817 36 H 5.948209 5.247132 2.896008 2.195141 2.666708 37 H 9.627374 7.870309 6.523180 5.666819 6.797054 38 H 11.439612 9.799848 8.132523 7.328729 8.375972 39 H 13.605255 12.076595 10.210648 9.432663 10.367302 40 H 12.463136 11.499995 9.153581 8.433777 8.954331 41 H 10.025705 9.050071 6.728046 5.956151 6.514578 42 H 3.744345 3.331964 1.087848 2.177200 2.830441 43 H 4.103924 2.764926 1.092715 2.153644 3.492313 16 17 18 19 20 16 C 0.000000 17 C 1.386483 0.000000 18 C 2.433042 1.395661 0.000000 19 C 2.809095 2.399611 1.385578 0.000000 20 C 2.395133 2.720103 2.366963 1.369675 0.000000 21 C 3.543120 4.672061 4.971775 4.269540 2.992885 22 C 4.486216 5.652594 6.072605 5.482353 4.285576 23 C 6.423340 7.612400 8.211345 7.783195 6.650331 24 C 6.534654 7.614260 7.981468 7.384535 6.295388 25 C 7.840745 8.830673 9.078972 8.421141 7.411951 26 C 8.960957 9.989229 10.331777 9.742480 8.721953 27 C 10.187001 11.151849 11.404190 10.770885 9.808436 28 C 10.424653 11.286268 11.368433 10.642289 9.765134 29 C 9.486078 10.281497 10.248453 9.452003 8.620086 30 C 8.160068 9.012782 9.047081 8.269212 7.367917 31 C 11.784720 12.598182 12.619624 11.873757 11.049957 32 H 4.996883 5.236490 5.481662 5.392655 5.088460 33 H 4.297922 5.445572 6.346046 6.246180 5.237638 34 H 1.083678 2.130298 3.399317 3.891276 3.398421 35 H 3.395923 2.136552 1.090344 2.177231 3.375294 36 H 3.942576 4.850214 4.838436 3.896496 2.685291 37 H 7.281265 8.476639 9.154649 8.797611 7.679289 38 H 9.004847 10.103366 10.583621 10.082034 9.015695 39 H 11.068296 12.058516 12.371614 11.780271 10.804951 40 H 9.903204 10.599389 10.426163 9.565969 8.828476 41 H 7.495149 8.277411 8.197198 7.346528 6.487825 42 H 4.064524 5.016520 5.096732 4.181345 2.927876 43 H 4.457206 5.690954 6.154392 5.497702 4.181012 21 22 23 24 25 21 C 0.000000 22 C 1.380707 0.000000 23 C 3.785574 2.420630 0.000000 24 C 3.524033 2.221572 1.406130 0.000000 25 C 4.803875 3.604092 2.555298 1.470463 0.000000 26 C 6.018419 4.725780 3.018717 2.506320 1.400854 27 C 7.217914 5.983821 4.403115 3.774903 2.420004 28 C 7.414277 6.329562 5.215810 4.262104 2.791863 29 C 6.473615 5.549618 4.970529 3.755044 2.420563 30 C 5.107545 4.165977 3.796192 2.476996 1.401680 31 C 8.794634 7.743775 6.620061 5.691792 4.221574 32 H 6.597375 7.805557 9.842111 10.004728 11.350274 33 H 4.648332 5.272099 6.602905 7.212460 8.657306 34 H 3.875109 4.593338 6.232636 6.574802 7.943937 35 H 6.008423 7.067561 9.154065 8.891870 9.928138 36 H 1.085347 2.089625 4.455461 3.865629 4.925832 37 H 4.832449 3.484014 1.081841 2.240322 2.942016 38 H 6.199355 4.839438 2.712835 2.745961 2.167305 39 H 8.151909 6.871828 5.056659 4.651360 3.403754 40 H 6.957287 6.193227 5.916442 4.623452 3.404972 41 H 4.480581 3.779776 4.071175 2.667544 2.149474 42 H 2.692586 3.885654 6.083700 5.895365 7.091616 43 H 2.770914 3.483905 5.200511 5.379863 6.695253 26 27 28 29 30 26 C 0.000000 27 C 1.385572 0.000000 28 C 2.409299 1.400769 0.000000 29 C 2.792145 2.429366 1.401593 0.000000 30 C 2.418073 2.790950 2.408477 1.384522 0.000000 31 C 3.715538 2.449639 1.429712 2.451215 3.715324 32 H 12.481041 13.732981 13.957457 12.962402 11.632873 33 H 9.500105 10.852589 11.416993 10.733932 9.365952 34 H 8.948391 10.229200 10.607234 9.782656 8.437593 35 H 11.177874 12.204459 12.114735 10.977127 9.830467 36 H 6.250275 7.323687 7.314686 6.225835 4.926225 37 H 2.884194 4.216617 5.264393 5.305039 4.317142 38 H 1.084560 2.129208 3.384706 3.876576 3.408965 39 H 2.147308 1.084352 2.158247 3.411350 3.875288 40 H 3.876665 3.411179 2.158805 1.084536 2.147393 41 H 3.397070 3.875041 3.395048 2.145591 1.084155 42 H 8.286662 9.439078 9.556371 8.545926 7.259037 43 H 7.693023 8.945668 9.313029 8.513883 7.189779 31 32 33 34 35 31 C 0.000000 32 H 15.318268 0.000000 33 H 12.835809 4.164555 0.000000 34 H 11.993719 5.218380 3.847171 0.000000 35 H 13.322516 6.119847 7.326238 4.261058 0.000000 36 H 8.632643 6.781976 5.427307 4.511258 5.822967 37 H 6.595740 10.681778 7.212264 6.980866 10.081703 38 H 4.576919 12.476002 9.222905 8.862957 11.458883 39 H 2.672287 14.614628 11.565265 11.041958 13.173718 40 H 2.674036 13.310023 11.368451 10.300150 11.095842 41 H 4.593861 10.890661 8.945112 7.887626 8.966132 42 H 10.880526 4.586854 3.829748 4.538583 6.135258 43 H 10.688208 5.131707 2.758267 4.516035 7.237310 36 37 38 39 40 36 H 0.000000 37 H 5.534234 0.000000 38 H 6.603297 2.212595 0.000000 39 H 8.323729 4.658241 2.451163 0.000000 40 H 6.552176 6.330439 4.961059 4.305942 0.000000 41 H 4.120319 4.802070 4.303003 4.959389 2.478562 42 H 2.669003 7.058008 8.452217 10.367780 8.890650 43 H 3.316651 6.028887 7.645334 9.761929 9.053127 41 42 43 41 H 0.000000 42 H 6.528686 0.000000 43 H 6.688043 1.783127 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): 0.3170825 0.0584949 0.0553405 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 2805.5097974875 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.005423 -0.002221 0.001368 Rot= 1.000000 0.000030 0.000008 -0.000189 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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2121. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3398 2695. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2121. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1950 1832. Error on total polarization charges = 0.01008 SCF Done: E(RPBE1PBE) = -1753.10291260 A.U. after 10 cycles NFock= 10 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 -0.000089948 0.000048528 0.000020164 2 9 -0.000018136 -0.000055123 0.000000450 3 9 0.000017786 -0.000061087 -0.000115057 4 8 -0.000157204 -0.000173961 0.000217201 5 1 0.000148954 0.000012782 0.000001363 6 7 0.000193602 -0.000098913 -0.000041432 7 7 0.000234318 0.000054855 0.000047918 8 7 -0.000028061 -0.000022749 -0.000114560 9 7 -0.000005580 0.000009774 -0.000113432 10 7 -0.000037673 0.000038243 0.000055203 11 6 -0.000289907 0.000019059 0.000045716 12 6 -0.000065208 0.000025771 -0.000012295 13 6 -0.000089594 0.000018646 0.000022614 14 6 -0.000094090 0.000213190 -0.000031825 15 6 -0.000007269 -0.000081023 0.000027769 16 6 0.000063457 0.000104352 -0.000013239 17 6 -0.000013933 -0.000026254 -0.000087637 18 6 0.000003724 0.000058587 0.000030299 19 6 0.000033665 0.000001442 0.000081805 20 6 -0.000004014 0.000095143 -0.000007214 21 6 0.000060919 -0.000174119 -0.000002141 22 6 0.000060138 -0.000009762 -0.000015845 23 6 0.000069589 0.000040338 -0.000098038 24 6 -0.000038421 -0.000074916 0.000110668 25 6 -0.000010381 0.000038975 0.000018842 26 6 0.000014780 -0.000062211 -0.000042249 27 6 -0.000022150 -0.000008073 0.000100509 28 6 -0.000018015 -0.000004399 -0.000006478 29 6 -0.000013680 0.000078188 0.000012250 30 6 0.000027835 -0.000025510 -0.000013386 31 6 0.000077723 -0.000070915 -0.000081661 32 1 -0.000005257 -0.000011820 0.000014377 33 1 0.000008953 0.000039384 0.000011527 34 1 -0.000013720 0.000025171 0.000008778 35 1 -0.000007300 -0.000023998 0.000003831 36 1 -0.000021102 -0.000011873 -0.000006970 37 1 0.000013764 -0.000007038 -0.000015779 38 1 -0.000012507 0.000035061 0.000017000 39 1 0.000006203 0.000005626 -0.000024139 40 1 0.000009919 -0.000021315 -0.000015151 41 1 -0.000005645 0.000003620 0.000017004 42 1 0.000041138 0.000005269 -0.000003915 43 1 -0.000017675 0.000053053 -0.000002845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289907 RMS 0.000070321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217248 RMS 0.000050568 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= -7.23D-06 DEPred=-9.37D-06 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 2.3591D-01 7.8400D-02 Trust test= 7.72D-01 RLast= 2.61D-02 DXMaxT set to 1.40D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00238 0.00781 0.01047 0.01164 0.01197 Eigenvalues --- 0.01293 0.01438 0.01571 0.01680 0.01701 Eigenvalues --- 0.01727 0.01796 0.01833 0.01987 0.02044 Eigenvalues --- 0.02078 0.02078 0.02091 0.02139 0.02147 Eigenvalues --- 0.02158 0.02181 0.02181 0.02207 0.02212 Eigenvalues --- 0.02215 0.02236 0.02255 0.02291 0.02325 Eigenvalues --- 0.02363 0.02452 0.02510 0.02525 0.03022 Eigenvalues --- 0.03626 0.04543 0.05499 0.06785 0.07243 Eigenvalues --- 0.07873 0.08454 0.09387 0.11416 0.12842 Eigenvalues --- 0.15851 0.15988 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16017 0.16052 Eigenvalues --- 0.16099 0.17508 0.20607 0.22011 0.22067 Eigenvalues --- 0.22561 0.22978 0.23472 0.23561 0.23678 Eigenvalues --- 0.23784 0.24017 0.24542 0.24839 0.24982 Eigenvalues --- 0.24998 0.25002 0.25191 0.25692 0.25849 Eigenvalues --- 0.26307 0.27847 0.28262 0.31972 0.34086 Eigenvalues --- 0.34363 0.34536 0.34953 0.35102 0.35304 Eigenvalues --- 0.35366 0.35380 0.35439 0.35523 0.35585 Eigenvalues --- 0.35766 0.35797 0.35877 0.36147 0.37320 Eigenvalues --- 0.39810 0.41019 0.41697 0.42016 0.42462 Eigenvalues --- 0.43390 0.43782 0.44391 0.45525 0.45589 Eigenvalues --- 0.46681 0.46729 0.46864 0.47064 0.48144 Eigenvalues --- 0.48813 0.49871 0.51627 0.52087 0.52394 Eigenvalues --- 0.53567 0.54022 0.54398 0.55857 0.57138 Eigenvalues --- 0.59713 0.63665 1.26756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-3.94863385D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95231 0.14310 -0.03582 -0.05578 -0.00380 Iteration 1 RMS(Cart)= 0.00194434 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34380 -0.00007 0.00014 -0.00012 0.00002 3.34382 R2 3.17689 -0.00009 0.00010 -0.00021 -0.00010 3.17679 R3 2.54550 0.00004 -0.00009 0.00004 -0.00005 2.54545 R4 2.59600 -0.00008 0.00014 -0.00029 -0.00015 2.59585 R5 1.82684 -0.00015 0.00009 -0.00032 -0.00023 1.82661 R6 2.65715 0.00015 0.00011 0.00041 0.00052 2.65767 R7 2.56685 0.00005 -0.00003 0.00014 0.00011 2.56697 R8 2.49456 0.00001 -0.00001 -0.00013 -0.00014 2.49442 R9 2.55207 -0.00003 0.00008 -0.00018 -0.00010 2.55197 R10 2.49435 -0.00002 -0.00000 -0.00005 -0.00005 2.49430 R11 2.54326 -0.00002 0.00003 0.00001 0.00005 2.54331 R12 2.72173 0.00005 -0.00008 0.00010 0.00001 2.72175 R13 2.53609 -0.00002 0.00000 -0.00007 -0.00007 2.53602 R14 2.52426 0.00011 -0.00012 0.00031 0.00019 2.52446 R15 2.19589 0.00007 -0.00002 0.00007 0.00005 2.19594 R16 2.04431 -0.00002 0.00003 -0.00011 -0.00008 2.04424 R17 2.04158 -0.00003 0.00003 -0.00011 -0.00008 2.04150 R18 2.92606 0.00001 -0.00001 -0.00000 -0.00001 2.92605 R19 2.05573 0.00002 0.00003 -0.00005 -0.00002 2.05572 R20 2.06493 -0.00004 0.00003 -0.00014 -0.00011 2.06482 R21 2.95141 0.00003 -0.00037 0.00030 -0.00006 2.95135 R22 2.79284 -0.00015 0.00012 -0.00028 -0.00015 2.79268 R23 2.64226 -0.00005 0.00003 -0.00016 -0.00012 2.64213 R24 2.63713 0.00003 -0.00007 0.00017 0.00011 2.63723 R25 2.62007 0.00000 0.00003 -0.00002 0.00001 2.62009 R26 2.04786 -0.00002 0.00003 -0.00007 -0.00004 2.04781 R27 2.63742 0.00004 -0.00003 0.00023 0.00020 2.63762 R28 2.61836 0.00004 -0.00004 -0.00001 -0.00005 2.61831 R29 2.06045 -0.00001 0.00001 -0.00005 -0.00004 2.06041 R30 2.58831 -0.00005 -0.00004 -0.00018 -0.00021 2.58810 R31 2.60916 -0.00007 -0.00012 0.00005 -0.00007 2.60908 R32 2.05101 -0.00001 0.00001 -0.00001 -0.00000 2.05101 R33 2.65720 -0.00001 0.00003 -0.00012 -0.00009 2.65711 R34 2.04438 -0.00001 0.00000 -0.00003 -0.00002 2.04436 R35 2.77877 0.00003 -0.00002 0.00015 0.00013 2.77890 R36 2.64723 0.00003 -0.00003 0.00010 0.00007 2.64730 R37 2.64879 -0.00001 0.00001 0.00004 0.00005 2.64884 R38 2.61835 0.00004 -0.00003 0.00004 0.00002 2.61837 R39 2.04952 -0.00004 0.00004 -0.00014 -0.00010 2.04942 R40 2.64707 -0.00000 -0.00000 0.00004 0.00003 2.64710 R41 2.04913 -0.00002 0.00002 -0.00008 -0.00005 2.04908 R42 2.64863 0.00003 -0.00001 0.00008 0.00007 2.64869 R43 2.70176 -0.00005 0.00002 -0.00016 -0.00014 2.70163 R44 2.61637 0.00001 -0.00001 -0.00003 -0.00005 2.61632 R45 2.04948 -0.00002 0.00003 -0.00008 -0.00005 2.04943 R46 2.04876 -0.00001 0.00001 -0.00005 -0.00004 2.04872 A1 1.55436 0.00001 -0.00010 0.00009 -0.00001 1.55435 A2 1.90721 0.00003 -0.00022 0.00038 0.00016 1.90737 A3 1.78767 -0.00009 0.00025 -0.00067 -0.00043 1.78725 A4 1.78587 -0.00005 0.00027 -0.00070 -0.00043 1.78544 A5 1.91610 0.00003 -0.00016 0.00035 0.00019 1.91629 A6 2.11302 -0.00001 0.00004 -0.00021 -0.00017 2.11285 A7 2.25331 -0.00003 0.00013 -0.00013 -0.00000 2.25330 A8 1.95685 -0.00001 -0.00006 0.00012 0.00006 1.95690 A9 2.01011 0.00007 -0.00031 0.00083 0.00052 2.01063 A10 2.15165 -0.00004 0.00015 -0.00042 -0.00027 2.15138 A11 2.12141 -0.00003 0.00016 -0.00043 -0.00027 2.12114 A12 1.92500 0.00003 -0.00005 0.00020 0.00015 1.92515 A13 2.21673 0.00001 0.00001 0.00004 0.00005 2.21678 A14 2.14145 -0.00005 0.00004 -0.00023 -0.00019 2.14126 A15 1.95351 0.00005 0.00000 0.00011 0.00011 1.95362 A16 1.87916 -0.00003 0.00003 -0.00005 -0.00002 1.87914 A17 1.90891 0.00000 0.00002 0.00004 0.00006 1.90898 A18 1.92208 0.00002 -0.00007 0.00025 0.00018 1.92226 A19 1.88524 -0.00002 -0.00008 -0.00001 -0.00009 1.88514 A20 1.91493 -0.00001 0.00011 -0.00035 -0.00024 1.91469 A21 1.83679 0.00008 0.00007 -0.00001 0.00006 1.83684 A22 1.95607 0.00010 0.00007 0.00074 0.00081 1.95688 A23 1.95799 -0.00020 -0.00028 -0.00073 -0.00101 1.95698 A24 1.93366 -0.00014 0.00009 -0.00009 -0.00000 1.93366 A25 1.93489 0.00003 0.00010 -0.00022 -0.00011 1.93478 A26 1.84655 0.00012 -0.00004 0.00029 0.00025 1.84680 A27 2.09239 0.00007 0.00027 0.00026 0.00053 2.09292 A28 2.12937 -0.00003 -0.00028 -0.00013 -0.00041 2.12896 A29 2.06010 -0.00004 0.00000 -0.00014 -0.00014 2.05996 A30 2.07169 0.00007 -0.00008 0.00031 0.00023 2.07192 A31 2.13888 -0.00003 0.00013 -0.00015 -0.00003 2.13886 A32 2.07110 -0.00004 -0.00007 -0.00011 -0.00018 2.07092 A33 2.06372 -0.00003 0.00004 -0.00016 -0.00012 2.06360 A34 2.08953 0.00008 -0.00010 0.00038 0.00028 2.08980 A35 2.12889 -0.00005 0.00008 -0.00027 -0.00019 2.12869 A36 2.08150 -0.00000 -0.00002 -0.00008 -0.00010 2.08139 A37 2.05923 -0.00002 0.00004 -0.00009 -0.00005 2.05917 A38 2.14125 0.00002 -0.00001 0.00017 0.00016 2.14141 A39 2.06689 -0.00001 -0.00002 0.00019 0.00018 2.06707 A40 2.04390 -0.00004 -0.00017 0.00004 -0.00013 2.04376 A41 2.08516 0.00000 0.00013 0.00001 0.00014 2.08530 A42 2.15354 0.00003 0.00006 -0.00010 -0.00004 2.15350 A43 2.22826 -0.00022 -0.00031 0.00000 -0.00031 2.22795 A44 2.04204 0.00011 0.00011 -0.00002 0.00009 2.04213 A45 2.01287 0.00011 0.00020 0.00002 0.00023 2.01310 A46 1.96803 0.00002 0.00008 -0.00011 -0.00004 1.96800 A47 2.19038 -0.00013 -0.00017 0.00001 -0.00016 2.19022 A48 2.12339 0.00011 0.00010 0.00013 0.00023 2.12361 A49 1.95015 0.00004 0.00001 0.00012 0.00013 1.95028 A50 2.09967 -0.00004 0.00008 -0.00020 -0.00012 2.09955 A51 2.23334 -0.00000 -0.00009 0.00008 -0.00001 2.23333 A52 1.99535 -0.00006 0.00007 -0.00022 -0.00015 1.99520 A53 2.10075 0.00004 -0.00005 0.00016 0.00011 2.10086 A54 2.18703 0.00002 -0.00002 0.00006 0.00004 2.18708 A55 2.12183 -0.00001 0.00006 -0.00008 -0.00002 2.12180 A56 2.07973 0.00000 -0.00002 0.00004 0.00002 2.07975 A57 2.08163 0.00001 -0.00003 0.00004 0.00000 2.08164 A58 2.10431 -0.00000 0.00002 -0.00001 0.00001 2.10432 A59 2.10937 0.00001 -0.00003 0.00011 0.00008 2.10946 A60 2.06949 -0.00001 0.00001 -0.00010 -0.00009 2.06940 A61 2.08902 -0.00002 0.00004 -0.00012 -0.00008 2.08894 A62 2.09934 -0.00000 0.00003 -0.00006 -0.00003 2.09931 A63 2.09482 0.00002 -0.00007 0.00018 0.00011 2.09493 A64 2.09790 0.00003 -0.00008 0.00019 0.00011 2.09801 A65 2.09203 -0.00002 0.00002 -0.00010 -0.00008 2.09195 A66 2.09326 -0.00001 0.00006 -0.00009 -0.00003 2.09323 A67 2.08812 -0.00002 0.00006 -0.00014 -0.00008 2.08804 A68 2.09427 0.00002 -0.00008 0.00019 0.00011 2.09439 A69 2.10079 -0.00000 0.00002 -0.00005 -0.00003 2.10076 A70 2.10540 0.00001 -0.00001 0.00005 0.00004 2.10543 A71 2.07945 0.00001 -0.00007 0.00011 0.00005 2.07950 A72 2.09833 -0.00002 0.00007 -0.00016 -0.00008 2.09825 A73 3.14144 0.00004 0.00098 -0.00031 0.00067 3.14211 A74 3.14192 -0.00004 -0.00009 -0.00148 -0.00157 3.14035 D1 -0.00575 -0.00003 0.00018 -0.00173 -0.00156 -0.00731 D2 3.07971 -0.00000 0.00037 -0.00123 -0.00085 3.07886 D3 0.00081 0.00003 -0.00014 0.00149 0.00135 0.00216 D4 3.13489 0.00001 -0.00010 0.00072 0.00062 3.13551 D5 -2.87069 0.00002 0.00030 0.00115 0.00145 -2.86925 D6 -0.76763 -0.00004 0.00049 0.00144 0.00193 -0.76570 D7 1.30687 0.00004 0.00029 0.00182 0.00211 1.30898 D8 0.00050 0.00012 0.00039 0.00243 0.00282 0.00332 D9 3.13614 -0.00000 -0.00013 0.00009 -0.00003 3.13611 D10 -0.00422 -0.00006 -0.00015 -0.00126 -0.00140 -0.00563 D11 3.13819 -0.00003 -0.00026 -0.00034 -0.00061 3.13758 D12 -0.00577 0.00008 0.00033 0.00157 0.00190 -0.00388 D13 -3.10927 0.00006 0.00028 0.00125 0.00153 -3.10774 D14 0.00328 -0.00013 -0.00045 -0.00252 -0.00297 0.00031 D15 -3.13248 -0.00000 0.00005 -0.00022 -0.00017 -3.13265 D16 0.00662 -0.00001 -0.00012 -0.00018 -0.00029 0.00632 D17 -3.13575 -0.00004 -0.00001 -0.00104 -0.00105 -3.13680 D18 3.10616 0.00001 -0.00007 0.00018 0.00011 3.10626 D19 -0.03621 -0.00002 0.00004 -0.00069 -0.00065 -0.03686 D20 1.78089 0.00002 -0.00001 0.00050 0.00049 1.78138 D21 -0.33387 -0.00001 0.00006 0.00016 0.00022 -0.33365 D22 -2.41370 0.00002 -0.00010 0.00059 0.00049 -2.41322 D23 -1.31451 0.00000 -0.00006 0.00010 0.00005 -1.31446 D24 2.85392 -0.00003 0.00001 -0.00024 -0.00023 2.85369 D25 0.77409 0.00000 -0.00015 0.00019 0.00004 0.77413 D26 0.00928 0.00003 -0.00016 0.00148 0.00132 0.01060 D27 -3.07863 0.00001 -0.00034 0.00100 0.00066 -3.07797 D28 -0.00880 -0.00001 0.00005 -0.00034 -0.00028 -0.00908 D29 -3.13999 -0.00001 0.00007 -0.00070 -0.00063 -3.14061 D30 1.14784 0.00009 -0.00053 0.00062 0.00009 1.14792 D31 -0.96991 -0.00001 -0.00070 -0.00022 -0.00092 -0.97083 D32 -3.01461 -0.00009 -0.00077 -0.00039 -0.00116 -3.01577 D33 -3.04559 0.00009 -0.00055 0.00079 0.00025 -3.04534 D34 1.11985 -0.00000 -0.00072 -0.00004 -0.00076 1.11909 D35 -0.92485 -0.00009 -0.00079 -0.00021 -0.00100 -0.92585 D36 -0.95460 0.00008 -0.00050 0.00050 0.00000 -0.95459 D37 -3.07234 -0.00002 -0.00068 -0.00033 -0.00101 -3.07335 D38 1.16614 -0.00010 -0.00074 -0.00050 -0.00124 1.16490 D39 -0.04386 -0.00004 -0.00054 0.00005 -0.00048 -0.04434 D40 -3.12911 -0.00001 -0.00042 0.00037 -0.00005 -3.12916 D41 2.00200 0.00004 -0.00035 0.00045 0.00010 2.00210 D42 -1.08325 0.00006 -0.00023 0.00076 0.00053 -1.08272 D43 -2.18297 0.00008 -0.00021 0.00032 0.00011 -2.18286 D44 1.01496 0.00010 -0.00008 0.00063 0.00055 1.01551 D45 0.10515 -0.00005 -0.00048 -0.00063 -0.00111 0.10405 D46 -3.03090 -0.00004 -0.00024 -0.00071 -0.00096 -3.03186 D47 -1.94273 -0.00004 -0.00045 -0.00000 -0.00046 -1.94319 D48 1.20440 -0.00003 -0.00022 -0.00009 -0.00030 1.20409 D49 2.24304 0.00003 -0.00059 0.00005 -0.00054 2.24250 D50 -0.89301 0.00004 -0.00035 -0.00004 -0.00039 -0.89341 D51 -3.10864 -0.00001 0.00013 -0.00038 -0.00025 -3.10889 D52 -0.02686 0.00001 -0.00038 0.00055 0.00017 -0.02669 D53 -0.02117 -0.00003 -0.00000 -0.00068 -0.00068 -0.02185 D54 3.06060 -0.00001 -0.00050 0.00024 -0.00026 3.06035 D55 0.05060 0.00007 -0.00070 0.00221 0.00151 0.05211 D56 -3.12814 0.00002 -0.00020 0.00071 0.00051 -3.12763 D57 -3.03564 0.00009 -0.00059 0.00250 0.00191 -3.03373 D58 0.06879 0.00004 -0.00009 0.00101 0.00091 0.06971 D59 3.13779 0.00002 -0.00012 0.00085 0.00073 3.13851 D60 -0.05322 -0.00000 0.00017 -0.00029 -0.00012 -0.05334 D61 0.05366 -0.00000 0.00035 -0.00004 0.00032 0.05397 D62 -3.13735 -0.00002 0.00065 -0.00118 -0.00053 -3.13788 D63 -3.10845 0.00000 0.00005 -0.00018 -0.00013 -3.10858 D64 0.08463 -0.00001 -0.00000 -0.00026 -0.00027 0.08437 D65 0.08327 0.00003 -0.00025 0.00099 0.00074 0.08401 D66 -3.00683 0.00001 -0.00031 0.00091 0.00060 -3.00623 D67 -0.03620 -0.00002 0.00016 -0.00069 -0.00054 -0.03673 D68 3.05137 -0.00001 0.00022 -0.00061 -0.00040 3.05098 D69 3.06405 -0.00007 0.00052 -0.00184 -0.00132 3.06273 D70 -0.03955 -0.00001 0.00001 -0.00031 -0.00030 -0.03985 D71 0.08202 -0.00005 -0.00035 -0.00085 -0.00120 0.08082 D72 -3.12038 -0.00002 -0.00014 -0.00030 -0.00044 -3.12083 D73 -3.06503 -0.00005 -0.00059 -0.00076 -0.00135 -3.06638 D74 0.01575 -0.00003 -0.00037 -0.00022 -0.00059 0.01516 D75 0.00434 -0.00002 0.00008 -0.00101 -0.00093 0.00341 D76 3.13493 -0.00001 0.00006 -0.00063 -0.00056 3.13437 D77 -3.12903 -0.00000 0.00004 -0.00017 -0.00013 -3.12916 D78 0.00156 0.00000 0.00002 0.00022 0.00024 0.00180 D79 -3.06495 -0.00001 -0.00024 -0.00097 -0.00121 -3.06616 D80 0.07666 -0.00001 -0.00021 -0.00105 -0.00126 0.07540 D81 0.08826 -0.00002 -0.00021 -0.00138 -0.00159 0.08667 D82 -3.05331 -0.00002 -0.00019 -0.00146 -0.00164 -3.05496 D83 -3.13863 -0.00000 0.00003 -0.00007 -0.00005 -3.13868 D84 0.00934 -0.00000 0.00004 -0.00019 -0.00015 0.00919 D85 0.00294 -0.00000 0.00000 0.00001 0.00001 0.00295 D86 -3.13228 -0.00000 0.00001 -0.00011 -0.00010 -3.13237 D87 3.13892 0.00000 -0.00003 0.00008 0.00005 3.13898 D88 -0.00131 0.00000 -0.00005 0.00012 0.00007 -0.00124 D89 -0.00265 0.00000 -0.00000 0.00000 0.00000 -0.00265 D90 3.14030 0.00000 -0.00002 0.00004 0.00002 3.14032 D91 -0.00104 -0.00000 0.00000 -0.00003 -0.00002 -0.00106 D92 -3.14066 -0.00000 0.00001 -0.00004 -0.00003 -3.14069 D93 3.13432 0.00000 -0.00001 0.00009 0.00008 3.13440 D94 -0.00530 0.00000 -0.00000 0.00008 0.00008 -0.00522 D95 -0.00118 0.00000 -0.00000 0.00004 0.00003 -0.00115 D96 3.14104 0.00000 -0.00001 0.00007 0.00007 3.14110 D97 3.13844 0.00000 -0.00001 0.00005 0.00004 3.13848 D98 -0.00252 0.00000 -0.00001 0.00008 0.00007 -0.00245 D99 0.00147 -0.00000 0.00000 -0.00002 -0.00002 0.00145 D100 -3.14107 0.00000 0.00001 0.00002 0.00003 -3.14104 D101 -3.14075 -0.00000 0.00000 -0.00006 -0.00006 -3.14081 D102 -0.00011 -0.00000 0.00001 -0.00002 -0.00001 -0.00012 D103 0.00046 0.00000 0.00000 0.00000 0.00001 0.00047 D104 3.14068 0.00000 0.00002 -0.00003 -0.00001 3.14067 D105 -3.14018 -0.00000 -0.00000 -0.00004 -0.00004 -3.14022 D106 0.00004 -0.00000 0.00002 -0.00008 -0.00006 -0.00002 Item Value Threshold Converged? Maximum Force 0.000217 0.000002 NO RMS Force 0.000051 0.000001 NO Maximum Displacement 0.007907 0.000006 NO RMS Displacement 0.001945 0.000004 NO Predicted change in Energy=-1.972062D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189220 5.357607 7.720832 2 9 0 -0.340386 7.431341 1.455698 3 9 0 2.954508 10.150083 4.818135 4 8 0 2.718733 5.926283 5.045715 5 1 0 1.773214 5.736513 4.980139 6 7 0 5.157456 6.080593 1.636808 7 7 0 4.909046 8.143271 2.530061 8 7 0 4.743498 7.192677 3.474870 9 7 0 1.877772 7.728500 8.746043 10 7 0 -0.096853 9.143434 15.947190 11 6 0 5.154593 7.426007 1.449580 12 6 0 4.890085 5.973065 2.924955 13 6 0 4.409703 7.543429 4.831329 14 6 0 2.908263 7.316996 5.134547 15 6 0 2.013888 8.098408 4.120313 16 6 0 1.195704 7.398216 3.228603 17 6 0 0.441721 8.115733 2.312614 18 6 0 0.429055 9.511364 2.297800 19 6 0 1.266545 10.205260 3.156214 20 6 0 2.049045 9.490160 4.023408 21 6 0 2.556159 7.842572 6.470120 22 6 0 2.198493 7.122391 7.592465 23 6 0 1.761927 5.505347 9.339979 24 6 0 1.639114 6.851958 9.725485 25 6 0 1.269922 7.321062 11.069398 26 6 0 1.101348 6.429582 12.136797 27 6 0 0.749857 6.894031 13.394008 28 6 0 0.562851 8.267047 13.599099 29 6 0 0.731574 9.167889 12.538639 30 6 0 1.082531 8.693144 11.286329 31 6 0 0.199562 8.750238 14.894636 32 1 0 5.346201 7.892304 0.492467 33 1 0 4.795255 5.060624 3.495514 34 1 0 1.168497 6.315606 3.189536 35 1 0 -0.282066 10.009533 1.638302 36 1 0 2.572091 8.920543 6.595433 37 1 0 1.608918 4.622854 9.946732 38 1 0 1.248153 5.363799 12.000007 39 1 0 0.621413 6.199943 14.217114 40 1 0 0.586438 10.230262 12.701318 41 1 0 1.214662 9.381393 10.459164 42 1 0 4.666869 8.590714 4.974343 43 1 0 4.990426 6.924225 5.519260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067616 0.000000 3 F 5.655011 5.436347 0.000000 4 O 2.785683 4.950922 4.236493 0.000000 5 H 2.797862 4.445384 4.571794 0.966601 0.000000 6 N 6.807972 5.664237 5.615565 4.194261 4.769627 7 N 6.488565 5.405334 3.617015 4.005124 4.650678 8 N 5.283939 5.475390 3.708247 2.858493 3.634396 9 N 2.601768 7.626117 4.738342 4.200909 4.261570 10 N 9.339785 14.594311 11.583609 11.709814 11.635311 11 C 7.238806 5.494984 4.858820 4.595081 5.172326 12 C 5.538402 5.625221 4.977757 3.035552 3.740938 13 C 4.249422 5.828447 2.985367 2.349575 3.199713 14 C 3.323417 4.909249 2.851077 1.406377 1.951949 15 C 4.528407 3.617701 2.362433 2.464001 2.525029 16 C 5.033020 2.346031 3.632187 2.790717 2.482469 17 C 6.317423 1.346992 4.090271 4.177117 3.814348 18 C 7.054159 2.372271 3.624632 5.064234 4.821951 19 C 6.722114 3.628858 2.369440 4.897827 4.853156 20 C 5.546944 4.067093 1.373664 3.767600 3.883463 21 C 2.806061 5.805473 2.865718 2.393225 2.696021 22 C 1.769471 6.648403 4.175570 2.861339 2.987602 23 C 1.681084 8.383976 6.591122 4.419657 4.365978 24 C 2.560143 8.523114 6.057224 4.891084 4.876526 25 C 3.989130 9.748255 7.065371 6.350529 6.312144 26 C 4.672616 10.824417 8.416599 7.290589 7.221461 27 C 6.051222 12.000025 9.434403 8.631744 8.554549 28 C 6.757509 12.205590 9.293609 9.126192 9.063942 29 C 6.313022 11.269262 8.093967 8.402423 8.366019 30 C 5.006330 10.012899 6.889448 7.019825 6.999053 31 C 8.181207 13.514292 10.539694 10.550933 10.481229 32 H 8.284955 5.785980 5.434075 5.612565 6.128039 33 H 4.973221 6.012982 5.571380 2.732111 3.434191 34 H 4.742603 2.554954 4.532702 2.449531 1.976686 35 H 8.046418 2.585308 4.539438 6.106405 5.800926 36 H 3.756012 6.092382 2.194721 3.374718 3.658610 37 H 2.414796 9.153417 7.659202 5.191395 5.092570 38 H 4.381436 10.861890 8.797696 7.130300 7.049337 39 H 6.735669 12.856716 10.458860 9.412131 9.320039 40 H 7.149610 11.625702 8.231571 9.037653 9.012149 41 H 4.963778 9.342552 5.953079 6.595866 6.604306 42 H 4.912731 6.228773 2.321253 3.301442 4.064447 43 H 3.892039 6.722147 3.878492 2.526009 3.471565 6 7 8 9 10 6 N 0.000000 7 N 2.261471 0.000000 8 N 2.187822 1.350444 0.000000 9 N 8.000822 6.928137 6.023683 0.000000 10 N 15.549141 14.355441 13.520104 7.599848 0.000000 11 C 1.358382 1.319924 2.079721 8.004213 15.514765 12 C 1.319990 2.205922 1.345863 6.785326 14.300328 13 C 3.592212 2.430018 1.440287 4.665824 12.100885 14 C 4.338403 3.386622 2.477513 3.778115 11.370130 15 C 4.485687 3.303460 2.947493 4.642493 12.059118 16 C 4.468268 3.851231 3.562266 5.569241 12.902672 17 C 5.180411 4.472698 4.550622 6.603120 13.683855 18 C 5.879190 4.689983 5.037481 6.845233 13.664472 19 C 5.870320 4.232219 4.611551 6.144439 12.907184 20 C 5.194537 3.496254 3.583210 5.043418 12.120300 21 C 5.764740 4.598974 3.765413 2.377614 9.927012 22 C 6.731319 5.832428 4.841134 1.342004 8.896891 23 C 8.437972 7.952231 6.792374 2.304038 7.768268 24 C 8.854402 8.008374 6.987380 1.335885 6.853762 25 C 10.277423 9.318772 8.352189 2.435870 5.383491 26 C 11.261597 10.474954 9.427436 3.713116 4.829055 27 C 12.582542 11.699777 10.697086 4.855112 3.506489 28 C 12.999514 11.892364 11.006002 5.056797 2.591679 29 C 12.164281 10.893701 10.106874 4.215375 3.507864 30 C 10.795541 9.571667 8.756311 2.831254 4.828802 31 C 14.404087 13.245012 12.388882 6.454884 1.162039 32 H 2.151147 2.099018 3.122091 8.954236 16.432912 33 H 2.150887 3.232300 2.132782 6.572468 13.987362 34 H 4.286955 4.215088 3.692059 5.777033 13.128421 35 H 6.710064 5.588006 6.046813 7.770971 14.336272 36 H 6.271952 4.753184 4.175936 2.555028 9.727708 37 H 9.152702 8.848230 7.636398 3.340505 7.703947 38 H 11.099205 10.526513 9.393625 4.071427 5.628049 39 H 13.373632 12.599505 11.548719 5.817864 3.489012 40 H 12.670333 11.246997 10.565766 4.854952 3.490525 41 H 10.211507 8.834709 8.125486 2.471144 5.647577 42 H 4.204821 2.496671 2.051535 4.769507 11.975054 43 H 3.976562 3.229242 2.076672 4.554954 11.813002 11 12 13 14 15 11 C 0.000000 12 C 2.087519 0.000000 13 C 3.464805 2.516162 0.000000 14 C 4.317043 3.258230 1.548398 0.000000 15 C 4.177195 3.770738 2.559976 1.561788 0.000000 16 C 4.340334 3.971361 3.594386 2.563607 1.398157 17 C 4.840631 4.975331 4.734590 3.832116 2.395785 18 C 5.234395 5.728321 5.112445 4.359915 2.798159 19 C 5.074816 5.576288 4.446437 3.866667 2.434509 20 C 4.530975 4.652747 3.164681 2.587572 1.395564 21 C 5.668439 4.637937 2.492137 1.477824 2.425098 22 C 6.823909 5.509198 3.562386 2.565737 3.611444 23 C 8.800995 7.152388 5.611810 4.720362 5.833726 24 C 9.009923 7.588706 5.666309 4.785782 5.754306 25 C 10.375093 9.014134 6.987214 6.156836 7.031894 26 C 11.473371 9.971006 8.096649 7.285873 8.239036 27 C 12.741823 11.295607 9.334648 8.547299 9.436616 28 C 13.015461 11.744132 9.601858 8.834715 9.590689 29 C 12.065010 10.950937 8.693108 7.936268 8.582326 30 C 10.721425 9.581695 7.352479 6.562889 7.250719 31 C 14.390116 13.152450 10.975054 10.229886 10.945442 32 H 1.081763 3.131855 4.452467 5.274791 4.930319 33 H 3.148016 1.080315 2.845589 3.367252 4.165874 34 H 4.488808 3.746672 3.835160 2.795109 2.181608 35 H 6.022249 6.685782 6.187874 5.445336 3.883836 36 H 5.948340 5.247202 2.895742 2.195122 2.667155 37 H 9.624503 7.867304 6.522384 5.666023 6.796369 38 H 11.437853 9.797522 8.132412 7.328403 8.375800 39 H 13.603782 12.074183 10.210243 9.432419 10.367669 40 H 12.463286 11.498799 9.152768 8.434098 8.956342 41 H 10.025926 9.049295 6.727476 5.956641 6.516583 42 H 3.744111 3.331951 1.087839 2.177319 2.830201 43 H 4.103782 2.764993 1.092657 2.153526 3.492211 16 17 18 19 20 16 C 0.000000 17 C 1.386490 0.000000 18 C 2.433010 1.395768 0.000000 19 C 2.808871 2.399608 1.385552 0.000000 20 C 2.395023 2.720175 2.366968 1.369562 0.000000 21 C 3.543406 4.672292 4.971688 4.269353 2.993010 22 C 4.486085 5.652415 6.072197 5.482056 4.285654 23 C 6.422809 7.611892 8.210785 7.782900 6.650346 24 C 6.534867 7.614560 7.981678 7.385036 6.296176 25 C 7.841525 8.831686 9.079945 8.422416 7.413366 26 C 8.961198 9.989633 10.332241 9.743403 8.723093 27 C 10.187661 11.152793 11.405226 10.772355 9.809991 28 C 10.426051 11.288148 11.370381 10.644515 9.767223 29 C 9.488094 10.284095 10.251061 9.454746 8.622572 30 C 8.161899 9.015076 9.049319 8.271586 7.370171 31 C 11.786288 12.600337 12.621895 11.876283 11.052225 32 H 4.995717 5.236103 5.482600 5.393413 5.088410 33 H 4.300273 5.448504 6.348803 6.247736 5.238428 34 H 1.083656 2.130177 3.399241 3.891033 3.398308 35 H 3.395856 2.136596 1.090322 2.177283 3.375286 36 H 3.943028 4.850642 4.838525 3.896560 2.685769 37 H 7.280565 8.475984 9.154003 8.797250 7.679202 38 H 9.004395 10.102923 10.583291 10.082300 9.016342 39 H 11.068561 12.059007 12.372250 11.781438 10.806263 40 H 9.905757 10.602705 10.429514 9.569336 8.831370 41 H 7.497624 8.280435 8.200118 7.349458 6.490531 42 H 4.064314 5.016202 5.096130 4.180258 2.926821 43 H 4.457768 5.691483 6.154445 5.496951 4.180110 21 22 23 24 25 21 C 0.000000 22 C 1.380668 0.000000 23 C 3.785435 2.420584 0.000000 24 C 3.524158 2.221669 1.406080 0.000000 25 C 4.804137 3.604272 2.555343 1.470531 0.000000 26 C 6.018658 4.725956 3.018736 2.506396 1.400890 27 C 7.218219 5.984029 4.403168 3.774998 2.420049 28 C 7.414566 6.329709 5.215829 4.262124 2.791814 29 C 6.473986 5.549825 4.970641 3.755130 2.420591 30 C 5.107928 4.166206 3.796303 2.477093 1.401708 31 C 8.794877 7.743856 6.620009 5.691739 4.221453 32 H 6.596904 7.804537 9.839870 10.003670 11.349617 33 H 4.647695 5.270585 6.599745 7.209899 8.654552 34 H 3.875495 4.593209 6.231903 6.574783 7.944397 35 H 6.008136 7.066881 9.153219 8.891778 9.928852 36 H 1.085346 2.089736 4.455610 3.866098 4.926494 37 H 4.832254 3.483943 1.081829 2.240261 2.942044 38 H 6.199585 4.839651 2.712886 2.746074 2.167346 39 H 8.152141 6.871978 5.056648 4.651406 3.403762 40 H 6.957636 6.193381 5.916519 4.623489 3.404961 41 H 4.481078 3.780077 4.071340 2.667675 2.149513 42 H 2.692984 3.886311 6.084156 5.896094 7.092317 43 H 2.770046 3.483151 5.199453 5.378554 6.693553 26 27 28 29 30 26 C 0.000000 27 C 1.385583 0.000000 28 C 2.409269 1.400787 0.000000 29 C 2.792228 2.429490 1.401628 0.000000 30 C 2.418132 2.791020 2.408429 1.384497 0.000000 31 C 3.715418 2.449533 1.429640 2.451161 3.715208 32 H 12.479933 13.732177 13.957243 12.962721 11.633043 33 H 9.496882 10.849277 11.413887 10.731320 9.363564 34 H 8.948238 10.229422 10.608200 9.784280 8.439084 35 H 11.178026 12.205238 12.116550 10.979670 9.832569 36 H 6.250974 7.324473 7.315424 6.226586 4.926967 37 H 2.884143 4.216628 5.264426 5.305192 4.317276 38 H 1.084508 2.129120 3.384609 3.876607 3.409004 39 H 2.147276 1.084325 2.158307 3.411469 3.875330 40 H 3.876723 3.411299 2.158884 1.084511 2.147331 41 H 3.397128 3.875090 3.394969 2.145500 1.084134 42 H 8.287592 9.439940 9.556889 8.546242 7.259418 43 H 7.691645 8.943992 9.310767 8.511376 7.187476 31 32 33 34 35 31 C 0.000000 32 H 15.318172 0.000000 33 H 12.832522 4.164161 0.000000 34 H 11.994816 5.216643 3.849931 0.000000 35 H 13.324720 6.121518 7.329401 4.260934 0.000000 36 H 8.633346 6.782267 5.426871 4.511752 5.822822 37 H 6.595706 10.678937 7.208509 6.979905 10.080780 38 H 4.576722 12.474406 9.219558 8.862092 11.458156 39 H 2.672264 14.613475 11.561649 11.041746 13.174056 40 H 2.674095 13.310801 11.366008 10.302297 11.099249 41 H 4.593712 10.891375 8.943273 7.889783 8.968966 42 H 10.880923 4.586554 3.829485 4.538751 6.134670 43 H 10.685709 5.131510 2.758015 4.517208 7.237412 36 37 38 39 40 36 H 0.000000 37 H 5.534350 0.000000 38 H 6.603988 2.212485 0.000000 39 H 8.324472 4.658170 2.451021 0.000000 40 H 6.552863 6.330580 4.961065 4.306081 0.000000 41 H 4.121094 4.802263 4.303067 4.959411 2.478406 42 H 2.669235 7.058302 8.453435 10.368719 8.890680 43 H 3.315385 6.027720 7.644581 9.760407 9.050246 41 42 43 41 H 0.000000 42 H 6.528872 0.000000 43 H 6.685561 1.782921 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): 0.3170437 0.0584913 0.0553410 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 2805.5222714681 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.001419 0.000452 -0.000437 Rot= 1.000000 -0.000004 0.000001 0.000043 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2838 2592. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3201 992. Error on total polarization charges = 0.01008 SCF Done: E(RPBE1PBE) = -1753.10291393 A.U. after 9 cycles NFock= 9 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 0.000061271 0.000031391 0.000077111 2 9 0.000000293 -0.000026613 -0.000034234 3 9 -0.000018758 -0.000005076 -0.000030442 4 8 -0.000043982 0.000003853 0.000024934 5 1 0.000020667 0.000012984 -0.000042412 6 7 -0.000132482 0.000069906 -0.000074425 7 7 -0.000133095 -0.000124864 -0.000088364 8 7 0.000050591 -0.000046281 0.000071894 9 7 0.000034270 0.000017899 -0.000006499 10 7 0.000033207 -0.000000586 0.000027467 11 6 0.000214937 0.000104050 -0.000120391 12 6 0.000000630 0.000016773 0.000144834 13 6 -0.000039675 -0.000035725 0.000037960 14 6 -0.000057172 0.000059815 0.000024630 15 6 0.000046674 -0.000073533 0.000021480 16 6 0.000032906 0.000033719 0.000018162 17 6 -0.000032770 0.000044891 0.000003108 18 6 0.000002518 -0.000042642 0.000006370 19 6 -0.000010580 0.000047036 0.000037441 20 6 0.000060808 0.000012157 -0.000036832 21 6 0.000000328 -0.000053340 -0.000021399 22 6 -0.000054530 -0.000041427 -0.000015388 23 6 -0.000044130 0.000001754 -0.000092382 24 6 0.000014236 0.000002689 0.000076311 25 6 0.000003945 0.000030492 -0.000006826 26 6 0.000004182 -0.000014695 -0.000049784 27 6 -0.000005112 0.000032359 0.000042880 28 6 0.000038098 -0.000033564 -0.000005813 29 6 -0.000008439 0.000025310 0.000034144 30 6 0.000023343 -0.000055195 -0.000030002 31 6 -0.000061621 0.000012434 -0.000029037 32 1 0.000000886 0.000000629 -0.000023898 33 1 -0.000000683 0.000008476 0.000023517 34 1 -0.000012219 -0.000010183 0.000027376 35 1 -0.000011682 -0.000006829 -0.000002812 36 1 -0.000003330 -0.000005104 0.000015055 37 1 0.000001447 -0.000012684 -0.000007531 38 1 -0.000006369 0.000003411 0.000001544 39 1 0.000004043 0.000002704 -0.000004699 40 1 0.000006145 -0.000008080 -0.000001022 41 1 0.000000091 0.000006058 -0.000000671 42 1 0.000014730 0.000003125 -0.000008116 43 1 0.000006382 0.000012504 0.000016766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214937 RMS 0.000046525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154380 RMS 0.000030156 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= -1.33D-06 DEPred=-1.97D-06 R= 6.75D-01 TightC=F SS= 1.41D+00 RLast= 9.41D-03 DXNew= 2.3591D-01 2.8230D-02 Trust test= 6.75D-01 RLast= 9.41D-03 DXMaxT set to 1.40D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00238 0.00728 0.00968 0.01166 0.01196 Eigenvalues --- 0.01281 0.01453 0.01570 0.01685 0.01725 Eigenvalues --- 0.01781 0.01796 0.01851 0.01991 0.02046 Eigenvalues --- 0.02076 0.02078 0.02083 0.02139 0.02146 Eigenvalues --- 0.02154 0.02180 0.02181 0.02208 0.02211 Eigenvalues --- 0.02215 0.02217 0.02265 0.02304 0.02331 Eigenvalues --- 0.02366 0.02465 0.02512 0.02527 0.03294 Eigenvalues --- 0.04277 0.04527 0.05481 0.06857 0.07498 Eigenvalues --- 0.07856 0.08491 0.09366 0.11532 0.12862 Eigenvalues --- 0.15887 0.15930 0.15995 0.15996 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16013 0.16054 Eigenvalues --- 0.16216 0.17624 0.20295 0.22038 0.22155 Eigenvalues --- 0.22928 0.23030 0.23410 0.23565 0.23661 Eigenvalues --- 0.23804 0.24001 0.24606 0.24870 0.24949 Eigenvalues --- 0.24998 0.25052 0.25240 0.25630 0.25867 Eigenvalues --- 0.27524 0.28003 0.30060 0.32501 0.34149 Eigenvalues --- 0.34331 0.34711 0.34947 0.35114 0.35283 Eigenvalues --- 0.35357 0.35375 0.35440 0.35526 0.35661 Eigenvalues --- 0.35795 0.35841 0.35886 0.36093 0.37382 Eigenvalues --- 0.39997 0.41020 0.41681 0.41852 0.42461 Eigenvalues --- 0.43516 0.43697 0.44409 0.45505 0.45696 Eigenvalues --- 0.46675 0.46767 0.46824 0.46905 0.48250 Eigenvalues --- 0.48845 0.49481 0.51439 0.52173 0.52733 Eigenvalues --- 0.53327 0.54016 0.54394 0.55862 0.57205 Eigenvalues --- 0.60096 0.66364 1.26688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.40689580D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98344 0.04395 0.02116 -0.01477 -0.04144 RFO-DIIS coefs: 0.00765 Iteration 1 RMS(Cart)= 0.00170697 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34382 -0.00003 0.00008 -0.00013 -0.00006 3.34376 R2 3.17679 -0.00006 0.00004 -0.00020 -0.00016 3.17663 R3 2.54545 0.00004 -0.00005 0.00007 0.00002 2.54547 R4 2.59585 -0.00003 0.00006 -0.00009 -0.00003 2.59582 R5 1.82661 -0.00002 0.00002 -0.00012 -0.00009 1.82652 R6 2.65767 -0.00001 0.00008 0.00007 0.00015 2.65782 R7 2.56697 0.00000 -0.00000 0.00004 0.00004 2.56701 R8 2.49442 0.00015 -0.00002 0.00011 0.00009 2.49451 R9 2.55197 0.00009 0.00002 0.00004 0.00006 2.55203 R10 2.49430 0.00001 -0.00001 -0.00000 -0.00001 2.49428 R11 2.54331 -0.00009 0.00002 -0.00010 -0.00007 2.54324 R12 2.72175 0.00005 -0.00005 0.00012 0.00007 2.72182 R13 2.53602 0.00000 -0.00001 0.00002 0.00000 2.53602 R14 2.52446 0.00002 -0.00005 0.00010 0.00005 2.52451 R15 2.19594 0.00002 -0.00001 0.00003 0.00002 2.19596 R16 2.04424 0.00002 0.00001 0.00001 0.00001 2.04425 R17 2.04150 0.00001 0.00001 -0.00002 -0.00001 2.04149 R18 2.92605 0.00000 0.00000 0.00001 0.00001 2.92606 R19 2.05572 0.00001 -0.00001 -0.00000 -0.00001 2.05571 R20 2.06482 0.00001 0.00000 -0.00002 -0.00002 2.06481 R21 2.95135 -0.00006 -0.00009 -0.00018 -0.00026 2.95109 R22 2.79268 -0.00003 0.00007 -0.00013 -0.00007 2.79261 R23 2.64213 -0.00003 -0.00000 -0.00008 -0.00008 2.64205 R24 2.63723 0.00003 0.00005 0.00000 0.00006 2.63729 R25 2.62009 0.00001 0.00001 0.00001 0.00002 2.62010 R26 2.04781 0.00001 0.00002 -0.00001 0.00001 2.04782 R27 2.63762 -0.00002 0.00002 -0.00000 0.00001 2.63763 R28 2.61831 0.00004 -0.00004 0.00010 0.00006 2.61837 R29 2.06041 0.00001 -0.00000 0.00000 -0.00000 2.06041 R30 2.58810 0.00002 -0.00004 0.00000 -0.00004 2.58806 R31 2.60908 -0.00000 -0.00007 0.00002 -0.00005 2.60903 R32 2.05101 -0.00000 -0.00001 0.00002 0.00001 2.05102 R33 2.65711 0.00002 0.00000 0.00002 0.00002 2.65713 R34 2.04436 0.00001 -0.00000 0.00001 0.00000 2.04437 R35 2.77890 -0.00003 0.00000 -0.00001 -0.00001 2.77890 R36 2.64730 -0.00001 -0.00001 0.00001 0.00000 2.64730 R37 2.64884 -0.00004 0.00003 -0.00006 -0.00003 2.64881 R38 2.61837 0.00004 -0.00003 0.00008 0.00006 2.61843 R39 2.04942 -0.00000 0.00001 -0.00005 -0.00004 2.04939 R40 2.64710 -0.00002 0.00002 -0.00004 -0.00002 2.64708 R41 2.04908 -0.00001 0.00001 -0.00003 -0.00002 2.04905 R42 2.64869 -0.00000 0.00000 0.00001 0.00001 2.64871 R43 2.70163 0.00001 -0.00001 -0.00002 -0.00003 2.70160 R44 2.61632 0.00003 -0.00002 0.00005 0.00002 2.61634 R45 2.04943 -0.00001 0.00001 -0.00004 -0.00003 2.04940 R46 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A1 1.55435 0.00001 -0.00007 0.00008 0.00001 1.55436 A2 1.90737 -0.00001 -0.00006 0.00004 -0.00002 1.90734 A3 1.78725 0.00008 0.00007 -0.00000 0.00007 1.78731 A4 1.78544 0.00013 0.00006 0.00010 0.00016 1.78560 A5 1.91629 -0.00006 -0.00004 -0.00005 -0.00009 1.91620 A6 2.11285 0.00007 -0.00001 0.00011 0.00010 2.11295 A7 2.25330 -0.00001 0.00005 -0.00007 -0.00002 2.25328 A8 1.95690 -0.00001 -0.00005 0.00008 0.00003 1.95693 A9 2.01063 -0.00013 -0.00008 -0.00008 -0.00016 2.01047 A10 2.15138 0.00006 0.00004 0.00001 0.00005 2.15143 A11 2.12114 0.00008 0.00004 0.00008 0.00012 2.12126 A12 1.92515 -0.00001 -0.00002 0.00004 0.00002 1.92517 A13 2.21678 0.00003 0.00000 0.00011 0.00011 2.21689 A14 2.14126 -0.00002 0.00001 -0.00015 -0.00014 2.14112 A15 1.95362 -0.00000 -0.00003 0.00006 0.00003 1.95365 A16 1.87914 -0.00001 0.00007 -0.00017 -0.00010 1.87904 A17 1.90898 0.00001 -0.00004 0.00014 0.00010 1.90908 A18 1.92226 0.00001 0.00001 0.00010 0.00010 1.92236 A19 1.88514 -0.00000 -0.00005 0.00004 -0.00001 1.88513 A20 1.91469 -0.00001 0.00004 -0.00017 -0.00013 1.91457 A21 1.83684 0.00003 -0.00006 0.00009 0.00002 1.83686 A22 1.95688 -0.00004 -0.00001 0.00008 0.00007 1.95695 A23 1.95698 -0.00002 -0.00022 -0.00020 -0.00042 1.95656 A24 1.93366 -0.00002 0.00016 -0.00009 0.00007 1.93374 A25 1.93478 -0.00001 0.00009 -0.00007 0.00002 1.93480 A26 1.84680 0.00006 0.00005 0.00018 0.00023 1.84703 A27 2.09292 -0.00008 0.00004 0.00009 0.00013 2.09305 A28 2.12896 0.00009 -0.00001 -0.00001 -0.00002 2.12895 A29 2.05996 -0.00001 -0.00003 -0.00007 -0.00010 2.05986 A30 2.07192 0.00003 -0.00001 0.00012 0.00011 2.07203 A31 2.13886 -0.00003 0.00004 -0.00006 -0.00003 2.13883 A32 2.07092 0.00000 -0.00004 -0.00003 -0.00006 2.07086 A33 2.06360 -0.00001 0.00000 -0.00005 -0.00004 2.06356 A34 2.08980 0.00002 -0.00003 0.00016 0.00013 2.08993 A35 2.12869 -0.00002 0.00003 -0.00013 -0.00010 2.12860 A36 2.08139 0.00001 -0.00002 0.00007 0.00005 2.08144 A37 2.05917 -0.00002 0.00003 -0.00014 -0.00011 2.05906 A38 2.14141 0.00001 -0.00000 0.00006 0.00006 2.14147 A39 2.06707 -0.00001 0.00002 -0.00010 -0.00008 2.06698 A40 2.04376 0.00002 0.00001 -0.00010 -0.00008 2.04368 A41 2.08530 -0.00001 -0.00004 0.00006 0.00002 2.08532 A42 2.15350 -0.00000 0.00003 0.00005 0.00008 2.15358 A43 2.22795 -0.00001 -0.00018 0.00005 -0.00013 2.22782 A44 2.04213 0.00002 0.00008 -0.00001 0.00006 2.04219 A45 2.01310 -0.00001 0.00010 -0.00003 0.00007 2.01316 A46 1.96800 0.00000 0.00006 -0.00007 -0.00001 1.96798 A47 2.19022 -0.00000 -0.00010 0.00003 -0.00008 2.19015 A48 2.12361 -0.00000 0.00004 0.00004 0.00007 2.12369 A49 1.95028 0.00001 0.00002 0.00006 0.00008 1.95036 A50 2.09955 -0.00002 0.00002 -0.00011 -0.00009 2.09946 A51 2.23333 0.00001 -0.00004 0.00006 0.00002 2.23335 A52 1.99520 -0.00002 0.00004 -0.00014 -0.00010 1.99510 A53 2.10086 -0.00001 -0.00002 0.00005 0.00003 2.10089 A54 2.18708 0.00003 -0.00002 0.00009 0.00007 2.18715 A55 2.12180 0.00000 0.00001 0.00000 0.00001 2.12181 A56 2.07975 -0.00001 -0.00000 -0.00001 -0.00002 2.07973 A57 2.08164 0.00000 -0.00001 0.00001 0.00001 2.08164 A58 2.10432 -0.00000 0.00000 -0.00001 -0.00000 2.10431 A59 2.10946 0.00000 -0.00000 0.00004 0.00004 2.10950 A60 2.06940 -0.00000 0.00000 -0.00004 -0.00004 2.06936 A61 2.08894 -0.00000 0.00001 -0.00003 -0.00002 2.08892 A62 2.09931 -0.00000 -0.00000 -0.00001 -0.00001 2.09930 A63 2.09493 0.00000 -0.00001 0.00004 0.00003 2.09497 A64 2.09801 0.00000 -0.00002 0.00005 0.00003 2.09804 A65 2.09195 0.00001 0.00001 -0.00002 -0.00002 2.09193 A66 2.09323 -0.00001 0.00001 -0.00002 -0.00001 2.09321 A67 2.08804 -0.00000 0.00001 -0.00004 -0.00003 2.08801 A68 2.09439 0.00000 -0.00001 0.00005 0.00004 2.09442 A69 2.10076 0.00000 0.00000 -0.00001 -0.00001 2.10076 A70 2.10543 0.00000 -0.00000 0.00002 0.00002 2.10545 A71 2.07950 0.00000 -0.00002 0.00004 0.00002 2.07952 A72 2.09825 -0.00001 0.00002 -0.00006 -0.00004 2.09821 A73 3.14211 -0.00002 -0.00015 -0.00004 -0.00018 3.14192 A74 3.14035 0.00006 0.00001 0.00185 0.00186 3.14222 D1 -0.00731 0.00004 0.00027 0.00106 0.00133 -0.00598 D2 3.07886 0.00003 0.00024 0.00081 0.00105 3.07992 D3 0.00216 -0.00004 -0.00026 -0.00110 -0.00137 0.00079 D4 3.13551 -0.00001 -0.00011 -0.00020 -0.00031 3.13520 D5 -2.86925 0.00003 0.00025 0.00144 0.00169 -2.86756 D6 -0.76570 0.00001 0.00040 0.00143 0.00183 -0.76388 D7 1.30898 0.00004 0.00030 0.00157 0.00188 1.31086 D8 0.00332 -0.00009 0.00008 -0.00145 -0.00137 0.00195 D9 3.13611 0.00000 -0.00005 0.00012 0.00007 3.13618 D10 -0.00563 0.00005 -0.00001 0.00079 0.00078 -0.00485 D11 3.13758 0.00003 -0.00006 0.00058 0.00052 3.13810 D12 -0.00388 -0.00005 0.00010 -0.00086 -0.00077 -0.00464 D13 -3.10774 -0.00004 0.00008 -0.00054 -0.00045 -3.10819 D14 0.00031 0.00009 -0.00011 0.00146 0.00135 0.00165 D15 -3.13265 -0.00000 0.00002 -0.00009 -0.00007 -3.13272 D16 0.00632 -0.00000 -0.00005 0.00003 -0.00002 0.00630 D17 -3.13680 0.00002 -0.00001 0.00023 0.00023 -3.13658 D18 3.10626 -0.00001 -0.00004 -0.00033 -0.00037 3.10589 D19 -0.03686 0.00000 0.00000 -0.00012 -0.00012 -0.03698 D20 1.78138 -0.00001 0.00008 -0.00017 -0.00008 1.78130 D21 -0.33365 -0.00001 0.00005 -0.00021 -0.00016 -0.33382 D22 -2.41322 -0.00000 -0.00002 0.00001 -0.00001 -2.41323 D23 -1.31446 0.00001 0.00007 0.00023 0.00030 -1.31416 D24 2.85369 0.00000 0.00003 0.00018 0.00022 2.85391 D25 0.77413 0.00001 -0.00003 0.00040 0.00037 0.77450 D26 0.01060 -0.00003 -0.00019 -0.00071 -0.00090 0.00970 D27 -3.07797 -0.00002 -0.00016 -0.00047 -0.00063 -3.07860 D28 -0.00908 0.00000 -0.00001 -0.00015 -0.00016 -0.00924 D29 -3.14061 0.00001 0.00007 0.00011 0.00017 -3.14044 D30 1.14792 -0.00000 -0.00018 0.00002 -0.00016 1.14777 D31 -0.97083 0.00004 -0.00022 -0.00008 -0.00029 -0.97113 D32 -3.01577 -0.00001 -0.00043 -0.00020 -0.00063 -3.01640 D33 -3.04534 -0.00001 -0.00010 -0.00009 -0.00019 -3.04553 D34 1.11909 0.00003 -0.00014 -0.00019 -0.00033 1.11876 D35 -0.92585 -0.00002 -0.00036 -0.00031 -0.00067 -0.92651 D36 -0.95459 -0.00002 -0.00008 -0.00022 -0.00029 -0.95489 D37 -3.07335 0.00003 -0.00012 -0.00031 -0.00043 -3.07378 D38 1.16490 -0.00003 -0.00033 -0.00044 -0.00077 1.16413 D39 -0.04434 0.00002 -0.00077 0.00136 0.00059 -0.04375 D40 -3.12916 0.00002 -0.00080 0.00112 0.00032 -3.12884 D41 2.00210 0.00002 -0.00075 0.00146 0.00071 2.00281 D42 -1.08272 0.00002 -0.00078 0.00122 0.00044 -1.08228 D43 -2.18286 0.00003 -0.00053 0.00144 0.00091 -2.18194 D44 1.01551 0.00003 -0.00056 0.00120 0.00064 1.01615 D45 0.10405 0.00002 -0.00024 0.00003 -0.00021 0.10384 D46 -3.03186 0.00002 -0.00023 -0.00005 -0.00028 -3.03214 D47 -1.94319 -0.00000 -0.00007 0.00009 0.00002 -1.94317 D48 1.20409 -0.00000 -0.00007 0.00001 -0.00006 1.20404 D49 2.24250 -0.00001 -0.00035 0.00013 -0.00022 2.24228 D50 -0.89341 -0.00001 -0.00034 0.00005 -0.00029 -0.89370 D51 -3.10889 -0.00001 0.00002 -0.00044 -0.00042 -3.10931 D52 -0.02669 0.00000 -0.00018 0.00008 -0.00010 -0.02679 D53 -0.02185 -0.00001 0.00005 -0.00021 -0.00016 -0.02201 D54 3.06035 0.00001 -0.00015 0.00032 0.00016 3.06051 D55 0.05211 0.00001 -0.00019 0.00051 0.00031 0.05242 D56 -3.12763 0.00002 -0.00012 0.00098 0.00086 -3.12677 D57 -3.03373 0.00001 -0.00022 0.00026 0.00004 -3.03369 D58 0.06971 0.00002 -0.00015 0.00073 0.00058 0.07029 D59 3.13851 -0.00001 -0.00008 -0.00004 -0.00012 3.13840 D60 -0.05334 -0.00001 0.00010 -0.00037 -0.00027 -0.05361 D61 0.05397 -0.00002 0.00011 -0.00054 -0.00043 0.05354 D62 -3.13788 -0.00002 0.00028 -0.00086 -0.00058 -3.13846 D63 -3.10858 0.00001 0.00003 0.00013 0.00015 -3.10842 D64 0.08437 0.00001 0.00001 0.00016 0.00017 0.08453 D65 0.08401 0.00001 -0.00015 0.00046 0.00031 0.08432 D66 -3.00623 0.00001 -0.00016 0.00049 0.00033 -3.00591 D67 -0.03673 0.00000 0.00005 0.00004 0.00009 -0.03664 D68 3.05098 0.00001 0.00007 -0.00000 0.00007 3.05104 D69 3.06273 -0.00001 0.00017 -0.00017 0.00001 3.06274 D70 -0.03985 -0.00002 0.00009 -0.00064 -0.00055 -0.04040 D71 0.08082 0.00001 -0.00013 -0.00008 -0.00021 0.08061 D72 -3.12083 -0.00001 -0.00015 -0.00035 -0.00051 -3.12133 D73 -3.06638 0.00001 -0.00013 -0.00000 -0.00014 -3.06651 D74 0.01516 -0.00001 -0.00016 -0.00028 -0.00044 0.01472 D75 0.00341 0.00003 0.00022 0.00097 0.00119 0.00460 D76 3.13437 0.00003 0.00014 0.00071 0.00084 3.13521 D77 -3.12916 -0.00000 0.00005 -0.00001 0.00004 -3.12912 D78 0.00180 -0.00001 -0.00004 -0.00028 -0.00031 0.00149 D79 -3.06616 -0.00002 -0.00021 -0.00131 -0.00152 -3.06768 D80 0.07540 -0.00002 -0.00018 -0.00134 -0.00152 0.07388 D81 0.08667 -0.00001 -0.00012 -0.00102 -0.00115 0.08552 D82 -3.05496 -0.00001 -0.00009 -0.00105 -0.00115 -3.05610 D83 -3.13868 -0.00000 0.00002 -0.00007 -0.00005 -3.13873 D84 0.00919 -0.00000 0.00002 -0.00015 -0.00014 0.00905 D85 0.00295 -0.00000 -0.00001 -0.00004 -0.00005 0.00290 D86 -3.13237 -0.00000 -0.00001 -0.00012 -0.00014 -3.13251 D87 3.13898 0.00000 -0.00002 0.00004 0.00002 3.13900 D88 -0.00124 0.00000 -0.00003 0.00006 0.00003 -0.00121 D89 -0.00265 0.00000 0.00001 0.00001 0.00002 -0.00263 D90 3.14032 0.00000 -0.00000 0.00003 0.00003 3.14035 D91 -0.00106 0.00000 0.00000 0.00005 0.00006 -0.00101 D92 -3.14069 -0.00000 0.00000 -0.00002 -0.00002 -3.14071 D93 3.13440 0.00000 0.00001 0.00014 0.00014 3.13454 D94 -0.00522 0.00000 0.00001 0.00006 0.00007 -0.00515 D95 -0.00115 -0.00000 0.00000 -0.00004 -0.00004 -0.00119 D96 3.14110 -0.00000 -0.00001 -0.00009 -0.00010 3.14101 D97 3.13848 0.00000 0.00000 0.00003 0.00003 3.13851 D98 -0.00245 -0.00000 -0.00001 -0.00002 -0.00002 -0.00248 D99 0.00145 0.00000 0.00000 0.00002 0.00002 0.00146 D100 -3.14104 0.00000 -0.00000 0.00003 0.00003 -3.14101 D101 -3.14081 0.00000 0.00001 0.00007 0.00008 -3.14073 D102 -0.00012 0.00000 0.00001 0.00008 0.00009 -0.00003 D103 0.00047 -0.00000 -0.00001 -0.00000 -0.00001 0.00046 D104 3.14067 -0.00000 0.00001 -0.00002 -0.00002 3.14065 D105 -3.14022 -0.00000 -0.00001 -0.00002 -0.00002 -3.14024 D106 -0.00002 -0.00000 0.00001 -0.00003 -0.00003 -0.00005 Item Value Threshold Converged? Maximum Force 0.000154 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.008246 0.000006 NO RMS Displacement 0.001707 0.000004 NO Predicted change in Energy=-7.001369D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189903 5.358412 7.720400 2 9 0 -0.341671 7.429449 1.457027 3 9 0 2.954659 10.150623 4.816044 4 8 0 2.719498 5.927019 5.046463 5 1 0 1.774193 5.736961 4.979388 6 7 0 5.158104 6.080002 1.637740 7 7 0 4.909209 8.143156 2.529507 8 7 0 4.744021 7.193241 3.475106 9 7 0 1.878309 7.729043 8.746087 10 7 0 -0.095166 9.142433 15.947887 11 6 0 5.155837 7.425320 1.449660 12 6 0 4.890916 5.973323 2.926045 13 6 0 4.409874 7.544814 4.831307 14 6 0 2.908494 7.317936 5.134527 15 6 0 2.013871 8.098461 4.120042 16 6 0 1.195315 7.397729 3.229164 17 6 0 0.440654 8.114562 2.313185 18 6 0 0.427516 9.510191 2.297883 19 6 0 1.265403 10.204745 3.155428 20 6 0 2.048826 9.490182 4.022197 21 6 0 2.556184 7.843516 6.470004 22 6 0 2.198758 7.123187 7.592297 23 6 0 1.761005 5.505758 9.339071 24 6 0 1.639093 6.852276 9.725229 25 6 0 1.269875 7.321075 11.069238 26 6 0 1.098973 6.429140 12.135887 27 6 0 0.747549 6.893351 13.393238 28 6 0 0.562910 8.266552 13.599152 29 6 0 0.733956 9.167853 12.539443 30 6 0 1.084846 8.693326 11.287019 31 6 0 0.199590 8.749477 14.894765 32 1 0 5.347415 7.890970 0.492221 33 1 0 4.796191 5.061332 3.497328 34 1 0 1.168050 6.315090 3.190869 35 1 0 -0.284305 10.007782 1.638706 36 1 0 2.571794 8.921499 6.595295 37 1 0 1.607419 4.623062 9.945387 38 1 0 1.243790 5.363188 11.998446 39 1 0 0.617282 6.198910 14.215743 40 1 0 0.590678 10.230365 12.702760 41 1 0 1.218745 9.381934 10.460439 42 1 0 4.666661 8.592295 4.973535 43 1 0 4.990780 6.926465 5.519837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.065968 0.000000 3 F 5.655566 5.436320 0.000000 4 O 2.784551 4.950969 4.236417 0.000000 5 H 2.798082 4.443919 4.571716 0.966552 0.000000 6 N 6.806590 5.665790 5.614868 4.193995 4.768138 7 N 6.488050 5.406600 3.616413 4.005142 4.649733 8 N 5.283241 5.476559 3.707566 2.858527 3.633662 9 N 2.601733 7.625514 4.740022 4.200251 4.262305 10 N 9.339801 14.593838 11.586017 11.709068 11.636138 11 C 7.238167 5.497514 4.858498 4.595394 5.171562 12 C 5.537096 5.626569 4.977050 3.035354 3.739793 13 C 4.249175 5.828915 2.984649 2.349665 3.199543 14 C 3.323078 4.909176 2.850908 1.406458 1.951970 15 C 4.527851 3.617707 2.362387 2.464006 2.524401 16 C 5.031821 2.346018 3.632066 2.790824 2.481236 17 C 6.316187 1.347003 4.090241 4.177234 3.813129 18 C 7.053153 2.372377 3.624602 5.064286 4.820920 19 C 6.721653 3.628983 2.369422 4.897892 4.852504 20 C 5.546903 4.067086 1.373648 3.767632 3.883079 21 C 2.805957 5.805080 2.866550 2.392928 2.696482 22 C 1.769441 6.647489 4.176642 2.860640 2.988172 23 C 1.681000 8.381435 6.592219 4.418445 4.365829 24 C 2.560148 8.521720 6.058870 4.890218 4.877005 25 C 3.989137 9.746970 7.067338 6.349694 6.312687 26 C 4.672592 10.821928 8.418617 7.289593 7.221531 27 C 6.051240 11.997788 9.436599 8.630819 8.554770 28 C 6.757522 12.204515 9.295868 9.125391 9.064566 29 C 6.313066 11.269382 8.096187 8.401794 8.367051 30 C 5.006354 10.013046 6.891548 7.019194 7.000107 31 C 8.181209 13.513261 10.542021 10.550130 10.481856 32 H 8.284341 5.788743 5.433854 5.612858 6.127181 33 H 4.971452 6.014019 5.570560 2.731646 3.432995 34 H 4.740894 2.554850 4.532602 2.449657 1.974954 35 H 8.045207 2.585363 4.539468 6.106412 5.799783 36 H 3.755967 6.092314 2.196148 3.374553 3.659044 37 H 2.414663 9.150247 7.660232 5.190037 5.092125 38 H 4.381418 10.858390 8.799631 7.129214 7.048986 39 H 6.735655 12.853740 10.461056 9.411107 9.319983 40 H 7.149640 11.626733 8.233775 9.037120 9.013426 41 H 4.963838 9.343903 5.955121 6.595440 6.605775 42 H 4.913003 6.229079 2.320376 3.301585 4.064399 43 H 3.891810 6.722682 3.877668 2.526203 3.471806 6 7 8 9 10 6 N 0.000000 7 N 2.261372 0.000000 8 N 2.187848 1.350476 0.000000 9 N 8.000311 6.928470 6.023506 0.000000 10 N 15.548493 14.356017 13.519887 7.599882 0.000000 11 C 1.358403 1.319918 2.079876 8.004516 15.515157 12 C 1.320037 2.205846 1.345825 6.784633 14.299393 13 C 3.592268 2.430150 1.440326 4.665647 12.100666 14 C 4.338288 3.386735 2.477577 3.778049 11.370115 15 C 4.485778 3.303753 2.947726 4.642751 12.059677 16 C 4.469086 3.852037 3.563092 5.568904 12.902529 17 C 5.181698 4.473879 4.551688 6.602856 13.683886 18 C 5.880514 4.691269 5.038485 6.845190 13.664957 19 C 5.871116 4.233113 4.612173 6.144935 12.908395 20 C 5.194475 3.496340 3.583201 5.044385 12.121869 21 C 5.764612 4.599351 3.765489 2.377640 9.927089 22 C 6.730729 5.832557 4.840923 1.342006 8.896928 23 C 8.436856 7.952184 6.792060 2.303994 7.768347 24 C 8.853661 8.008648 6.987194 1.335913 6.853754 25 C 10.276757 9.319204 8.352058 2.435911 5.383484 26 C 11.260974 10.475604 9.427585 3.713201 4.829002 27 C 12.581981 11.700516 10.697245 4.855205 3.506390 28 C 12.998930 11.892963 11.005907 5.056820 2.591677 29 C 12.163677 10.894107 10.106529 4.215362 3.507931 30 C 10.794882 9.571962 8.755901 2.831212 4.828852 31 C 14.403529 13.245668 12.388799 6.454891 1.162051 32 H 2.151200 2.099085 3.122261 8.954732 16.433669 33 H 2.150985 3.232196 2.132663 6.571163 13.985606 34 H 4.288124 4.216100 3.693171 5.776173 13.127494 35 H 6.711727 5.589539 6.047982 7.770741 14.336571 36 H 6.272197 4.753941 4.176245 2.555147 9.727922 37 H 9.151341 8.848060 7.636009 3.340482 7.704123 38 H 11.098644 10.527313 9.394042 4.071575 5.627928 39 H 13.373083 12.600350 11.549024 5.817958 3.488872 40 H 12.669710 11.247276 10.565225 4.854881 3.490677 41 H 10.210843 8.834805 8.124828 2.471048 5.647637 42 H 4.204838 2.496764 2.051494 4.769932 11.975560 43 H 3.976830 3.229406 2.076772 4.554151 11.811926 11 12 13 14 15 11 C 0.000000 12 C 2.087628 0.000000 13 C 3.465007 2.516149 0.000000 14 C 4.317444 3.258124 1.548406 0.000000 15 C 4.178039 3.770839 2.559933 1.561649 0.000000 16 C 4.342019 3.972188 3.594703 2.563544 1.398114 17 C 4.842900 4.976478 4.735004 3.832077 2.395830 18 C 5.236715 5.729394 5.112741 4.359791 2.798172 19 C 5.076448 5.576907 4.446516 3.866555 2.434567 20 C 4.531569 4.652668 3.164438 2.587461 1.395594 21 C 5.668945 4.637698 2.492132 1.477788 2.425164 22 C 6.824045 5.508522 3.562285 2.565597 3.611356 23 C 8.800705 7.151354 5.611969 4.720055 5.833036 24 C 9.010045 7.587873 5.666332 4.785683 5.754264 25 C 10.375348 9.013321 6.987234 6.156775 7.032011 26 C 11.473708 9.970346 8.097141 7.285834 8.238776 27 C 12.742254 11.294958 9.335079 8.547296 9.436525 28 C 13.015867 11.743328 9.601830 8.834677 9.590988 29 C 12.065353 10.950012 8.692641 7.936221 8.583012 30 C 10.721681 9.580735 7.351947 6.562816 7.251380 31 C 14.390574 13.151647 10.975012 10.229844 10.945779 32 H 1.081768 3.131974 4.452693 5.275198 4.931193 33 H 3.148131 1.080307 2.845422 3.366910 4.165721 34 H 4.490753 3.747888 3.835712 2.795112 2.181556 35 H 6.024948 6.687078 6.188234 5.445181 3.883832 36 H 5.949234 5.247234 2.895765 2.195136 2.667498 37 H 9.623996 7.866113 6.522593 5.665644 6.795458 38 H 11.438242 9.797053 8.133355 7.328415 8.375200 39 H 13.604243 12.073612 10.210918 9.432410 10.367349 40 H 12.463595 11.497765 9.151952 8.434018 8.957317 41 H 10.026124 9.048235 6.726474 5.956566 6.517680 42 H 3.744172 3.331895 1.087835 2.177398 2.830128 43 H 4.103954 2.765178 1.092648 2.153516 3.492133 16 17 18 19 20 16 C 0.000000 17 C 1.386499 0.000000 18 C 2.432960 1.395775 0.000000 19 C 2.808859 2.399677 1.385584 0.000000 20 C 2.394941 2.720160 2.366919 1.369540 0.000000 21 C 3.543125 4.672053 4.971481 4.269418 2.993439 22 C 4.485443 5.651794 6.071730 5.482058 4.286112 23 C 6.421100 7.610011 8.209263 7.782259 6.650385 24 C 6.534013 7.613673 7.981097 7.385187 6.296904 25 C 7.840803 8.830951 9.079563 8.422824 7.414349 26 C 8.959752 9.987968 10.331024 9.743282 8.723770 27 C 10.186426 11.151373 11.404261 10.772477 9.810874 28 C 10.425518 11.287652 11.370296 10.645255 9.768484 29 C 9.488282 10.284542 10.251861 9.456074 8.624167 30 C 8.162096 9.015523 9.050078 8.272833 7.371694 31 C 11.785793 12.599896 12.621888 11.877112 11.053553 32 H 4.997407 5.238531 5.485225 5.395280 5.089096 33 H 4.300811 5.449322 6.349515 6.248044 5.238150 34 H 1.083659 2.130149 3.399189 3.891035 3.398247 35 H 3.395764 2.136532 1.090322 2.177346 3.375269 36 H 3.943020 4.850709 4.838620 3.896930 2.686583 37 H 7.278480 8.473631 9.152078 8.796347 7.679055 38 H 9.002334 10.100464 10.581345 10.081672 9.016690 39 H 11.066897 12.057023 12.370771 11.781228 10.806950 40 H 9.906484 10.603886 10.431047 9.571179 8.833246 41 H 7.498597 8.281872 8.201817 7.351352 6.492435 42 H 4.064488 5.016456 5.096273 4.180200 2.926484 43 H 4.458120 5.691910 6.154674 5.496907 4.179792 21 22 23 24 25 21 C 0.000000 22 C 1.380641 0.000000 23 C 3.785362 2.420522 0.000000 24 C 3.524216 2.221715 1.406091 0.000000 25 C 4.804215 3.604317 2.555398 1.470528 0.000000 26 C 6.018817 4.726038 3.018791 2.506401 1.400891 27 C 7.218389 5.984124 4.403268 3.775027 2.420072 28 C 7.414637 6.329738 5.215908 4.262115 2.791808 29 C 6.473984 5.549825 4.970730 3.755126 2.420600 30 C 5.107900 4.166186 3.796351 2.477064 1.401691 31 C 8.794935 7.743870 6.620080 5.691717 4.221433 32 H 6.597508 7.804782 9.839631 10.003948 11.350084 33 H 4.647041 5.269410 6.598169 7.208433 8.653044 34 H 3.875014 4.592162 6.229527 6.573303 7.942989 35 H 6.007818 7.066240 9.151347 8.890925 9.928182 36 H 1.085352 2.089759 4.455668 3.866278 4.926714 37 H 4.832160 3.483869 1.081832 2.240283 2.942151 38 H 6.199845 4.839804 2.712952 2.746118 2.167355 39 H 8.152333 6.872073 5.056727 4.651419 3.403766 40 H 6.957550 6.193327 5.916585 4.623456 3.404948 41 H 4.480964 3.780026 4.071394 2.667657 2.149509 42 H 2.693363 3.886739 6.085019 5.896815 7.093077 43 H 2.769668 3.482697 5.199655 5.378162 6.693034 26 27 28 29 30 26 C 0.000000 27 C 1.385612 0.000000 28 C 2.409271 1.400776 0.000000 29 C 2.792247 2.429508 1.401636 0.000000 30 C 2.418122 2.791028 2.408425 1.384509 0.000000 31 C 3.715408 2.449499 1.429626 2.451148 3.715193 32 H 12.480432 13.732817 13.957944 12.963410 11.633613 33 H 9.495527 10.847895 11.412316 10.729638 9.361878 34 H 8.946012 10.227392 10.606920 9.783790 8.438636 35 H 11.176357 12.203828 12.116184 10.980365 9.833226 36 H 6.251337 7.324840 7.315639 6.226655 4.927002 37 H 2.884220 4.216783 5.264600 5.305393 4.317419 38 H 1.084489 2.129107 3.384580 3.876608 3.408990 39 H 2.147285 1.084312 2.158306 3.411483 3.875326 40 H 3.876727 3.411309 2.158900 1.084496 2.147326 41 H 3.397125 3.875097 3.394954 2.145486 1.084133 42 H 8.288964 9.441252 9.557622 8.546368 7.259455 43 H 7.691919 8.944079 9.310059 8.509950 7.185994 31 32 33 34 35 31 C 0.000000 32 H 15.318956 0.000000 33 H 12.830929 4.164297 0.000000 34 H 11.993554 5.218543 3.850875 0.000000 35 H 13.324436 6.124671 7.330299 4.260812 0.000000 36 H 8.633547 6.783331 5.426438 4.511539 5.822808 37 H 6.595879 10.678444 7.206790 6.977072 10.078432 38 H 4.576677 12.474880 9.218443 8.859191 11.455634 39 H 2.672252 14.614112 11.560354 11.039234 13.172024 40 H 2.674109 13.311521 11.364208 10.302369 11.100831 41 H 4.593683 10.891936 8.941512 7.890168 8.970720 42 H 10.881646 4.586661 3.829317 4.539146 6.134881 43 H 10.684949 5.131704 2.758103 4.517869 7.237695 36 37 38 39 40 36 H 0.000000 37 H 5.534410 0.000000 38 H 6.604484 2.212479 0.000000 39 H 8.324892 4.658283 2.450990 0.000000 40 H 6.552792 6.330775 4.961051 4.306095 0.000000 41 H 4.120932 4.802417 4.303070 4.959406 2.478368 42 H 2.669634 7.059256 8.455327 10.370350 8.890322 43 H 3.314855 6.028126 7.645662 9.760922 9.048261 41 42 43 41 H 0.000000 42 H 6.528229 0.000000 43 H 6.683347 1.782831 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): 0.3169903 0.0584907 0.0553444 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 2805.5254681094 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.001694 -0.001128 0.000683 Rot= 1.000000 0.000021 -0.000017 -0.000070 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 3.11D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3074 2946. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3433. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2497 1706. Error on total polarization charges = 0.01008 SCF Done: E(RPBE1PBE) = -1753.10291455 A.U. after 8 cycles NFock= 8 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 -0.000045417 0.000013030 0.000021383 2 9 0.000001810 -0.000007540 -0.000026380 3 9 -0.000018002 -0.000001036 -0.000015216 4 8 0.000023061 0.000034037 -0.000022973 5 1 -0.000017763 0.000004410 -0.000027831 6 7 0.000027643 0.000050073 -0.000016771 7 7 0.000016254 -0.000049150 -0.000023641 8 7 0.000006113 -0.000025035 0.000020541 9 7 -0.000011660 0.000016086 0.000012283 10 7 -0.000027118 -0.000009373 -0.000015764 11 6 -0.000019226 0.000036078 -0.000079974 12 6 -0.000040413 0.000003307 0.000077741 13 6 -0.000024911 -0.000019242 0.000018589 14 6 -0.000040828 -0.000021432 0.000019607 15 6 0.000035479 -0.000026608 0.000013488 16 6 0.000012338 -0.000000357 0.000008562 17 6 -0.000022662 0.000045197 0.000026247 18 6 0.000002431 -0.000051805 -0.000005925 19 6 -0.000018356 0.000037364 -0.000006112 20 6 0.000044357 -0.000001971 0.000014885 21 6 0.000015198 0.000013060 -0.000019300 22 6 0.000026069 -0.000044734 0.000021841 23 6 0.000060413 -0.000010618 -0.000018973 24 6 -0.000044285 0.000023474 0.000018303 25 6 0.000005291 0.000016650 -0.000013532 26 6 0.000004382 0.000004875 -0.000022323 27 6 -0.000004963 0.000024041 0.000003718 28 6 -0.000020288 -0.000020793 -0.000025422 29 6 -0.000006554 -0.000001856 0.000020033 30 6 0.000021586 -0.000029828 -0.000014147 31 6 0.000059331 0.000024229 0.000042506 32 1 0.000004735 0.000001773 -0.000013671 33 1 -0.000004579 -0.000005502 0.000008284 34 1 -0.000011500 -0.000012471 0.000006408 35 1 -0.000009247 0.000003619 -0.000001966 36 1 -0.000001160 0.000001375 0.000014470 37 1 0.000003477 -0.000010347 -0.000001193 38 1 -0.000001843 -0.000006575 -0.000001894 39 1 0.000000774 -0.000001292 0.000002428 40 1 0.000001350 0.000000252 0.000002319 41 1 0.000001708 0.000004493 -0.000002697 42 1 0.000001227 0.000005221 -0.000000874 43 1 0.000015750 -0.000005079 0.000002944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079974 RMS 0.000023657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076179 RMS 0.000017224 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= -6.17D-07 DEPred=-7.00D-07 R= 8.81D-01 Trust test= 8.81D-01 RLast= 6.58D-03 DXMaxT set to 1.40D-01 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00535 0.00888 0.01165 0.01197 Eigenvalues --- 0.01285 0.01460 0.01570 0.01677 0.01726 Eigenvalues --- 0.01796 0.01829 0.01890 0.02024 0.02037 Eigenvalues --- 0.02076 0.02078 0.02135 0.02138 0.02146 Eigenvalues --- 0.02161 0.02181 0.02182 0.02198 0.02212 Eigenvalues --- 0.02215 0.02242 0.02296 0.02304 0.02352 Eigenvalues --- 0.02440 0.02463 0.02517 0.02536 0.03551 Eigenvalues --- 0.04516 0.05458 0.05851 0.06884 0.07497 Eigenvalues --- 0.08008 0.08494 0.09348 0.11706 0.12865 Eigenvalues --- 0.15825 0.15896 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16032 0.16061 Eigenvalues --- 0.16235 0.17688 0.20489 0.22033 0.22167 Eigenvalues --- 0.22923 0.23074 0.23350 0.23571 0.23728 Eigenvalues --- 0.23879 0.24007 0.24555 0.24849 0.24949 Eigenvalues --- 0.25004 0.25119 0.25230 0.25814 0.25866 Eigenvalues --- 0.27288 0.28028 0.30123 0.32380 0.33949 Eigenvalues --- 0.34345 0.34658 0.34955 0.35107 0.35307 Eigenvalues --- 0.35362 0.35378 0.35442 0.35526 0.35672 Eigenvalues --- 0.35792 0.35834 0.35945 0.36555 0.38299 Eigenvalues --- 0.39898 0.41101 0.41687 0.42256 0.42462 Eigenvalues --- 0.43387 0.43912 0.44384 0.45486 0.45710 Eigenvalues --- 0.46590 0.46698 0.46785 0.46941 0.48027 Eigenvalues --- 0.48866 0.49788 0.51585 0.52175 0.52697 Eigenvalues --- 0.53776 0.54022 0.54430 0.55955 0.57171 Eigenvalues --- 0.59918 0.65386 1.26775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-5.59522688D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39867 -0.02620 -0.28173 -0.10264 0.00385 RFO-DIIS coefs: 0.00836 -0.00031 Iteration 1 RMS(Cart)= 0.00160986 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34376 -0.00001 0.00003 -0.00008 -0.00005 3.34370 R2 3.17663 -0.00002 -0.00008 -0.00007 -0.00015 3.17648 R3 2.54547 0.00002 -0.00003 0.00006 0.00003 2.54549 R4 2.59582 -0.00002 -0.00012 0.00010 -0.00002 2.59580 R5 1.82652 0.00002 -0.00014 0.00010 -0.00005 1.82647 R6 2.65782 -0.00004 0.00033 -0.00024 0.00009 2.65791 R7 2.56701 -0.00001 0.00008 -0.00005 0.00003 2.56704 R8 2.49451 0.00008 -0.00006 0.00016 0.00010 2.49461 R9 2.55203 0.00005 -0.00005 0.00011 0.00007 2.55210 R10 2.49428 0.00000 -0.00003 0.00002 -0.00001 2.49427 R11 2.54324 -0.00004 0.00001 -0.00009 -0.00008 2.54317 R12 2.72182 0.00002 0.00002 0.00004 0.00006 2.72188 R13 2.53602 0.00001 -0.00005 0.00006 0.00001 2.53604 R14 2.52451 -0.00002 0.00014 -0.00013 0.00001 2.52452 R15 2.19596 -0.00001 0.00003 -0.00002 0.00001 2.19597 R16 2.04425 0.00001 -0.00004 0.00006 0.00002 2.04427 R17 2.04149 0.00001 -0.00005 0.00005 0.00000 2.04149 R18 2.92606 -0.00000 -0.00001 0.00002 0.00001 2.92607 R19 2.05571 0.00001 -0.00003 0.00003 -0.00001 2.05571 R20 2.06481 0.00001 -0.00006 0.00007 0.00001 2.06482 R21 2.95109 -0.00003 -0.00004 -0.00023 -0.00026 2.95083 R22 2.79261 0.00002 -0.00006 0.00007 0.00001 2.79263 R23 2.64205 0.00000 -0.00010 0.00006 -0.00005 2.64201 R24 2.63729 0.00002 0.00014 -0.00004 0.00011 2.63740 R25 2.62010 0.00001 0.00001 0.00001 0.00002 2.62012 R26 2.04782 0.00001 -0.00001 0.00004 0.00003 2.04785 R27 2.63763 -0.00003 0.00013 -0.00018 -0.00004 2.63759 R28 2.61837 0.00002 -0.00004 0.00011 0.00006 2.61844 R29 2.06041 0.00001 -0.00003 0.00004 0.00001 2.06042 R30 2.58806 0.00004 -0.00015 0.00016 0.00001 2.58806 R31 2.60903 0.00002 -0.00002 -0.00000 -0.00002 2.60901 R32 2.05102 0.00000 -0.00001 0.00002 0.00001 2.05103 R33 2.65713 0.00003 -0.00007 0.00013 0.00006 2.65718 R34 2.04437 0.00001 -0.00001 0.00003 0.00002 2.04438 R35 2.77890 -0.00003 0.00007 -0.00012 -0.00005 2.77885 R36 2.64730 -0.00001 0.00004 -0.00006 -0.00002 2.64728 R37 2.64881 -0.00002 0.00003 -0.00007 -0.00004 2.64877 R38 2.61843 0.00001 0.00002 0.00003 0.00005 2.61848 R39 2.04939 0.00001 -0.00006 0.00005 -0.00002 2.04937 R40 2.64708 -0.00001 0.00002 -0.00005 -0.00003 2.64705 R41 2.04905 0.00000 -0.00003 0.00002 -0.00001 2.04904 R42 2.64871 -0.00001 0.00004 -0.00004 -0.00000 2.64871 R43 2.70160 0.00002 -0.00009 0.00010 0.00001 2.70161 R44 2.61634 0.00002 -0.00003 0.00006 0.00003 2.61637 R45 2.04940 0.00000 -0.00003 0.00002 -0.00002 2.04938 R46 2.04871 0.00001 -0.00002 0.00003 0.00000 2.04872 A1 1.55436 0.00000 0.00001 -0.00000 0.00000 1.55437 A2 1.90734 -0.00001 0.00009 -0.00016 -0.00007 1.90728 A3 1.78731 0.00004 -0.00024 0.00034 0.00010 1.78741 A4 1.78560 0.00006 -0.00023 0.00039 0.00016 1.78576 A5 1.91620 -0.00002 0.00010 -0.00017 -0.00007 1.91613 A6 2.11295 0.00003 -0.00009 0.00018 0.00009 2.11304 A7 2.25328 -0.00001 -0.00001 -0.00002 -0.00003 2.25325 A8 1.95693 -0.00000 0.00005 -0.00004 0.00001 1.95694 A9 2.01047 -0.00006 0.00028 -0.00046 -0.00017 2.01030 A10 2.15143 0.00003 -0.00015 0.00020 0.00005 2.15148 A11 2.12126 0.00004 -0.00014 0.00026 0.00012 2.12138 A12 1.92517 -0.00002 0.00009 -0.00011 -0.00002 1.92515 A13 2.21689 0.00001 0.00005 0.00005 0.00010 2.21700 A14 2.14112 0.00000 -0.00014 0.00005 -0.00008 2.14104 A15 1.95365 -0.00001 0.00002 -0.00005 -0.00003 1.95363 A16 1.87904 0.00000 -0.00001 -0.00007 -0.00007 1.87896 A17 1.90908 0.00000 0.00005 -0.00001 0.00004 1.90912 A18 1.92236 0.00000 0.00013 -0.00005 0.00007 1.92244 A19 1.88513 0.00001 -0.00003 0.00010 0.00007 1.88520 A20 1.91457 -0.00000 -0.00017 0.00008 -0.00009 1.91448 A21 1.83686 -0.00000 -0.00007 -0.00002 -0.00009 1.83678 A22 1.95695 -0.00004 0.00024 -0.00039 -0.00014 1.95681 A23 1.95656 0.00003 -0.00050 0.00036 -0.00013 1.95643 A24 1.93374 0.00001 0.00010 0.00002 0.00012 1.93386 A25 1.93480 -0.00002 -0.00001 0.00002 0.00001 1.93482 A26 1.84703 0.00001 0.00023 -0.00000 0.00023 1.84726 A27 2.09305 -0.00005 0.00017 -0.00018 -0.00000 2.09305 A28 2.12895 0.00005 -0.00008 0.00021 0.00013 2.12908 A29 2.05986 -0.00000 -0.00010 -0.00001 -0.00011 2.05975 A30 2.07203 0.00001 0.00018 -0.00008 0.00009 2.07212 A31 2.13883 -0.00000 -0.00007 0.00008 0.00001 2.13884 A32 2.07086 -0.00000 -0.00010 0.00001 -0.00009 2.07077 A33 2.06356 0.00000 -0.00008 0.00005 -0.00002 2.06354 A34 2.08993 -0.00000 0.00020 -0.00011 0.00009 2.09002 A35 2.12860 0.00000 -0.00014 0.00008 -0.00006 2.12854 A36 2.08144 0.00001 -0.00008 0.00014 0.00006 2.08151 A37 2.05906 -0.00001 -0.00003 -0.00006 -0.00010 2.05897 A38 2.14147 -0.00000 0.00011 -0.00008 0.00003 2.14150 A39 2.06698 -0.00001 0.00017 -0.00026 -0.00009 2.06689 A40 2.04368 0.00002 0.00004 -0.00004 -0.00000 2.04368 A41 2.08532 -0.00001 0.00002 -0.00008 -0.00006 2.08526 A42 2.15358 -0.00001 -0.00007 0.00015 0.00008 2.15366 A43 2.22782 0.00006 -0.00004 0.00009 0.00005 2.22786 A44 2.04219 -0.00001 0.00001 0.00002 0.00002 2.04222 A45 2.01316 -0.00004 0.00003 -0.00011 -0.00007 2.01309 A46 1.96798 0.00000 -0.00004 0.00005 0.00000 1.96799 A47 2.19015 0.00004 -0.00002 0.00007 0.00006 2.19020 A48 2.12369 -0.00004 0.00006 -0.00011 -0.00004 2.12364 A49 1.95036 0.00000 0.00008 -0.00002 0.00006 1.95042 A50 2.09946 -0.00001 -0.00009 -0.00000 -0.00009 2.09936 A51 2.23335 0.00001 0.00001 0.00002 0.00003 2.23337 A52 1.99510 -0.00000 -0.00010 0.00002 -0.00008 1.99502 A53 2.10089 -0.00002 0.00005 -0.00007 -0.00002 2.10087 A54 2.18715 0.00002 0.00005 0.00005 0.00010 2.18725 A55 2.12181 -0.00000 -0.00002 0.00002 0.00000 2.12182 A56 2.07973 0.00000 0.00001 -0.00002 -0.00001 2.07972 A57 2.08164 0.00000 0.00001 -0.00000 0.00001 2.08165 A58 2.10431 -0.00000 -0.00000 -0.00001 -0.00001 2.10430 A59 2.10950 0.00000 0.00006 -0.00002 0.00004 2.10953 A60 2.06936 0.00000 -0.00006 0.00003 -0.00003 2.06934 A61 2.08892 0.00000 -0.00005 0.00005 -0.00000 2.08892 A62 2.09930 -0.00000 -0.00003 0.00001 -0.00001 2.09929 A63 2.09497 -0.00000 0.00008 -0.00006 0.00002 2.09498 A64 2.09804 -0.00001 0.00008 -0.00007 0.00001 2.09805 A65 2.09193 0.00001 -0.00004 0.00004 -0.00000 2.09193 A66 2.09321 -0.00000 -0.00003 0.00003 -0.00001 2.09321 A67 2.08801 0.00000 -0.00006 0.00004 -0.00002 2.08799 A68 2.09442 -0.00000 0.00008 -0.00006 0.00002 2.09444 A69 2.10076 0.00000 -0.00002 0.00002 0.00000 2.10076 A70 2.10545 0.00000 0.00003 -0.00001 0.00001 2.10547 A71 2.07952 0.00000 0.00004 -0.00002 0.00002 2.07954 A72 2.09821 -0.00000 -0.00006 0.00003 -0.00003 2.09818 A73 3.14192 -0.00001 -0.00030 0.00019 -0.00011 3.14182 A74 3.14222 -0.00006 0.00025 -0.00233 -0.00209 3.14013 D1 -0.00598 -0.00002 -0.00005 -0.00017 -0.00021 -0.00620 D2 3.07992 -0.00001 -0.00002 0.00013 0.00011 3.08002 D3 0.00079 0.00002 -0.00006 0.00035 0.00029 0.00108 D4 3.13520 0.00001 0.00009 0.00004 0.00014 3.13534 D5 -2.86756 0.00002 0.00165 0.00040 0.00204 -2.86552 D6 -0.76388 0.00001 0.00186 0.00020 0.00206 -0.76182 D7 1.31086 0.00002 0.00198 0.00018 0.00216 1.31302 D8 0.00195 0.00001 0.00019 -0.00010 0.00010 0.00205 D9 3.13618 -0.00000 0.00008 -0.00008 -0.00000 3.13618 D10 -0.00485 -0.00001 -0.00008 -0.00007 -0.00015 -0.00500 D11 3.13810 -0.00000 0.00013 -0.00009 0.00004 3.13814 D12 -0.00464 0.00000 0.00015 -0.00025 -0.00010 -0.00474 D13 -3.10819 0.00000 0.00022 -0.00011 0.00011 -3.10808 D14 0.00165 -0.00001 -0.00022 0.00021 -0.00000 0.00165 D15 -3.13272 0.00001 -0.00010 0.00020 0.00010 -3.13262 D16 0.00630 0.00001 -0.00004 0.00021 0.00017 0.00646 D17 -3.13658 -0.00000 -0.00024 0.00022 -0.00002 -3.13659 D18 3.10589 0.00000 -0.00012 0.00006 -0.00006 3.10583 D19 -0.03698 -0.00000 -0.00032 0.00007 -0.00024 -0.03723 D20 1.78130 -0.00001 0.00016 -0.00015 0.00001 1.78130 D21 -0.33382 -0.00000 -0.00001 -0.00001 -0.00002 -0.33384 D22 -2.41323 0.00000 0.00017 -0.00006 0.00010 -2.41313 D23 -1.31416 -0.00000 0.00024 0.00002 0.00026 -1.31390 D24 2.85391 0.00000 0.00007 0.00016 0.00023 2.85414 D25 0.77450 0.00001 0.00025 0.00011 0.00036 0.77485 D26 0.00970 0.00001 0.00015 -0.00008 0.00007 0.00977 D27 -3.07860 -0.00000 0.00013 -0.00037 -0.00024 -3.07884 D28 -0.00924 0.00001 -0.00020 0.00036 0.00015 -0.00908 D29 -3.14044 -0.00000 -0.00018 0.00015 -0.00004 -3.14048 D30 1.14777 -0.00002 0.00035 0.00020 0.00055 1.14831 D31 -0.97113 0.00002 0.00004 0.00066 0.00071 -0.97042 D32 -3.01640 0.00001 -0.00030 0.00064 0.00034 -3.01606 D33 -3.04553 -0.00002 0.00044 0.00004 0.00049 -3.04504 D34 1.11876 0.00001 0.00014 0.00051 0.00065 1.11941 D35 -0.92651 0.00001 -0.00020 0.00048 0.00028 -0.92623 D36 -0.95489 -0.00002 0.00030 0.00017 0.00047 -0.95442 D37 -3.07378 0.00002 -0.00001 0.00064 0.00063 -3.07315 D38 1.16413 0.00001 -0.00035 0.00061 0.00026 1.16439 D39 -0.04375 0.00002 -0.00039 0.00078 0.00040 -0.04335 D40 -3.12884 0.00002 -0.00039 0.00035 -0.00004 -3.12888 D41 2.00281 0.00000 -0.00025 0.00053 0.00027 2.00309 D42 -1.08228 0.00000 -0.00025 0.00009 -0.00016 -1.08244 D43 -2.18194 -0.00001 -0.00007 0.00057 0.00049 -2.18145 D44 1.01615 -0.00001 -0.00007 0.00013 0.00006 1.01621 D45 0.10384 0.00001 -0.00021 -0.00019 -0.00039 0.10345 D46 -3.03214 0.00001 -0.00033 -0.00009 -0.00042 -3.03256 D47 -1.94317 -0.00000 0.00021 -0.00041 -0.00021 -1.94338 D48 1.20404 -0.00000 0.00008 -0.00031 -0.00023 1.20380 D49 2.24228 -0.00001 -0.00005 -0.00045 -0.00050 2.24178 D50 -0.89370 -0.00001 -0.00017 -0.00035 -0.00053 -0.89422 D51 -3.10931 -0.00001 -0.00029 -0.00016 -0.00044 -3.10975 D52 -0.02679 -0.00000 0.00005 -0.00023 -0.00019 -0.02698 D53 -0.02201 -0.00000 -0.00029 0.00027 -0.00002 -0.02203 D54 3.06051 0.00000 0.00004 0.00020 0.00024 3.06075 D55 0.05242 -0.00000 0.00095 -0.00064 0.00031 0.05273 D56 -3.12677 0.00001 0.00052 0.00024 0.00076 -3.12601 D57 -3.03369 -0.00000 0.00094 -0.00106 -0.00012 -3.03381 D58 0.07029 0.00000 0.00051 -0.00018 0.00033 0.07063 D59 3.13840 -0.00001 0.00028 -0.00067 -0.00038 3.13801 D60 -0.05361 -0.00000 -0.00017 -0.00003 -0.00020 -0.05381 D61 0.05354 -0.00002 -0.00003 -0.00060 -0.00063 0.05291 D62 -3.13846 -0.00000 -0.00049 0.00004 -0.00045 -3.13891 D63 -3.10842 0.00001 -0.00004 0.00034 0.00030 -3.10812 D64 0.08453 0.00001 -0.00001 0.00040 0.00038 0.08492 D65 0.08432 -0.00000 0.00043 -0.00031 0.00012 0.08444 D66 -3.00591 -0.00000 0.00045 -0.00026 0.00020 -3.00571 D67 -0.03664 0.00000 -0.00022 0.00040 0.00018 -0.03646 D68 3.05104 0.00000 -0.00025 0.00034 0.00009 3.05114 D69 3.06274 0.00000 -0.00069 0.00074 0.00005 3.06278 D70 -0.04040 -0.00001 -0.00025 -0.00016 -0.00042 -0.04081 D71 0.08061 -0.00001 -0.00040 -0.00009 -0.00049 0.08012 D72 -3.12133 0.00001 -0.00038 0.00023 -0.00014 -3.12148 D73 -3.06651 -0.00001 -0.00027 -0.00019 -0.00046 -3.06698 D74 0.01472 0.00001 -0.00025 0.00014 -0.00012 0.01461 D75 0.00460 -0.00002 0.00016 -0.00048 -0.00032 0.00428 D76 3.13521 -0.00001 0.00014 -0.00026 -0.00012 3.13509 D77 -3.12912 -0.00000 -0.00000 -0.00015 -0.00015 -3.12927 D78 0.00149 0.00000 -0.00002 0.00007 0.00005 0.00153 D79 -3.06768 -0.00001 -0.00115 -0.00054 -0.00169 -3.06937 D80 0.07388 -0.00001 -0.00116 -0.00051 -0.00167 0.07222 D81 0.08552 -0.00002 -0.00113 -0.00078 -0.00190 0.08362 D82 -3.05610 -0.00002 -0.00113 -0.00074 -0.00188 -3.05798 D83 -3.13873 0.00000 -0.00002 0.00002 -0.00000 -3.13873 D84 0.00905 -0.00000 -0.00011 -0.00003 -0.00015 0.00890 D85 0.00290 0.00000 -0.00002 -0.00001 -0.00003 0.00287 D86 -3.13251 -0.00000 -0.00011 -0.00007 -0.00017 -3.13268 D87 3.13900 -0.00000 0.00002 -0.00003 -0.00001 3.13899 D88 -0.00121 -0.00000 0.00003 -0.00003 0.00001 -0.00120 D89 -0.00263 -0.00000 0.00002 0.00000 0.00002 -0.00261 D90 3.14035 0.00000 0.00003 0.00001 0.00003 3.14039 D91 -0.00101 -0.00000 0.00001 -0.00002 -0.00001 -0.00102 D92 -3.14071 -0.00000 -0.00003 0.00000 -0.00002 -3.14073 D93 3.13454 0.00000 0.00010 0.00003 0.00013 3.13468 D94 -0.00515 0.00000 0.00006 0.00006 0.00012 -0.00503 D95 -0.00119 0.00000 -0.00001 0.00006 0.00005 -0.00114 D96 3.14101 0.00000 -0.00003 0.00011 0.00008 3.14108 D97 3.13851 0.00000 0.00003 0.00003 0.00007 3.13858 D98 -0.00248 0.00000 0.00001 0.00008 0.00009 -0.00239 D99 0.00146 -0.00000 0.00001 -0.00007 -0.00006 0.00140 D100 -3.14101 -0.00000 0.00002 -0.00003 -0.00000 -3.14102 D101 -3.14073 -0.00000 0.00002 -0.00011 -0.00009 -3.14082 D102 -0.00003 -0.00000 0.00004 -0.00007 -0.00003 -0.00006 D103 0.00046 0.00000 -0.00001 0.00003 0.00003 0.00049 D104 3.14065 0.00000 -0.00002 0.00003 0.00001 3.14066 D105 -3.14024 -0.00000 -0.00003 -0.00001 -0.00003 -3.14028 D106 -0.00005 -0.00000 -0.00004 -0.00001 -0.00005 -0.00010 Item Value Threshold Converged? Maximum Force 0.000076 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.009131 0.000006 NO RMS Displacement 0.001610 0.000004 NO Predicted change in Energy=-2.773101D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189205 5.358411 7.720255 2 9 0 -0.341867 7.427393 1.457856 3 9 0 2.954352 10.150766 4.815173 4 8 0 2.720231 5.927016 5.046769 5 1 0 1.775093 5.736927 4.977832 6 7 0 5.158076 6.081424 1.637192 7 7 0 4.909514 8.144173 2.529694 8 7 0 4.744367 7.193965 3.475057 9 7 0 1.878676 7.729050 8.746203 10 7 0 -0.096263 9.142554 15.947572 11 6 0 5.155923 7.426811 1.449489 12 6 0 4.890944 5.974267 2.925521 13 6 0 4.410316 7.545037 4.831443 14 6 0 2.908948 7.318029 5.134656 15 6 0 2.014185 8.097975 4.120064 16 6 0 1.195514 7.396805 3.229676 17 6 0 0.440196 8.113099 2.313799 18 6 0 0.426379 9.508698 2.298327 19 6 0 1.264285 10.203855 3.155419 20 6 0 2.048564 9.489736 4.021787 21 6 0 2.556581 7.843513 6.470163 22 6 0 2.198982 7.123169 7.592379 23 6 0 1.760516 5.505765 9.338899 24 6 0 1.638952 6.852295 9.725237 25 6 0 1.269848 7.321148 11.069231 26 6 0 1.096464 6.429027 12.135312 27 6 0 0.745188 6.893333 13.392697 28 6 0 0.563227 8.266790 13.599179 29 6 0 0.736719 9.168274 12.540024 30 6 0 1.087445 8.693641 11.287576 31 6 0 0.200168 8.749817 14.894834 32 1 0 5.347491 7.892771 0.492187 33 1 0 4.796198 5.062123 3.496561 34 1 0 1.168407 6.314133 3.191764 35 1 0 -0.286054 10.005774 1.639410 36 1 0 2.572313 8.921483 6.595597 37 1 0 1.606650 4.623007 9.945069 38 1 0 1.239059 5.362841 11.997425 39 1 0 0.612975 6.198739 14.214754 40 1 0 0.595510 10.230986 12.703774 41 1 0 1.223229 9.382404 10.461430 42 1 0 4.667163 8.592459 4.973977 43 1 0 4.991332 6.926517 5.519736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064322 0.000000 3 F 5.656113 5.436304 0.000000 4 O 2.784390 4.950542 4.236569 0.000000 5 H 2.799223 4.441782 4.571552 0.966526 0.000000 6 N 6.807393 5.665083 5.613868 4.194299 4.766879 7 N 6.488642 5.407367 3.615590 4.005547 4.648958 8 N 5.283921 5.476620 3.707120 2.858769 3.632889 9 N 2.601717 7.625078 4.740757 4.200162 4.263790 10 N 9.339799 14.592943 11.586762 11.708964 11.637675 11 C 7.238936 5.497796 4.857435 4.595911 5.170582 12 C 5.537883 5.625649 4.976376 3.035443 3.738561 13 C 4.249694 5.829081 2.984949 2.349627 3.199233 14 C 3.323169 4.909035 2.851058 1.406504 1.951949 15 C 4.527385 3.617736 2.362423 2.463807 2.523386 16 C 5.030683 2.346022 3.632026 2.790497 2.479346 17 C 6.314832 1.347017 4.090225 4.176918 3.811196 18 C 7.051931 2.372430 3.624557 5.064004 4.819235 19 C 6.720976 3.629075 2.369373 4.897788 4.851345 20 C 5.546737 4.067083 1.373636 3.767585 3.882317 21 C 2.805963 5.804945 2.867164 2.392863 2.697310 22 C 1.769412 6.646867 4.177296 2.860527 2.989516 23 C 1.680921 8.379947 6.592827 4.418245 4.367213 24 C 2.560160 8.520796 6.059613 4.890130 4.878569 25 C 3.989135 9.746150 7.068064 6.349588 6.314283 26 C 4.672583 10.820055 8.419472 7.289450 7.222815 27 C 6.051262 11.996138 9.437435 8.630706 8.556163 28 C 6.757531 12.203914 9.296537 9.125291 9.066226 29 C 6.313077 11.269803 8.096697 8.401723 8.368937 30 C 5.006337 10.013476 6.892064 7.019108 7.001991 31 C 8.181227 13.512771 10.542663 10.550038 10.483550 32 H 8.285090 5.789464 5.432667 5.613457 6.126231 33 H 4.972303 6.012531 5.570047 2.731451 3.431705 34 H 4.739479 2.554743 4.532639 2.449298 1.972631 35 H 8.043728 2.585368 4.539464 6.106072 5.797969 36 H 3.755943 6.092712 2.197044 3.374549 3.659798 37 H 2.414537 9.148447 7.660826 5.189783 5.093392 38 H 4.381435 10.855607 8.800636 7.129080 7.049961 39 H 6.735664 12.851450 10.461963 9.410968 9.321186 40 H 7.149637 11.627961 8.234111 9.037053 9.015440 41 H 4.963836 9.345370 5.955449 6.595398 6.607867 42 H 4.913389 6.229837 2.321047 3.301580 4.064253 43 H 3.892706 6.722556 3.878335 2.525985 3.471740 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 2.187842 1.350511 0.000000 9 N 8.000449 6.928441 6.023577 0.000000 10 N 15.548813 14.355975 13.520071 7.599875 0.000000 11 C 1.358420 1.319912 2.080029 8.004607 15.515271 12 C 1.320089 2.205791 1.345786 6.784789 14.299793 13 C 3.592291 2.430270 1.440356 4.665663 12.100812 14 C 4.338206 3.386829 2.477584 3.778051 11.370107 15 C 4.484995 3.303686 2.947399 4.642804 12.059647 16 C 4.468572 3.852575 3.563105 5.568588 12.901985 17 C 5.181109 4.474638 4.551837 6.602465 13.683104 18 C 5.879818 4.691904 5.038621 6.844809 13.664154 19 C 5.870354 4.233381 4.612220 6.144835 12.908006 20 C 5.193452 3.495986 3.582852 5.044699 12.122095 21 C 5.764577 4.599346 3.765498 2.377607 9.927053 22 C 6.730953 5.832685 4.841109 1.342012 8.896927 23 C 8.437481 7.952525 6.792497 2.303964 7.768425 24 C 8.854092 8.008830 6.987495 1.335917 6.853737 25 C 10.277091 9.319240 8.352241 2.435880 5.383493 26 C 11.261796 10.476114 9.428273 3.713216 4.828991 27 C 12.582713 11.700899 10.697821 4.855216 3.506341 28 C 12.999139 11.892802 11.005940 5.056772 2.591687 29 C 12.163420 10.893471 10.106075 4.215270 3.507978 30 C 10.794611 9.571344 8.755430 2.831087 4.828898 31 C 14.403689 13.245430 12.388774 6.454844 1.162055 32 H 2.151254 2.099158 3.122436 8.954790 16.433665 33 H 2.151089 3.232136 2.132580 6.571391 13.986200 34 H 4.288159 4.217021 3.693488 5.775662 13.126690 35 H 6.711116 5.590357 6.048223 7.770202 14.335434 36 H 6.271993 4.753766 4.176111 2.555021 9.727775 37 H 9.152073 8.848464 7.636501 3.340476 7.704301 38 H 11.099977 10.528341 9.395262 4.071670 5.627876 39 H 13.374108 12.601015 11.549890 5.817980 3.488800 40 H 12.669061 11.246213 10.564361 4.854746 3.490768 41 H 10.210126 8.833705 8.123859 2.470869 5.647685 42 H 4.204810 2.496840 2.051464 4.769783 11.975502 43 H 3.976950 3.229509 2.076832 4.554425 11.812461 11 12 13 14 15 11 C 0.000000 12 C 2.087767 0.000000 13 C 3.465187 2.516120 0.000000 14 C 4.317544 3.257956 1.548411 0.000000 15 C 4.177672 3.769988 2.559931 1.561510 0.000000 16 C 4.342212 3.971439 3.594800 2.563399 1.398089 17 C 4.843150 4.975737 4.735302 3.831985 2.395885 18 C 5.236732 5.728692 5.113160 4.359695 2.798212 19 C 5.076121 5.576282 4.447008 3.866560 2.434670 20 C 4.530789 4.651821 3.164691 2.587480 1.395650 21 C 5.668984 4.637652 2.492152 1.477794 2.425265 22 C 6.824280 5.508738 3.562406 2.565624 3.611284 23 C 8.801249 7.151956 5.612239 4.720048 5.832678 24 C 9.010391 7.588314 5.666530 4.785732 5.754171 25 C 10.375556 9.013680 6.987321 6.156771 7.031957 26 C 11.474388 9.971215 8.097752 7.285918 8.238434 27 C 12.742817 11.295740 9.335574 8.547365 9.436272 28 C 13.015889 11.743584 9.601782 8.834631 9.591006 29 C 12.064908 10.949791 8.692090 7.936086 8.583308 30 C 10.721255 9.580478 7.351354 6.562667 7.251682 31 C 14.390522 13.151863 10.974911 10.229788 10.945831 32 H 1.081779 3.132126 4.452905 5.275352 4.930976 33 H 3.148278 1.080310 2.845290 3.366627 4.164702 34 H 4.491532 3.747489 3.835838 2.795017 2.181553 35 H 6.025133 6.686437 6.188716 5.445068 3.883870 36 H 5.949076 5.247055 2.895703 2.195162 2.667946 37 H 9.624632 7.866800 6.522880 5.665615 6.795011 38 H 11.439438 9.798445 8.134503 7.328634 8.374640 39 H 13.605091 12.074691 10.211701 9.432522 10.366930 40 H 12.462731 11.497157 9.150992 8.433792 8.957815 41 H 10.025243 9.047511 6.725339 5.956325 6.518304 42 H 3.744280 3.331843 1.087832 2.177455 2.830543 43 H 4.104179 2.765286 1.092654 2.153577 3.492105 16 17 18 19 20 16 C 0.000000 17 C 1.386510 0.000000 18 C 2.432913 1.395753 0.000000 19 C 2.808873 2.399731 1.385618 0.000000 20 C 2.394889 2.720147 2.366888 1.369544 0.000000 21 C 3.542995 4.671951 4.971400 4.269516 2.993773 22 C 4.484976 5.651256 6.071232 5.481869 4.286303 23 C 6.420114 7.608775 8.208108 7.781626 6.650314 24 C 6.533410 7.612887 7.980338 7.384838 6.297080 25 C 7.840272 8.830237 9.078852 8.422496 7.414556 26 C 8.958614 9.986435 10.329552 9.742482 8.723745 27 C 10.185444 11.150014 11.402929 10.771762 9.810915 28 C 10.425126 11.287097 11.369710 10.644990 9.768739 29 C 9.488476 10.284794 10.252051 9.456297 8.624653 30 C 8.162304 9.015799 9.050299 8.273088 7.372191 31 C 11.785468 12.599422 12.621372 11.876886 11.053832 32 H 4.997874 5.239118 5.485499 5.395042 5.088348 33 H 4.299639 5.448131 6.348473 6.247254 5.237280 34 H 1.083675 2.130116 3.399130 3.891073 3.398245 35 H 3.395689 2.136459 1.090329 2.177400 3.375271 36 H 3.943304 4.851103 4.839048 3.897466 2.687327 37 H 7.277328 8.472169 9.150720 8.795591 7.678907 38 H 9.000685 10.098252 10.579275 10.080531 9.016505 39 H 11.065562 12.055179 12.368988 11.780239 10.806857 40 H 9.907124 10.604769 10.431856 9.571785 8.833896 41 H 7.499442 8.283004 8.202875 7.352160 6.493204 42 H 4.065037 5.017328 5.097337 4.181307 2.927257 43 H 4.458003 5.691999 6.154992 5.497437 4.180171 21 22 23 24 25 21 C 0.000000 22 C 1.380631 0.000000 23 C 3.785291 2.420450 0.000000 24 C 3.524211 2.221731 1.406122 0.000000 25 C 4.804162 3.604300 2.555469 1.470504 0.000000 26 C 6.018856 4.726057 3.018825 2.506374 1.400882 27 C 7.218411 5.984148 4.403353 3.775018 2.420080 28 C 7.414546 6.329708 5.216009 4.262090 2.791808 29 C 6.473801 5.549761 4.970849 3.755105 2.420606 30 C 5.107694 4.166098 3.796435 2.477018 1.401671 31 C 8.794836 7.743841 6.620194 5.691698 4.221439 32 H 6.597560 7.805007 9.840147 10.004252 11.350233 33 H 4.646969 5.269646 6.598871 7.208975 8.653535 34 H 3.874782 4.591518 6.228268 6.572465 7.942220 35 H 6.007672 7.065597 9.149900 8.889920 9.927213 36 H 1.085357 2.089708 4.455541 3.866180 4.926548 37 H 4.832081 3.483794 1.081840 2.240333 2.942302 38 H 6.200018 4.839900 2.712951 2.746129 2.167363 39 H 8.152397 6.872105 5.056780 4.651400 3.403763 40 H 6.957279 6.193222 5.916700 4.623420 3.404940 41 H 4.480650 3.779906 4.071497 2.667632 2.149505 42 H 2.693334 3.886742 6.085131 5.896839 7.092962 43 H 2.769875 3.483066 5.200261 5.378681 6.693436 26 27 28 29 30 26 C 0.000000 27 C 1.385638 0.000000 28 C 2.409279 1.400760 0.000000 29 C 2.792254 2.429502 1.401635 0.000000 30 C 2.418101 2.791018 2.408426 1.384526 0.000000 31 C 3.715424 2.449488 1.429632 2.451147 3.715202 32 H 12.481031 13.733289 13.957876 12.962889 11.633134 33 H 9.496551 10.848849 11.412749 10.729588 9.361767 34 H 8.944575 10.226124 10.606291 9.783785 8.438648 35 H 11.174454 12.202069 12.115338 10.980476 9.833377 36 H 6.251312 7.324775 7.315409 6.226276 4.926602 37 H 2.884295 4.216946 5.264827 5.305659 4.317633 38 H 1.084481 2.129108 3.384566 3.876607 3.408973 39 H 2.147294 1.084306 2.158296 3.411476 3.875310 40 H 3.876725 3.411297 2.158902 1.084487 2.147335 41 H 3.397115 3.875090 3.394947 2.145483 1.084136 42 H 8.289454 9.441598 9.557325 8.545468 7.258523 43 H 7.693071 8.945075 9.310309 8.509504 7.185475 31 32 33 34 35 31 C 0.000000 32 H 15.318802 0.000000 33 H 12.831337 4.164463 0.000000 34 H 11.992993 5.219632 3.849843 0.000000 35 H 13.323667 6.125172 7.329255 4.260690 0.000000 36 H 8.633300 6.783176 5.426265 4.511686 5.823208 37 H 6.596129 10.679056 7.207586 6.975607 10.076730 38 H 4.576667 12.475987 9.219997 8.857178 11.453003 39 H 2.672249 14.614863 11.561614 11.037578 13.169702 40 H 2.674117 13.310576 11.363789 10.302829 11.101713 41 H 4.593680 10.891021 8.940936 7.890839 8.971876 42 H 10.881278 4.586812 3.829188 4.539642 6.136054 43 H 10.685137 5.131934 2.758129 4.517657 7.238063 36 37 38 39 40 36 H 0.000000 37 H 5.534289 0.000000 38 H 6.604637 2.212383 0.000000 39 H 8.324895 4.658382 2.450970 0.000000 40 H 6.552279 6.331057 4.961040 4.306086 0.000000 41 H 4.120332 4.802656 4.303071 4.959392 2.478352 42 H 2.669514 7.059394 8.456427 10.371032 8.888920 43 H 3.314969 6.028748 7.647555 9.762326 9.047274 41 42 43 41 H 0.000000 42 H 6.526625 0.000000 43 H 6.682090 1.782779 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): 0.3170006 0.0584881 0.0553488 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 2805.5379557874 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.002044 -0.001289 0.000736 Rot= 1.000000 0.000024 -0.000004 -0.000078 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 3.55D-15 for 1953. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1693 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2478 1731. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291473 A.U. after 8 cycles NFock= 8 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 -0.000010534 0.000009869 -0.000012186 2 9 -0.000005511 0.000004743 -0.000007536 3 9 -0.000004980 -0.000021224 -0.000007009 4 8 0.000043717 0.000037086 -0.000015068 5 1 -0.000031473 -0.000004874 -0.000002746 6 7 0.000008612 0.000012038 -0.000005371 7 7 0.000011213 0.000016327 0.000015904 8 7 -0.000004459 0.000005049 -0.000023704 9 7 -0.000018512 0.000009784 0.000024179 10 7 0.000050881 -0.000002183 -0.000009951 11 6 -0.000024422 -0.000028353 0.000009303 12 6 -0.000001788 -0.000000228 0.000014964 13 6 -0.000012193 0.000016440 -0.000003290 14 6 -0.000008488 -0.000091680 0.000021986 15 6 0.000001994 0.000058160 0.000010273 16 6 -0.000009114 -0.000027078 -0.000004338 17 6 0.000005454 0.000029912 0.000022845 18 6 -0.000004821 -0.000038408 -0.000009991 19 6 -0.000023349 0.000017889 -0.000034165 20 6 0.000032450 -0.000021037 0.000051929 21 6 0.000014528 0.000031207 -0.000024334 22 6 0.000009735 -0.000034564 0.000005062 23 6 0.000021572 -0.000017811 0.000017869 24 6 -0.000013445 0.000026973 -0.000013939 25 6 0.000010187 0.000001195 -0.000009441 26 6 -0.000011743 0.000012780 0.000004850 27 6 0.000010851 0.000008144 -0.000019219 28 6 0.000041559 0.000002781 -0.000004549 29 6 0.000007785 -0.000016895 0.000005460 30 6 0.000003781 -0.000000338 -0.000000016 31 6 -0.000089723 0.000004550 0.000018255 32 1 -0.000000304 0.000000787 -0.000002278 33 1 -0.000003442 -0.000011247 -0.000005876 34 1 -0.000007881 -0.000002376 -0.000018238 35 1 -0.000002901 0.000009905 -0.000000223 36 1 0.000003732 0.000006804 0.000007220 37 1 0.000003267 -0.000004954 0.000000561 38 1 -0.000001937 -0.000008415 -0.000002718 39 1 0.000002625 -0.000002882 0.000006706 40 1 0.000002544 0.000005591 0.000004039 41 1 0.000001359 0.000001376 -0.000001641 42 1 -0.000003887 0.000014020 -0.000000613 43 1 0.000007059 -0.000008862 -0.000002964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091680 RMS 0.000020412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076525 RMS 0.000011834 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= -1.83D-07 DEPred=-2.77D-07 R= 6.59D-01 Trust test= 6.59D-01 RLast= 6.20D-03 DXMaxT set to 1.40D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00239 0.00315 0.00873 0.01166 0.01197 Eigenvalues --- 0.01319 0.01461 0.01574 0.01720 0.01763 Eigenvalues --- 0.01796 0.01840 0.01977 0.02030 0.02069 Eigenvalues --- 0.02078 0.02078 0.02135 0.02138 0.02146 Eigenvalues --- 0.02179 0.02181 0.02195 0.02212 0.02215 Eigenvalues --- 0.02242 0.02292 0.02298 0.02347 0.02394 Eigenvalues --- 0.02457 0.02517 0.02525 0.03213 0.03790 Eigenvalues --- 0.04525 0.05518 0.06120 0.07161 0.07498 Eigenvalues --- 0.08034 0.08495 0.09369 0.11711 0.12891 Eigenvalues --- 0.15772 0.15893 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16048 0.16234 Eigenvalues --- 0.16252 0.17696 0.20462 0.22037 0.22169 Eigenvalues --- 0.22979 0.23258 0.23332 0.23585 0.23737 Eigenvalues --- 0.23854 0.24024 0.24489 0.24885 0.24979 Eigenvalues --- 0.25024 0.25176 0.25235 0.25864 0.26213 Eigenvalues --- 0.27334 0.28048 0.30665 0.32478 0.34340 Eigenvalues --- 0.34511 0.34636 0.34966 0.35130 0.35313 Eigenvalues --- 0.35368 0.35394 0.35442 0.35524 0.35677 Eigenvalues --- 0.35792 0.35869 0.36087 0.36468 0.38288 Eigenvalues --- 0.39919 0.41098 0.41714 0.42368 0.42481 Eigenvalues --- 0.43355 0.44428 0.44638 0.45557 0.45733 Eigenvalues --- 0.46671 0.46742 0.46945 0.47003 0.48225 Eigenvalues --- 0.48931 0.49739 0.51753 0.52298 0.52884 Eigenvalues --- 0.53967 0.54222 0.54765 0.56130 0.57221 Eigenvalues --- 0.60012 0.65179 1.26953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.05366070D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95179 0.37594 -0.14416 -0.15676 -0.03642 RFO-DIIS coefs: 0.00373 0.00661 -0.00073 Iteration 1 RMS(Cart)= 0.00079200 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34370 -0.00001 -0.00001 -0.00003 -0.00004 3.34366 R2 3.17648 0.00001 -0.00006 0.00002 -0.00004 3.17644 R3 2.54549 0.00001 -0.00001 0.00002 0.00002 2.54551 R4 2.59580 -0.00002 -0.00006 0.00004 -0.00002 2.59578 R5 1.82647 0.00003 -0.00008 0.00009 0.00001 1.82648 R6 2.65791 -0.00003 0.00016 -0.00016 -0.00001 2.65790 R7 2.56704 -0.00001 0.00004 -0.00004 -0.00000 2.56704 R8 2.49461 -0.00000 -0.00001 0.00005 0.00003 2.49464 R9 2.55210 -0.00001 -0.00001 0.00003 0.00001 2.55211 R10 2.49427 0.00000 -0.00002 0.00001 -0.00000 2.49427 R11 2.54317 0.00000 -0.00001 -0.00002 -0.00002 2.54314 R12 2.72188 -0.00001 0.00002 -0.00001 0.00001 2.72189 R13 2.53604 0.00001 -0.00002 0.00003 0.00001 2.53605 R14 2.52452 -0.00003 0.00007 -0.00009 -0.00002 2.52450 R15 2.19597 -0.00002 0.00002 -0.00002 -0.00000 2.19596 R16 2.04427 0.00000 -0.00002 0.00003 0.00001 2.04427 R17 2.04149 0.00001 -0.00002 0.00003 0.00001 2.04150 R18 2.92607 -0.00001 -0.00000 -0.00001 -0.00001 2.92607 R19 2.05571 0.00001 -0.00001 0.00003 0.00001 2.05572 R20 2.06482 0.00001 -0.00003 0.00004 0.00001 2.06483 R21 2.95083 0.00001 -0.00004 -0.00001 -0.00005 2.95077 R22 2.79263 -0.00000 -0.00005 0.00005 -0.00000 2.79262 R23 2.64201 0.00004 -0.00005 0.00008 0.00002 2.64203 R24 2.63740 -0.00003 0.00005 -0.00004 0.00001 2.63741 R25 2.62012 0.00001 0.00000 0.00001 0.00001 2.62013 R26 2.04785 0.00000 -0.00001 0.00002 0.00001 2.04786 R27 2.63759 -0.00003 0.00006 -0.00010 -0.00004 2.63755 R28 2.61844 0.00000 -0.00000 0.00003 0.00003 2.61846 R29 2.06042 0.00001 -0.00001 0.00002 0.00001 2.06044 R30 2.58806 0.00004 -0.00007 0.00011 0.00004 2.58810 R31 2.60901 0.00001 -0.00001 0.00001 -0.00000 2.60901 R32 2.05103 0.00001 -0.00000 0.00001 0.00001 2.05104 R33 2.65718 0.00002 -0.00003 0.00007 0.00005 2.65723 R34 2.04438 0.00000 -0.00000 0.00001 0.00001 2.04439 R35 2.77885 -0.00001 0.00003 -0.00006 -0.00003 2.77882 R36 2.64728 -0.00001 0.00002 -0.00003 -0.00001 2.64727 R37 2.64877 -0.00000 0.00001 -0.00002 -0.00001 2.64876 R38 2.61848 -0.00001 0.00002 -0.00001 0.00001 2.61848 R39 2.04937 0.00001 -0.00003 0.00004 0.00000 2.04938 R40 2.64705 -0.00000 0.00001 -0.00002 -0.00001 2.64704 R41 2.04904 0.00001 -0.00002 0.00002 0.00000 2.04904 R42 2.64871 -0.00001 0.00002 -0.00003 -0.00001 2.64870 R43 2.70161 0.00002 -0.00004 0.00006 0.00002 2.70163 R44 2.61637 0.00000 -0.00001 0.00002 0.00001 2.61639 R45 2.04938 0.00001 -0.00002 0.00002 0.00000 2.04938 R46 2.04872 0.00000 -0.00001 0.00001 0.00000 2.04872 A1 1.55437 -0.00000 0.00001 -0.00002 -0.00000 1.55436 A2 1.90728 -0.00000 0.00005 -0.00006 -0.00001 1.90726 A3 1.78741 -0.00000 -0.00010 0.00013 0.00003 1.78744 A4 1.78576 -0.00002 -0.00008 0.00010 0.00002 1.78577 A5 1.91613 0.00001 0.00003 -0.00002 0.00001 1.91614 A6 2.11304 -0.00001 -0.00002 0.00004 0.00002 2.11306 A7 2.25325 -0.00001 -0.00001 -0.00002 -0.00003 2.25322 A8 1.95694 -0.00000 0.00003 -0.00005 -0.00002 1.95692 A9 2.01030 0.00001 0.00011 -0.00014 -0.00003 2.01027 A10 2.15148 -0.00001 -0.00006 0.00007 0.00000 2.15149 A11 2.12138 -0.00001 -0.00005 0.00007 0.00002 2.12140 A12 1.92515 -0.00001 0.00004 -0.00007 -0.00002 1.92513 A13 2.21700 -0.00001 0.00004 -0.00002 0.00002 2.21701 A14 2.14104 0.00001 -0.00008 0.00009 0.00001 2.14104 A15 1.95363 -0.00001 0.00002 -0.00006 -0.00004 1.95359 A16 1.87896 0.00001 -0.00003 0.00002 -0.00000 1.87896 A17 1.90912 -0.00000 0.00004 -0.00006 -0.00002 1.90910 A18 1.92244 -0.00000 0.00007 -0.00005 0.00002 1.92246 A19 1.88520 0.00001 -0.00002 0.00006 0.00004 1.88524 A20 1.91448 0.00000 -0.00009 0.00009 -0.00000 1.91448 A21 1.83678 -0.00000 -0.00000 0.00001 0.00001 1.83678 A22 1.95681 0.00001 0.00015 -0.00013 0.00002 1.95682 A23 1.95643 0.00003 -0.00028 0.00036 0.00008 1.95652 A24 1.93386 -0.00000 0.00002 -0.00006 -0.00003 1.93383 A25 1.93482 -0.00001 -0.00002 -0.00004 -0.00006 1.93476 A26 1.84726 -0.00002 0.00012 -0.00014 -0.00002 1.84723 A27 2.09305 0.00003 0.00011 -0.00006 0.00005 2.09310 A28 2.12908 -0.00004 -0.00006 0.00004 -0.00002 2.12906 A29 2.05975 0.00001 -0.00005 0.00003 -0.00003 2.05972 A30 2.07212 -0.00001 0.00009 -0.00009 0.00000 2.07212 A31 2.13884 0.00003 -0.00003 0.00010 0.00007 2.13891 A32 2.07077 -0.00001 -0.00005 -0.00002 -0.00007 2.07070 A33 2.06354 0.00000 -0.00004 0.00004 -0.00000 2.06353 A34 2.09002 -0.00002 0.00011 -0.00010 0.00000 2.09002 A35 2.12854 0.00001 -0.00008 0.00009 0.00001 2.12855 A36 2.08151 0.00000 -0.00002 0.00005 0.00003 2.08153 A37 2.05897 0.00001 -0.00003 0.00002 -0.00001 2.05896 A38 2.14150 -0.00001 0.00006 -0.00007 -0.00001 2.14149 A39 2.06689 -0.00000 0.00005 -0.00010 -0.00005 2.06685 A40 2.04368 -0.00002 -0.00001 -0.00002 -0.00003 2.04365 A41 2.08526 0.00002 0.00003 -0.00003 -0.00000 2.08526 A42 2.15366 -0.00000 -0.00002 0.00005 0.00003 2.15369 A43 2.22786 0.00003 -0.00004 0.00010 0.00006 2.22792 A44 2.04222 -0.00001 0.00001 -0.00001 0.00000 2.04222 A45 2.01309 -0.00002 0.00003 -0.00009 -0.00006 2.01303 A46 1.96799 0.00001 -0.00003 0.00005 0.00002 1.96801 A47 2.19020 0.00002 -0.00002 0.00007 0.00005 2.19025 A48 2.12364 -0.00003 0.00005 -0.00011 -0.00006 2.12358 A49 1.95042 -0.00001 0.00004 -0.00003 0.00001 1.95043 A50 2.09936 0.00000 -0.00005 0.00002 -0.00004 2.09933 A51 2.23337 0.00001 0.00001 0.00002 0.00003 2.23340 A52 1.99502 0.00001 -0.00006 0.00005 -0.00001 1.99500 A53 2.10087 -0.00001 0.00003 -0.00006 -0.00003 2.10084 A54 2.18725 0.00001 0.00003 0.00001 0.00004 2.18729 A55 2.12182 -0.00000 -0.00001 0.00000 -0.00001 2.12181 A56 2.07972 0.00000 0.00000 0.00000 0.00000 2.07973 A57 2.08165 -0.00000 0.00000 -0.00000 0.00000 2.08165 A58 2.10430 0.00000 -0.00000 -0.00000 -0.00000 2.10430 A59 2.10953 -0.00000 0.00003 -0.00002 0.00001 2.10955 A60 2.06934 0.00000 -0.00003 0.00002 -0.00001 2.06933 A61 2.08892 0.00001 -0.00003 0.00003 0.00001 2.08892 A62 2.09929 -0.00000 -0.00001 0.00000 -0.00001 2.09928 A63 2.09498 -0.00000 0.00004 -0.00004 0.00000 2.09498 A64 2.09805 -0.00001 0.00004 -0.00004 -0.00000 2.09805 A65 2.09193 0.00000 -0.00002 0.00003 0.00001 2.09194 A66 2.09321 0.00000 -0.00002 0.00001 -0.00000 2.09320 A67 2.08799 0.00000 -0.00003 0.00003 -0.00000 2.08799 A68 2.09444 -0.00000 0.00004 -0.00004 -0.00000 2.09444 A69 2.10076 0.00000 -0.00001 0.00001 0.00000 2.10076 A70 2.10547 -0.00000 0.00001 -0.00001 0.00000 2.10547 A71 2.07954 0.00000 0.00002 -0.00001 0.00001 2.07955 A72 2.09818 0.00000 -0.00003 0.00002 -0.00001 2.09816 A73 3.14182 0.00000 -0.00011 0.00012 0.00000 3.14182 A74 3.14013 0.00008 0.00045 0.00111 0.00157 3.14170 D1 -0.00620 -0.00001 0.00014 -0.00039 -0.00025 -0.00645 D2 3.08002 -0.00000 0.00012 -0.00014 -0.00002 3.08000 D3 0.00108 0.00001 -0.00020 0.00051 0.00031 0.00139 D4 3.13534 0.00000 0.00001 0.00011 0.00012 3.13546 D5 -2.86552 0.00000 0.00083 -0.00018 0.00065 -2.86487 D6 -0.76182 0.00000 0.00094 -0.00031 0.00063 -0.76119 D7 1.31302 -0.00000 0.00101 -0.00034 0.00067 1.31369 D8 0.00205 0.00001 -0.00005 0.00026 0.00021 0.00226 D9 3.13618 -0.00000 0.00004 -0.00009 -0.00004 3.13613 D10 -0.00500 -0.00000 0.00005 -0.00017 -0.00012 -0.00512 D11 3.13814 -0.00000 0.00011 -0.00020 -0.00008 3.13805 D12 -0.00474 0.00001 0.00001 0.00012 0.00013 -0.00461 D13 -3.10808 0.00001 0.00006 0.00011 0.00017 -3.10791 D14 0.00165 -0.00001 0.00003 -0.00024 -0.00021 0.00144 D15 -3.13262 0.00000 -0.00006 0.00010 0.00004 -3.13258 D16 0.00646 -0.00000 -0.00004 0.00003 -0.00001 0.00646 D17 -3.13659 -0.00000 -0.00010 0.00006 -0.00003 -3.13663 D18 3.10583 -0.00000 -0.00010 0.00005 -0.00005 3.10578 D19 -0.03723 0.00000 -0.00016 0.00008 -0.00008 -0.03731 D20 1.78130 -0.00000 0.00006 -0.00000 0.00006 1.78136 D21 -0.33384 0.00000 -0.00003 0.00008 0.00005 -0.33379 D22 -2.41313 0.00000 0.00008 -0.00001 0.00007 -2.41306 D23 -1.31390 -0.00000 0.00012 -0.00002 0.00011 -1.31380 D24 2.85414 0.00000 0.00004 0.00007 0.00010 2.85425 D25 0.77485 -0.00000 0.00014 -0.00002 0.00012 0.77497 D26 0.00977 0.00000 -0.00003 0.00015 0.00012 0.00989 D27 -3.07884 -0.00000 -0.00001 -0.00010 -0.00011 -3.07895 D28 -0.00908 0.00000 -0.00012 0.00025 0.00012 -0.00896 D29 -3.14048 0.00000 -0.00007 0.00005 -0.00001 -3.14049 D30 1.14831 -0.00001 0.00008 -0.00003 0.00005 1.14836 D31 -0.97042 -0.00001 -0.00011 0.00015 0.00004 -0.97038 D32 -3.01606 0.00002 -0.00027 0.00039 0.00012 -3.01594 D33 -3.04504 -0.00001 0.00011 -0.00007 0.00003 -3.04501 D34 1.11941 -0.00001 -0.00008 0.00011 0.00003 1.11944 D35 -0.92623 0.00002 -0.00024 0.00034 0.00011 -0.92612 D36 -0.95442 -0.00000 0.00002 0.00005 0.00007 -0.95435 D37 -3.07315 -0.00001 -0.00017 0.00023 0.00006 -3.07309 D38 1.16439 0.00002 -0.00032 0.00046 0.00014 1.16453 D39 -0.04335 0.00001 0.00002 0.00007 0.00009 -0.04326 D40 -3.12888 0.00001 0.00002 0.00003 0.00005 -3.12883 D41 2.00309 0.00000 0.00013 -0.00004 0.00009 2.00318 D42 -1.08244 0.00001 0.00013 -0.00008 0.00005 -1.08239 D43 -2.18145 -0.00002 0.00020 -0.00020 -0.00001 -2.18145 D44 1.01621 -0.00002 0.00019 -0.00024 -0.00005 1.01616 D45 0.10345 -0.00000 -0.00013 -0.00016 -0.00029 0.10315 D46 -3.03256 -0.00000 -0.00018 -0.00004 -0.00022 -3.03278 D47 -1.94338 -0.00001 0.00006 -0.00038 -0.00032 -1.94370 D48 1.20380 -0.00001 0.00001 -0.00026 -0.00024 1.20356 D49 2.24178 0.00001 -0.00003 -0.00020 -0.00024 2.24154 D50 -0.89422 0.00001 -0.00008 -0.00008 -0.00016 -0.89438 D51 -3.10975 0.00000 -0.00017 0.00008 -0.00009 -3.10984 D52 -0.02698 -0.00000 0.00003 -0.00010 -0.00007 -0.02705 D53 -0.02203 -0.00000 -0.00017 0.00012 -0.00005 -0.02207 D54 3.06075 -0.00001 0.00004 -0.00006 -0.00002 3.06073 D55 0.05273 0.00000 0.00047 -0.00033 0.00014 0.05288 D56 -3.12601 -0.00000 0.00035 -0.00022 0.00012 -3.12589 D57 -3.03381 0.00000 0.00046 -0.00037 0.00009 -3.03372 D58 0.07063 -0.00000 0.00034 -0.00026 0.00008 0.07070 D59 3.13801 -0.00000 0.00014 -0.00030 -0.00016 3.13785 D60 -0.05381 0.00000 -0.00012 0.00012 0.00001 -0.05380 D61 0.05291 0.00000 -0.00006 -0.00013 -0.00019 0.05272 D62 -3.13891 0.00001 -0.00032 0.00030 -0.00002 -3.13893 D63 -3.10812 0.00000 -0.00001 0.00019 0.00018 -3.10794 D64 0.08492 0.00000 -0.00001 0.00018 0.00017 0.08509 D65 0.08444 -0.00000 0.00026 -0.00025 0.00001 0.08445 D66 -3.00571 -0.00000 0.00026 -0.00025 0.00000 -3.00570 D67 -0.03646 -0.00000 -0.00010 0.00012 0.00001 -0.03645 D68 3.05114 -0.00000 -0.00010 0.00013 0.00002 3.05116 D69 3.06278 -0.00000 -0.00033 0.00025 -0.00008 3.06271 D70 -0.04081 0.00000 -0.00020 0.00014 -0.00006 -0.04087 D71 0.08012 0.00000 -0.00021 0.00011 -0.00009 0.08003 D72 -3.12148 0.00001 -0.00023 0.00039 0.00016 -3.12132 D73 -3.06698 0.00000 -0.00016 -0.00001 -0.00017 -3.06715 D74 0.01461 0.00001 -0.00018 0.00027 0.00009 0.01469 D75 0.00428 -0.00001 0.00023 -0.00055 -0.00032 0.00396 D76 3.13509 -0.00001 0.00017 -0.00035 -0.00017 3.13491 D77 -3.12927 -0.00000 0.00000 -0.00012 -0.00012 -3.12939 D78 0.00153 0.00000 -0.00005 0.00009 0.00003 0.00156 D79 -3.06937 -0.00001 -0.00064 -0.00033 -0.00098 -3.07035 D80 0.07222 -0.00001 -0.00065 -0.00028 -0.00093 0.07128 D81 0.08362 -0.00001 -0.00058 -0.00055 -0.00113 0.08249 D82 -3.05798 -0.00001 -0.00059 -0.00049 -0.00109 -3.05907 D83 -3.13873 0.00000 -0.00002 0.00003 0.00001 -3.13872 D84 0.00890 -0.00000 -0.00007 -0.00001 -0.00008 0.00883 D85 0.00287 -0.00000 -0.00001 -0.00002 -0.00004 0.00284 D86 -3.13268 -0.00000 -0.00006 -0.00006 -0.00012 -3.13280 D87 3.13899 -0.00000 0.00002 -0.00002 -0.00001 3.13899 D88 -0.00120 -0.00000 0.00002 -0.00004 -0.00001 -0.00121 D89 -0.00261 0.00000 0.00001 0.00003 0.00004 -0.00257 D90 3.14039 0.00000 0.00001 0.00002 0.00003 3.14042 D91 -0.00102 0.00000 0.00001 0.00002 0.00003 -0.00098 D92 -3.14073 -0.00000 -0.00001 -0.00001 -0.00002 -3.14075 D93 3.13468 0.00000 0.00006 0.00005 0.00011 3.13479 D94 -0.00503 0.00000 0.00003 0.00003 0.00006 -0.00497 D95 -0.00114 -0.00000 -0.00001 -0.00002 -0.00003 -0.00117 D96 3.14108 -0.00000 -0.00003 -0.00006 -0.00009 3.14100 D97 3.13858 0.00000 0.00002 0.00001 0.00002 3.13860 D98 -0.00239 -0.00000 0.00000 -0.00003 -0.00003 -0.00242 D99 0.00140 0.00000 0.00001 0.00002 0.00003 0.00143 D100 -3.14102 0.00000 0.00002 -0.00001 0.00000 -3.14101 D101 -3.14082 0.00000 0.00002 0.00006 0.00009 -3.14073 D102 -0.00006 0.00000 0.00003 0.00003 0.00006 0.00001 D103 0.00049 -0.00000 -0.00001 -0.00003 -0.00003 0.00045 D104 3.14066 -0.00000 -0.00001 -0.00001 -0.00003 3.14064 D105 -3.14028 0.00000 -0.00001 0.00001 -0.00001 -3.14028 D106 -0.00010 0.00000 -0.00002 0.00002 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000077 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.004717 0.000006 NO RMS Displacement 0.000792 0.000004 NO Predicted change in Energy=-1.365389D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189221 5.358159 7.720359 2 9 0 -0.341941 7.426902 1.458185 3 9 0 2.954253 10.150488 4.815308 4 8 0 2.720839 5.926763 5.046735 5 1 0 1.775769 5.736505 4.977273 6 7 0 5.158073 6.082097 1.636867 7 7 0 4.909372 8.144692 2.529631 8 7 0 4.744482 7.194352 3.474915 9 7 0 1.878872 7.728868 8.746218 10 7 0 -0.095479 9.143129 15.947542 11 6 0 5.155565 7.427497 1.449267 12 6 0 4.891139 5.974741 2.925238 13 6 0 4.410524 7.545198 4.831388 14 6 0 2.909239 7.317809 5.134709 15 6 0 2.014261 8.097629 4.120253 16 6 0 1.195576 7.396408 3.229901 17 6 0 0.439985 8.112671 2.314218 18 6 0 0.425905 9.508249 2.298893 19 6 0 1.263820 10.203510 3.155913 20 6 0 2.048389 9.489410 4.022067 21 6 0 2.556919 7.843225 6.470253 22 6 0 2.199282 7.122893 7.592464 23 6 0 1.760693 5.505609 9.339014 24 6 0 1.638990 6.852179 9.725258 25 6 0 1.269775 7.321151 11.069162 26 6 0 1.095088 6.429011 12.135008 27 6 0 0.743721 6.893437 13.392327 28 6 0 0.562945 8.267020 13.598968 29 6 0 0.737743 9.168520 12.540047 30 6 0 1.088548 8.693769 11.287660 31 6 0 0.199690 8.750163 14.894537 32 1 0 5.346929 7.893584 0.491981 33 1 0 4.796625 5.062518 3.496199 34 1 0 1.168597 6.313730 3.191824 35 1 0 -0.286734 10.005252 1.640132 36 1 0 2.572642 8.921194 6.595744 37 1 0 1.606846 4.622860 9.945211 38 1 0 1.236647 5.362702 11.996987 39 1 0 0.610479 6.198819 14.214200 40 1 0 0.597453 10.231336 12.703919 41 1 0 1.225310 9.382556 10.461692 42 1 0 4.667164 8.592668 4.974006 43 1 0 4.991788 6.926725 5.519522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064085 0.000000 3 F 5.656060 5.436275 0.000000 4 O 2.784635 4.950628 4.236495 0.000000 5 H 2.799751 4.441409 4.571467 0.966529 0.000000 6 N 6.807866 5.664855 5.613477 4.194215 4.766312 7 N 6.489040 5.407357 3.615249 4.005583 4.648632 8 N 5.284388 5.476585 3.706793 2.858764 3.632583 9 N 2.601723 7.624868 4.740542 4.200317 4.264397 10 N 9.339829 14.592726 11.586297 11.709153 11.638448 11 C 7.239333 5.497513 4.857024 4.595853 5.170039 12 C 5.538386 5.625490 4.976018 3.035334 3.738066 13 C 4.250115 5.829101 2.984714 2.349626 3.199154 14 C 3.323288 4.909063 2.850985 1.406500 1.951939 15 C 4.527258 3.617757 2.362396 2.463794 2.523147 16 C 5.030507 2.346031 3.631999 2.790550 2.478954 17 C 6.314548 1.347026 4.090195 4.176977 3.810820 18 C 7.051583 2.372421 3.624550 5.064029 4.818911 19 C 6.720711 3.629091 2.369381 4.897823 4.851142 20 C 5.546569 4.067076 1.373625 3.767570 3.882143 21 C 2.805979 5.804958 2.867086 2.392926 2.697675 22 C 1.769391 6.646775 4.177189 2.860679 2.990094 23 C 1.680899 8.379731 6.592678 4.418474 4.367874 24 C 2.560170 8.520498 6.059403 4.890334 4.879221 25 C 3.989136 9.745752 7.067765 6.349767 6.314923 26 C 4.672578 10.819214 8.419258 7.289646 7.223300 27 C 6.051262 11.995290 9.437165 8.630896 8.556678 28 C 6.757536 12.203410 9.296154 9.125459 9.066867 29 C 6.313085 11.269721 8.096220 8.401868 8.369694 30 C 5.006337 10.013482 6.891605 7.019248 7.002761 31 C 8.181244 13.512214 10.542267 10.550212 10.484192 32 H 8.285466 5.789178 5.432280 5.613423 6.125685 33 H 4.972875 6.012376 5.569723 2.731294 3.431239 34 H 4.739453 2.554678 4.532657 2.449468 1.972226 35 H 8.043319 2.585352 4.539475 6.106104 5.797640 36 H 3.755927 6.092800 2.196985 3.374612 3.660150 37 H 2.414497 9.148226 7.660684 5.190011 5.094031 38 H 4.381434 10.854456 8.800544 7.129305 7.050303 39 H 6.735660 12.850339 10.461746 9.411166 9.321613 40 H 7.149647 11.628149 8.233543 9.037178 9.016263 41 H 4.963849 9.345801 5.954881 6.595519 6.608747 42 H 4.913726 6.229858 2.320787 3.301593 4.064215 43 H 3.893387 6.722596 3.878158 2.525997 3.471805 6 7 8 9 10 6 N 0.000000 7 N 2.261234 0.000000 8 N 2.187828 1.350517 0.000000 9 N 8.000493 6.928405 6.023625 0.000000 10 N 15.548799 14.355687 13.519962 7.599820 0.000000 11 C 1.358419 1.319911 2.080047 8.004563 15.515052 12 C 1.320106 2.205794 1.345773 6.784875 14.299841 13 C 3.592278 2.430293 1.440361 4.665715 12.100675 14 C 4.338103 3.386841 2.477554 3.778045 11.370026 15 C 4.484767 3.303628 2.947283 4.642614 12.059388 16 C 4.468395 3.852608 3.563088 5.568409 12.901793 17 C 5.180964 4.474690 4.551838 6.602145 13.682693 18 C 5.879644 4.691909 5.038577 6.844363 13.663483 19 C 5.870158 4.233322 4.612137 6.144400 12.907280 20 C 5.193178 3.495834 3.582678 5.044387 12.121594 21 C 5.764477 4.599284 3.765437 2.377571 9.926932 22 C 6.731036 5.832747 4.841215 1.342019 8.896888 23 C 8.437867 7.952775 6.792828 2.303964 7.768499 24 C 8.854323 8.008934 6.987700 1.335906 6.853733 25 C 10.277272 9.319253 8.352380 2.435837 5.383504 26 C 11.262290 10.476430 9.428735 3.713199 4.829006 27 C 12.583148 11.701130 10.698210 4.855187 3.506351 28 C 12.999267 11.892712 11.006013 5.056724 2.591696 29 C 12.163251 10.893078 10.105836 4.215201 3.507980 30 C 10.794428 9.570958 8.755175 2.831002 4.828908 31 C 14.403818 13.245323 12.388844 6.454806 1.162053 32 H 2.151259 2.099174 3.122461 8.954718 16.433367 33 H 2.151116 3.232145 2.132578 6.571560 13.986422 34 H 4.288061 4.217146 3.693588 5.775672 13.126756 35 H 6.710967 5.590385 6.048200 7.769699 14.334637 36 H 6.271793 4.753581 4.175936 2.554897 9.727500 37 H 9.152550 8.848774 7.636889 3.340489 7.704461 38 H 11.100775 10.528970 9.396040 4.071694 5.627883 39 H 13.374736 12.601431 11.550468 5.817964 3.488812 40 H 12.668666 11.245571 10.563884 4.854666 3.490765 41 H 10.209662 8.833018 8.123291 2.470765 5.647686 42 H 4.204813 2.496861 2.051472 4.769728 11.975153 43 H 3.976941 3.229501 2.076825 4.554695 11.812550 11 12 13 14 15 11 C 0.000000 12 C 2.087801 0.000000 13 C 3.465210 2.516095 0.000000 14 C 4.317463 3.257840 1.548407 0.000000 15 C 4.177443 3.769767 2.559877 1.561482 0.000000 16 C 4.342019 3.971290 3.594828 2.563418 1.398100 17 C 4.842964 4.975627 4.735330 3.831996 2.395900 18 C 5.236514 5.728552 5.113149 4.359682 2.798227 19 C 5.075881 5.576123 4.446975 3.866563 2.434717 20 C 4.530488 4.651576 3.164592 2.587447 1.395657 21 C 5.668870 4.637558 2.492098 1.477792 2.425221 22 C 6.824314 5.508843 3.562510 2.565657 3.611176 23 C 8.801529 7.152363 5.612506 4.720107 5.832523 24 C 9.010511 7.588586 5.666713 4.785758 5.753959 25 C 10.375599 9.013912 6.987441 6.156752 7.031679 26 C 11.474733 9.971772 8.098201 7.285966 8.238050 27 C 12.743087 11.296240 9.335948 8.547387 9.435873 28 C 13.015843 11.743778 9.601841 8.834579 9.590675 29 C 12.064564 10.949680 8.691831 7.935967 8.583079 30 C 10.720916 9.580340 7.351067 6.562544 7.251486 31 C 14.390463 13.152064 10.974973 10.229738 10.945486 32 H 1.081783 3.132163 4.452940 5.275298 4.930788 33 H 3.148316 1.080314 2.845260 3.366493 4.164479 34 H 4.491425 3.747440 3.835984 2.795141 2.181610 35 H 6.024937 6.686321 6.188716 5.445058 3.883890 36 H 5.948852 5.246868 2.895536 2.195169 2.667978 37 H 9.624991 7.867286 6.523179 5.665679 6.794862 38 H 11.440091 9.799313 8.135269 7.328770 8.374213 39 H 13.605549 12.075385 10.212260 9.432582 10.366477 40 H 12.462146 11.496824 9.150497 8.433620 8.957643 41 H 10.024617 9.047079 6.724715 5.956135 6.518230 42 H 3.744321 3.331840 1.087840 2.177473 2.830521 43 H 4.104213 2.765269 1.092659 2.153610 3.492082 16 17 18 19 20 16 C 0.000000 17 C 1.386516 0.000000 18 C 2.432908 1.395733 0.000000 19 C 2.808906 2.399742 1.385631 0.000000 20 C 2.394885 2.720132 2.366883 1.369566 0.000000 21 C 3.542990 4.671898 4.971294 4.269414 2.993684 22 C 4.484885 5.651077 6.070970 5.481630 4.286129 23 C 6.419949 7.608469 8.207684 7.781252 6.650065 24 C 6.533182 7.612487 7.979797 7.384339 6.296743 25 C 7.839974 8.829728 9.078168 8.421849 7.414117 26 C 8.958063 9.985579 10.328537 9.741635 8.723224 27 C 10.184894 11.149138 11.401865 10.770852 9.810352 28 C 10.424766 11.286475 11.368866 10.644182 9.768204 29 C 9.488352 10.284506 10.251531 9.455682 8.624196 30 C 8.162235 9.015596 9.049884 8.272565 7.371782 31 C 11.785083 12.598752 12.620464 11.876021 11.053270 32 H 4.997711 5.238955 5.485304 5.394819 5.088078 33 H 4.299477 5.448011 6.348327 6.247103 5.237051 34 H 1.083683 2.130083 3.399098 3.891111 3.398275 35 H 3.395685 2.136440 1.090336 2.177410 3.375278 36 H 3.943373 4.851124 4.839013 3.897408 2.687290 37 H 7.277163 8.471859 9.150291 8.795220 7.678665 38 H 8.999970 10.097179 10.578085 10.079620 9.015985 39 H 11.064872 12.054106 12.367737 11.779224 10.806255 40 H 9.907149 10.604689 10.431531 9.571271 8.833472 41 H 7.499632 8.283156 8.202812 7.351860 6.492892 42 H 4.065078 5.017361 5.097332 4.181271 2.927169 43 H 4.458048 5.692043 6.154998 5.497427 4.180110 21 22 23 24 25 21 C 0.000000 22 C 1.380630 0.000000 23 C 3.785263 2.420414 0.000000 24 C 3.524177 2.221716 1.406146 0.000000 25 C 4.804089 3.604264 2.555505 1.470488 0.000000 26 C 6.018837 4.726037 3.018822 2.506352 1.400877 27 C 7.218372 5.984122 4.403368 3.774998 2.420076 28 C 7.414453 6.329669 5.216052 4.262075 2.791808 29 C 6.473656 5.549709 4.970912 3.755093 2.420606 30 C 5.107538 4.166035 3.796494 2.477003 1.401665 31 C 8.794750 7.743813 6.620249 5.691694 4.221451 32 H 6.597456 7.805031 9.840402 10.004336 11.350226 33 H 4.646892 5.269793 6.599371 7.209349 8.653893 34 H 3.874904 4.591589 6.228289 6.572438 7.942140 35 H 6.007561 7.065304 9.149400 8.889293 9.926416 36 H 1.085363 2.089673 4.455447 3.866055 4.926365 37 H 4.832052 3.483757 1.081846 2.240374 2.942390 38 H 6.200073 4.839913 2.712908 2.746120 2.167367 39 H 8.152387 6.872088 5.056775 4.651378 3.403757 40 H 6.957096 6.193161 5.916774 4.623411 3.404941 41 H 4.480436 3.779837 4.071579 2.667635 2.149509 42 H 2.693242 3.886773 6.085294 5.896909 7.092950 43 H 2.769918 3.483340 5.200775 5.379128 6.693837 26 27 28 29 30 26 C 0.000000 27 C 1.385641 0.000000 28 C 2.409280 1.400754 0.000000 29 C 2.792250 2.429490 1.401631 0.000000 30 C 2.418092 2.791008 2.408426 1.384532 0.000000 31 C 3.715438 2.449497 1.429644 2.451152 3.715214 32 H 12.481314 13.733490 13.957760 12.962483 11.632746 33 H 9.497247 10.849499 11.413098 10.729630 9.361766 34 H 8.944229 10.225793 10.606168 9.783902 8.438812 35 H 11.173243 12.200792 12.114337 10.979883 9.832913 36 H 6.251207 7.324636 7.315187 6.225975 4.926290 37 H 2.884318 4.217003 5.264938 5.305803 4.317766 38 H 1.084483 2.129107 3.384565 3.876606 3.408971 39 H 2.147294 1.084308 2.158292 3.411467 3.875302 40 H 3.876722 3.411286 2.158898 1.084487 2.147342 41 H 3.397112 3.875082 3.394944 2.145482 1.084137 42 H 8.289819 9.441871 9.557229 8.544995 7.258026 43 H 7.693936 8.945850 9.310665 8.509425 7.185342 31 32 33 34 35 31 C 0.000000 32 H 15.318662 0.000000 33 H 12.831704 4.164504 0.000000 34 H 11.992851 5.219536 3.849774 0.000000 35 H 13.322579 6.124994 7.329129 4.260642 0.000000 36 H 8.633083 6.782962 5.426108 4.511860 5.823170 37 H 6.596252 10.679392 7.208172 6.975625 10.076216 38 H 4.576676 12.476576 9.221006 8.856635 11.451568 39 H 2.672257 14.615248 11.562463 11.037095 13.168186 40 H 2.674116 13.309923 11.363619 10.303096 11.101364 41 H 4.593684 10.890359 8.940643 7.891253 8.971842 42 H 10.881180 4.586866 3.829181 4.539790 6.136058 43 H 10.685506 5.131969 2.758114 4.517823 7.238078 36 37 38 39 40 36 H 0.000000 37 H 5.534200 0.000000 38 H 6.604633 2.212283 0.000000 39 H 8.324799 4.658397 2.450961 0.000000 40 H 6.551920 6.331220 4.961040 4.306079 0.000000 41 H 4.119916 4.802814 4.303078 4.959387 2.478350 42 H 2.669267 7.059589 8.457150 10.371519 8.888158 43 H 3.314879 6.029291 7.648843 9.763357 9.046889 41 42 43 41 H 0.000000 42 H 6.525717 0.000000 43 H 6.681504 1.782788 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): 0.3170002 0.0584888 0.0553517 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 2805.5535086688 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000723 -0.000519 0.000361 Rot= 1.000000 0.000010 -0.000005 -0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2707 2479. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3198 1136. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291484 A.U. after 7 cycles NFock= 7 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 0.000017413 0.000012294 -0.000018133 2 9 -0.000007904 0.000006692 0.000002367 3 9 -0.000003472 -0.000011085 -0.000002394 4 8 0.000029723 0.000039083 -0.000004193 5 1 -0.000025559 -0.000005421 0.000004982 6 7 -0.000015744 0.000000261 -0.000005585 7 7 -0.000016778 0.000022379 0.000017343 8 7 0.000003041 0.000014364 -0.000021796 9 7 -0.000012560 0.000001930 0.000018439 10 7 -0.000006692 -0.000005912 -0.000019357 11 6 0.000010122 -0.000038232 0.000028695 12 6 0.000009954 0.000000947 -0.000007439 13 6 0.000001949 0.000019067 -0.000008438 14 6 0.000010882 -0.000089429 0.000018867 15 6 -0.000014609 0.000065296 0.000000211 16 6 -0.000013637 -0.000027301 -0.000001321 17 6 0.000017611 0.000012679 0.000012760 18 6 -0.000005682 -0.000017886 -0.000007099 19 6 -0.000018125 0.000006055 -0.000027062 20 6 0.000020329 -0.000022021 0.000036803 21 6 0.000003610 0.000023047 -0.000018987 22 6 -0.000008942 -0.000021035 -0.000009720 23 6 -0.000009858 -0.000013410 0.000025745 24 6 0.000005675 0.000015066 -0.000016845 25 6 0.000008217 -0.000004498 -0.000004090 26 6 -0.000008171 0.000011697 0.000013513 27 6 0.000005840 -0.000000882 -0.000020512 28 6 -0.000009637 0.000003241 -0.000007907 29 6 0.000002514 -0.000016620 -0.000002402 30 6 0.000006733 0.000009209 0.000006383 31 6 0.000023703 0.000010262 0.000033695 32 1 -0.000003046 0.000000086 0.000000846 33 1 -0.000001867 -0.000008181 -0.000009123 34 1 -0.000004360 0.000000591 -0.000016446 35 1 0.000000216 0.000008532 0.000001714 36 1 0.000006383 0.000002554 0.000003416 37 1 0.000003533 -0.000001679 -0.000000009 38 1 -0.000001580 -0.000004476 -0.000001198 39 1 0.000000912 -0.000002012 0.000005459 40 1 0.000001164 0.000004763 0.000002982 41 1 0.000002196 -0.000000370 -0.000000337 42 1 -0.000005252 0.000007558 -0.000001517 43 1 0.000001754 -0.000007203 -0.000002308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089429 RMS 0.000016626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034092 RMS 0.000008706 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= -1.09D-07 DEPred=-1.37D-07 R= 7.97D-01 Trust test= 7.97D-01 RLast= 3.08D-03 DXMaxT set to 1.40D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00239 0.00247 0.00860 0.01167 0.01198 Eigenvalues --- 0.01314 0.01479 0.01572 0.01723 0.01792 Eigenvalues --- 0.01799 0.01837 0.02029 0.02051 0.02074 Eigenvalues --- 0.02078 0.02118 0.02138 0.02144 0.02179 Eigenvalues --- 0.02181 0.02185 0.02208 0.02215 0.02240 Eigenvalues --- 0.02245 0.02290 0.02334 0.02358 0.02395 Eigenvalues --- 0.02490 0.02515 0.02545 0.03472 0.04518 Eigenvalues --- 0.05504 0.05797 0.06550 0.07066 0.07539 Eigenvalues --- 0.07967 0.08497 0.09392 0.11754 0.12893 Eigenvalues --- 0.15728 0.15904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16009 0.16047 0.16199 Eigenvalues --- 0.16289 0.17734 0.20412 0.22041 0.22172 Eigenvalues --- 0.22977 0.23110 0.23572 0.23665 0.23708 Eigenvalues --- 0.23865 0.24068 0.24407 0.24891 0.24981 Eigenvalues --- 0.25025 0.25142 0.25243 0.25830 0.25867 Eigenvalues --- 0.27405 0.28060 0.31500 0.33067 0.34352 Eigenvalues --- 0.34486 0.34934 0.35061 0.35154 0.35313 Eigenvalues --- 0.35370 0.35436 0.35443 0.35522 0.35702 Eigenvalues --- 0.35794 0.35878 0.36260 0.36569 0.38528 Eigenvalues --- 0.39943 0.41064 0.41740 0.42243 0.42470 Eigenvalues --- 0.43564 0.44496 0.44564 0.45564 0.45777 Eigenvalues --- 0.46677 0.46777 0.46975 0.47214 0.48478 Eigenvalues --- 0.49241 0.49834 0.51736 0.52351 0.52420 Eigenvalues --- 0.53942 0.54081 0.54592 0.55804 0.57293 Eigenvalues --- 0.60521 0.67548 1.26923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.49749730D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40175 -0.09462 -0.14833 -0.15637 -0.02525 RFO-DIIS coefs: 0.02473 0.00045 -0.00319 0.00083 Iteration 1 RMS(Cart)= 0.00126071 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34366 -0.00001 -0.00006 -0.00000 -0.00006 3.34361 R2 3.17644 0.00002 -0.00010 0.00008 -0.00002 3.17642 R3 2.54551 -0.00000 0.00003 -0.00001 0.00002 2.54553 R4 2.59578 -0.00001 -0.00001 -0.00002 -0.00003 2.59575 R5 1.82648 0.00002 -0.00002 0.00004 0.00002 1.82649 R6 2.65790 -0.00003 0.00003 -0.00006 -0.00003 2.65787 R7 2.56704 -0.00001 0.00001 -0.00002 -0.00001 2.56703 R8 2.49464 -0.00002 0.00007 -0.00005 0.00002 2.49466 R9 2.55211 -0.00002 0.00004 -0.00005 -0.00001 2.55210 R10 2.49427 0.00001 -0.00000 0.00001 0.00000 2.49427 R11 2.54314 0.00001 -0.00005 0.00004 -0.00001 2.54313 R12 2.72189 -0.00001 0.00004 -0.00003 0.00001 2.72189 R13 2.53605 0.00001 0.00002 0.00000 0.00002 2.53607 R14 2.52450 -0.00001 -0.00001 -0.00002 -0.00002 2.52447 R15 2.19596 -0.00002 0.00000 -0.00001 -0.00001 2.19595 R16 2.04427 -0.00000 0.00002 -0.00001 0.00000 2.04428 R17 2.04150 0.00000 0.00001 0.00000 0.00001 2.04151 R18 2.92607 -0.00000 0.00001 -0.00001 -0.00000 2.92606 R19 2.05572 0.00001 0.00001 0.00001 0.00002 2.05574 R20 2.06483 0.00000 0.00001 0.00000 0.00001 2.06484 R21 2.95077 0.00002 -0.00016 0.00015 -0.00001 2.95076 R22 2.79262 -0.00001 -0.00002 -0.00000 -0.00002 2.79260 R23 2.64203 0.00003 -0.00001 0.00005 0.00004 2.64207 R24 2.63741 -0.00003 0.00003 -0.00003 -0.00000 2.63741 R25 2.62013 -0.00000 0.00001 -0.00001 0.00001 2.62014 R26 2.04786 0.00000 0.00002 -0.00000 0.00001 2.04788 R27 2.63755 -0.00001 -0.00004 -0.00000 -0.00004 2.63751 R28 2.61846 -0.00001 0.00005 -0.00004 0.00002 2.61848 R29 2.06044 0.00000 0.00001 0.00000 0.00001 2.06045 R30 2.58810 0.00003 0.00003 0.00003 0.00005 2.58816 R31 2.60901 0.00000 -0.00002 0.00002 -0.00001 2.60901 R32 2.05104 0.00000 0.00001 0.00000 0.00001 2.05105 R33 2.65723 0.00001 0.00005 0.00000 0.00005 2.65728 R34 2.04439 0.00000 0.00001 -0.00000 0.00001 2.04440 R35 2.77882 0.00000 -0.00003 0.00001 -0.00002 2.77880 R36 2.64727 0.00000 -0.00001 0.00001 -0.00001 2.64727 R37 2.64876 0.00000 -0.00003 0.00002 -0.00000 2.64876 R38 2.61848 -0.00001 0.00003 -0.00003 -0.00001 2.61848 R39 2.04938 0.00000 -0.00001 0.00001 0.00000 2.04938 R40 2.64704 -0.00000 -0.00002 0.00001 -0.00001 2.64703 R41 2.04904 0.00001 -0.00000 0.00001 0.00001 2.04905 R42 2.64870 -0.00001 -0.00000 -0.00001 -0.00001 2.64869 R43 2.70163 0.00001 0.00001 0.00001 0.00003 2.70166 R44 2.61639 -0.00000 0.00002 -0.00002 0.00001 2.61639 R45 2.04938 0.00001 -0.00001 0.00001 0.00001 2.04939 R46 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 A1 1.55436 0.00000 -0.00000 0.00000 0.00000 1.55436 A2 1.90726 0.00000 -0.00004 0.00003 -0.00000 1.90726 A3 1.78744 -0.00001 0.00008 -0.00008 -0.00000 1.78743 A4 1.78577 -0.00002 0.00011 -0.00014 -0.00002 1.78575 A5 1.91614 0.00001 -0.00005 0.00007 0.00003 1.91617 A6 2.11306 -0.00001 0.00007 -0.00007 0.00000 2.11307 A7 2.25322 -0.00000 -0.00003 -0.00000 -0.00003 2.25318 A8 1.95692 0.00000 -0.00001 -0.00001 -0.00001 1.95691 A9 2.01027 0.00003 -0.00012 0.00014 0.00002 2.01029 A10 2.15149 -0.00001 0.00004 -0.00006 -0.00001 2.15147 A11 2.12140 -0.00001 0.00008 -0.00009 -0.00000 2.12140 A12 1.92513 -0.00000 -0.00002 0.00000 -0.00002 1.92511 A13 2.21701 -0.00001 0.00006 -0.00007 -0.00001 2.21700 A14 2.14104 0.00001 -0.00004 0.00007 0.00003 2.14107 A15 1.95359 -0.00000 -0.00001 -0.00003 -0.00004 1.95355 A16 1.87896 0.00000 -0.00005 0.00005 0.00000 1.87897 A17 1.90910 -0.00000 0.00002 -0.00005 -0.00003 1.90907 A18 1.92246 -0.00000 0.00005 -0.00003 0.00002 1.92247 A19 1.88524 0.00000 0.00003 0.00000 0.00004 1.88528 A20 1.91448 0.00000 -0.00004 0.00005 0.00001 1.91449 A21 1.83678 0.00000 0.00000 0.00006 0.00006 1.83685 A22 1.95682 0.00001 -0.00000 0.00008 0.00008 1.95691 A23 1.95652 0.00001 -0.00009 0.00016 0.00006 1.95658 A24 1.93383 -0.00000 0.00002 -0.00008 -0.00006 1.93377 A25 1.93476 0.00000 -0.00002 -0.00004 -0.00006 1.93469 A26 1.84723 -0.00002 0.00009 -0.00018 -0.00009 1.84715 A27 2.09310 0.00002 0.00005 0.00002 0.00008 2.09318 A28 2.12906 -0.00003 0.00002 -0.00008 -0.00006 2.12900 A29 2.05972 0.00001 -0.00006 0.00004 -0.00002 2.05970 A30 2.07212 -0.00002 0.00003 -0.00005 -0.00002 2.07210 A31 2.13891 0.00002 0.00004 0.00008 0.00012 2.13903 A32 2.07070 -0.00001 -0.00006 -0.00004 -0.00010 2.07060 A33 2.06353 0.00000 -0.00001 0.00000 -0.00001 2.06352 A34 2.09002 -0.00001 0.00004 -0.00005 -0.00001 2.09001 A35 2.12855 0.00001 -0.00002 0.00005 0.00003 2.12858 A36 2.08153 -0.00000 0.00005 -0.00004 0.00002 2.08155 A37 2.05896 0.00001 -0.00006 0.00007 0.00001 2.05897 A38 2.14149 -0.00001 0.00001 -0.00003 -0.00003 2.14146 A39 2.06685 0.00000 -0.00010 0.00005 -0.00005 2.06680 A40 2.04365 -0.00001 -0.00005 0.00001 -0.00004 2.04361 A41 2.08526 0.00001 -0.00001 0.00002 0.00001 2.08527 A42 2.15369 -0.00000 0.00007 -0.00004 0.00003 2.15372 A43 2.22792 0.00000 -0.00002 0.00004 0.00002 2.22794 A44 2.04222 0.00000 0.00004 -0.00001 0.00002 2.04225 A45 2.01303 -0.00000 -0.00001 -0.00003 -0.00005 2.01298 A46 1.96801 0.00000 0.00002 0.00001 0.00003 1.96804 A47 2.19025 0.00000 0.00000 0.00003 0.00004 2.19029 A48 2.12358 -0.00001 -0.00001 -0.00004 -0.00006 2.12352 A49 1.95043 -0.00001 0.00004 -0.00004 -0.00000 1.95043 A50 2.09933 0.00000 -0.00006 0.00002 -0.00004 2.09929 A51 2.23340 0.00001 0.00002 0.00002 0.00004 2.23344 A52 1.99500 0.00001 -0.00005 0.00004 -0.00001 1.99499 A53 2.10084 -0.00001 -0.00001 -0.00003 -0.00004 2.10080 A54 2.18729 0.00000 0.00006 -0.00001 0.00005 2.18734 A55 2.12181 0.00000 0.00000 0.00000 0.00000 2.12182 A56 2.07973 0.00000 -0.00001 0.00001 0.00000 2.07973 A57 2.08165 -0.00001 0.00000 -0.00001 -0.00001 2.08164 A58 2.10430 0.00000 -0.00001 0.00001 0.00000 2.10430 A59 2.10955 -0.00000 0.00002 -0.00001 0.00001 2.10956 A60 2.06933 -0.00000 -0.00001 -0.00000 -0.00002 2.06931 A61 2.08892 0.00000 0.00000 0.00001 0.00001 2.08893 A62 2.09928 -0.00000 -0.00001 0.00000 -0.00001 2.09927 A63 2.09498 -0.00000 0.00001 -0.00001 -0.00000 2.09498 A64 2.09805 -0.00000 0.00000 -0.00001 -0.00001 2.09804 A65 2.09194 0.00000 0.00000 0.00001 0.00001 2.09195 A66 2.09320 0.00000 -0.00000 0.00000 -0.00000 2.09320 A67 2.08799 0.00000 -0.00001 0.00001 0.00000 2.08799 A68 2.09444 -0.00000 0.00001 -0.00001 -0.00001 2.09443 A69 2.10076 -0.00000 0.00000 -0.00000 0.00000 2.10076 A70 2.10547 -0.00000 0.00001 -0.00001 0.00000 2.10547 A71 2.07955 -0.00000 0.00001 -0.00000 0.00001 2.07957 A72 2.09816 0.00000 -0.00002 0.00001 -0.00001 2.09815 A73 3.14182 0.00000 -0.00001 0.00004 0.00002 3.14184 A74 3.14170 -0.00003 0.00026 -0.00053 -0.00027 3.14143 D1 -0.00645 0.00001 0.00005 0.00007 0.00012 -0.00633 D2 3.08000 0.00000 0.00023 0.00004 0.00027 3.08027 D3 0.00139 -0.00000 -0.00000 -0.00005 -0.00006 0.00133 D4 3.13546 0.00000 0.00005 0.00002 0.00007 3.13553 D5 -2.86487 -0.00000 0.00104 -0.00040 0.00063 -2.86424 D6 -0.76119 0.00000 0.00106 -0.00041 0.00065 -0.76055 D7 1.31369 -0.00001 0.00111 -0.00048 0.00063 1.31432 D8 0.00226 -0.00001 -0.00001 -0.00013 -0.00014 0.00212 D9 3.13613 0.00000 -0.00002 -0.00000 -0.00003 3.13611 D10 -0.00512 0.00001 -0.00001 0.00011 0.00010 -0.00502 D11 3.13805 0.00000 0.00002 -0.00001 0.00001 3.13806 D12 -0.00461 -0.00000 -0.00003 -0.00002 -0.00005 -0.00466 D13 -3.10791 -0.00000 0.00008 -0.00004 0.00004 -3.10787 D14 0.00144 0.00001 0.00002 0.00010 0.00012 0.00156 D15 -3.13258 -0.00000 0.00004 -0.00003 0.00001 -3.13257 D16 0.00646 -0.00000 0.00002 -0.00006 -0.00004 0.00642 D17 -3.13663 0.00000 -0.00001 0.00006 0.00005 -3.13658 D18 3.10578 -0.00000 -0.00009 -0.00004 -0.00013 3.10565 D19 -0.03731 0.00000 -0.00012 0.00008 -0.00004 -0.03735 D20 1.78136 -0.00000 0.00002 0.00004 0.00006 1.78142 D21 -0.33379 0.00000 -0.00000 0.00006 0.00006 -0.33372 D22 -2.41306 -0.00000 0.00007 -0.00000 0.00006 -2.41300 D23 -1.31380 -0.00000 0.00015 0.00002 0.00016 -1.31363 D24 2.85425 0.00000 0.00013 0.00004 0.00016 2.85441 D25 0.77497 -0.00000 0.00020 -0.00003 0.00017 0.77514 D26 0.00989 -0.00000 -0.00008 -0.00006 -0.00014 0.00975 D27 -3.07895 -0.00000 -0.00025 -0.00004 -0.00029 -3.07924 D28 -0.00896 0.00000 0.00008 0.00002 0.00010 -0.00886 D29 -3.14049 0.00000 0.00002 0.00004 0.00005 -3.14044 D30 1.14836 -0.00000 0.00006 -0.00012 -0.00006 1.14830 D31 -0.97038 -0.00001 0.00005 -0.00021 -0.00016 -0.97054 D32 -3.01594 0.00001 -0.00006 0.00009 0.00002 -3.01592 D33 -3.04501 -0.00000 0.00002 -0.00009 -0.00007 -3.04507 D34 1.11944 -0.00001 0.00001 -0.00018 -0.00017 1.11926 D35 -0.92612 0.00001 -0.00010 0.00011 0.00001 -0.92611 D36 -0.95435 0.00000 0.00002 -0.00004 -0.00002 -0.95437 D37 -3.07309 -0.00001 0.00001 -0.00013 -0.00013 -3.07322 D38 1.16453 0.00001 -0.00010 0.00016 0.00006 1.16459 D39 -0.04326 -0.00000 0.00036 -0.00028 0.00008 -0.04318 D40 -3.12883 -0.00000 0.00017 -0.00006 0.00011 -3.12872 D41 2.00318 0.00000 0.00037 -0.00020 0.00017 2.00335 D42 -1.08239 0.00000 0.00019 0.00002 0.00021 -1.08218 D43 -2.18145 -0.00001 0.00041 -0.00040 0.00001 -2.18144 D44 1.01616 -0.00001 0.00023 -0.00018 0.00004 1.01620 D45 0.10315 -0.00000 -0.00036 -0.00009 -0.00045 0.10270 D46 -3.03278 -0.00000 -0.00031 0.00001 -0.00030 -3.03307 D47 -1.94370 -0.00001 -0.00029 -0.00024 -0.00053 -1.94422 D48 1.20356 -0.00001 -0.00024 -0.00014 -0.00037 1.20319 D49 2.24154 0.00000 -0.00035 -0.00001 -0.00037 2.24118 D50 -0.89438 0.00001 -0.00031 0.00009 -0.00022 -0.89460 D51 -3.10984 0.00000 -0.00024 0.00019 -0.00005 -3.10989 D52 -0.02705 -0.00000 -0.00010 0.00003 -0.00008 -0.02712 D53 -0.02207 0.00000 -0.00006 -0.00002 -0.00008 -0.02215 D54 3.06073 -0.00000 0.00008 -0.00019 -0.00011 3.06062 D55 0.05288 -0.00000 0.00015 0.00001 0.00015 0.05303 D56 -3.12589 -0.00000 0.00043 -0.00037 0.00006 -3.12583 D57 -3.03372 0.00000 -0.00004 0.00022 0.00018 -3.03354 D58 0.07070 -0.00000 0.00024 -0.00015 0.00009 0.07079 D59 3.13785 0.00000 -0.00022 0.00014 -0.00007 3.13778 D60 -0.05380 0.00000 -0.00010 0.00012 0.00002 -0.05378 D61 0.05272 0.00001 -0.00035 0.00030 -0.00005 0.05267 D62 -3.13893 0.00000 -0.00023 0.00027 0.00004 -3.13888 D63 -3.10794 -0.00000 0.00020 -0.00007 0.00013 -3.10781 D64 0.08509 -0.00000 0.00021 -0.00009 0.00012 0.08520 D65 0.08445 -0.00000 0.00008 -0.00005 0.00003 0.08448 D66 -3.00570 -0.00000 0.00009 -0.00007 0.00002 -3.00569 D67 -0.03645 -0.00000 0.00009 -0.00011 -0.00002 -0.03647 D68 3.05116 -0.00000 0.00008 -0.00009 -0.00001 3.05115 D69 3.06271 -0.00000 0.00003 -0.00016 -0.00013 3.06257 D70 -0.04087 0.00000 -0.00026 0.00022 -0.00004 -0.04091 D71 0.08003 0.00001 -0.00026 0.00036 0.00010 0.08013 D72 -3.12132 0.00001 -0.00006 0.00033 0.00027 -3.12105 D73 -3.06715 0.00001 -0.00030 0.00025 -0.00005 -3.06719 D74 0.01469 0.00000 -0.00011 0.00023 0.00012 0.01481 D75 0.00396 0.00000 -0.00004 0.00003 -0.00001 0.00395 D76 3.13491 0.00000 0.00003 0.00001 0.00004 3.13495 D77 -3.12939 -0.00000 -0.00010 -0.00005 -0.00015 -3.12953 D78 0.00156 -0.00000 -0.00003 -0.00007 -0.00010 0.00146 D79 -3.07035 -0.00001 -0.00113 -0.00048 -0.00161 -3.07196 D80 0.07128 -0.00001 -0.00111 -0.00042 -0.00153 0.06975 D81 0.08249 -0.00001 -0.00120 -0.00046 -0.00166 0.08082 D82 -3.05907 -0.00001 -0.00118 -0.00040 -0.00158 -3.06065 D83 -3.13872 0.00000 -0.00001 0.00004 0.00003 -3.13869 D84 0.00883 -0.00000 -0.00010 -0.00000 -0.00010 0.00873 D85 0.00284 -0.00000 -0.00003 -0.00002 -0.00005 0.00278 D86 -3.13280 -0.00000 -0.00012 -0.00006 -0.00018 -3.13298 D87 3.13899 -0.00000 0.00000 -0.00003 -0.00003 3.13896 D88 -0.00121 -0.00000 0.00000 -0.00004 -0.00004 -0.00125 D89 -0.00257 0.00000 0.00002 0.00003 0.00005 -0.00252 D90 3.14042 0.00000 0.00003 0.00002 0.00004 3.14046 D91 -0.00098 -0.00000 0.00002 0.00000 0.00002 -0.00096 D92 -3.14075 0.00000 -0.00002 0.00000 -0.00002 -3.14076 D93 3.13479 0.00000 0.00011 0.00004 0.00015 3.13494 D94 -0.00497 0.00000 0.00007 0.00004 0.00011 -0.00486 D95 -0.00117 0.00000 -0.00000 0.00002 0.00002 -0.00115 D96 3.14100 0.00000 -0.00002 0.00001 -0.00001 3.14099 D97 3.13860 0.00000 0.00003 0.00002 0.00005 3.13865 D98 -0.00242 0.00000 0.00001 0.00002 0.00003 -0.00239 D99 0.00143 -0.00000 -0.00001 -0.00001 -0.00002 0.00141 D100 -3.14101 -0.00000 0.00001 -0.00001 -0.00001 -3.14102 D101 -3.14073 -0.00000 0.00002 -0.00001 0.00001 -3.14073 D102 0.00001 -0.00000 0.00003 -0.00001 0.00002 0.00002 D103 0.00045 0.00000 -0.00001 -0.00001 -0.00002 0.00044 D104 3.14064 0.00000 -0.00001 0.00000 -0.00001 3.14063 D105 -3.14028 -0.00000 -0.00002 -0.00001 -0.00003 -3.14031 D106 -0.00010 -0.00000 -0.00002 0.00000 -0.00002 -0.00012 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.007541 0.000006 NO RMS Displacement 0.001261 0.000004 NO Predicted change in Energy=-7.030687D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189960 5.357962 7.720543 2 9 0 -0.342526 7.426242 1.459120 3 9 0 2.954249 10.150161 4.815329 4 8 0 2.721843 5.926521 5.046847 5 1 0 1.776851 5.735957 4.977035 6 7 0 5.157943 6.082664 1.636430 7 7 0 4.908940 8.145231 2.529202 8 7 0 4.744630 7.194870 3.474561 9 7 0 1.879475 7.728710 8.746276 10 7 0 -0.096500 9.143591 15.946982 11 6 0 5.155076 7.428055 1.448810 12 6 0 4.891481 5.975278 2.924907 13 6 0 4.410880 7.545644 4.831106 14 6 0 2.909763 7.317620 5.134775 15 6 0 2.014298 8.097227 4.120596 16 6 0 1.195485 7.395896 3.230415 17 6 0 0.439451 8.112102 2.315046 18 6 0 0.425058 9.507656 2.299838 19 6 0 1.263120 10.203059 3.156614 20 6 0 2.048133 9.489017 4.022457 21 6 0 2.557602 7.842993 6.470364 22 6 0 2.200018 7.122660 7.592587 23 6 0 1.761064 5.505463 9.339087 24 6 0 1.639322 6.852074 9.725278 25 6 0 1.269867 7.321160 11.069065 26 6 0 1.093011 6.428935 12.134479 27 6 0 0.741426 6.893476 13.391691 28 6 0 0.562588 8.267257 13.598668 29 6 0 0.739519 9.168836 12.540177 30 6 0 1.090528 8.693973 11.287885 31 6 0 0.199100 8.750525 14.894140 32 1 0 5.346029 7.894154 0.491445 33 1 0 4.797372 5.063037 3.495914 34 1 0 1.168674 6.313215 3.192126 35 1 0 -0.287912 10.004570 1.641358 36 1 0 2.573259 8.920966 6.595891 37 1 0 1.607165 4.622705 9.945267 38 1 0 1.232911 5.362439 11.996190 39 1 0 0.606489 6.198778 14.213225 40 1 0 0.600718 10.231811 12.704305 41 1 0 1.228924 9.382839 10.462254 42 1 0 4.667115 8.593239 4.973610 43 1 0 4.992603 6.927434 5.519097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.063759 0.000000 3 F 5.655933 5.436230 0.000000 4 O 2.784746 4.950889 4.236360 0.000000 5 H 2.800067 4.441233 4.571390 0.966539 0.000000 6 N 6.808123 5.664962 5.613038 4.194032 4.765672 7 N 6.489356 5.407395 3.614822 4.005571 4.648276 8 N 5.284783 5.476741 3.706328 2.858751 3.632295 9 N 2.601726 7.624396 4.740348 4.200386 4.264829 10 N 9.339871 14.591366 11.585938 11.709208 11.638778 11 C 7.239602 5.497612 4.856640 4.595769 5.169523 12 C 5.538720 5.625714 4.975561 3.035183 3.737569 13 C 4.250563 5.829186 2.984213 2.349670 3.199120 14 C 3.323338 4.909137 2.850844 1.406486 1.951930 15 C 4.527035 3.617775 2.362350 2.463843 2.522987 16 C 5.030249 2.346036 3.631966 2.790745 2.478723 17 C 6.314188 1.347034 4.090147 4.177177 3.810629 18 C 7.051162 2.372399 3.624542 5.064169 4.818759 19 C 6.720376 3.629091 2.369398 4.897921 4.851068 20 C 5.546312 4.067061 1.373609 3.767577 3.882045 21 C 2.805973 5.804911 2.866966 2.392957 2.698000 22 C 1.769360 6.646512 4.177055 2.860742 2.990506 23 C 1.680890 8.379043 6.592518 4.418564 4.368165 24 C 2.560182 8.519787 6.059208 4.890421 4.879594 25 C 3.989150 9.744840 7.067504 6.349832 6.315278 26 C 4.672591 10.817518 8.419126 7.289722 7.223355 27 C 6.051279 11.993542 9.436979 8.630961 8.556774 28 C 6.757565 12.202260 9.295827 9.125517 9.067219 29 C 6.313114 11.269307 8.095758 8.401917 8.370294 30 C 5.006361 10.013262 6.891148 7.019298 7.003408 31 C 8.181290 13.510990 10.541928 10.550281 10.484555 32 H 8.285705 5.789213 5.431956 5.613343 6.125142 33 H 4.973236 6.012638 5.569272 2.731084 3.430756 34 H 4.739419 2.554577 4.532683 2.449868 1.972057 35 H 8.042842 2.585337 4.539482 6.106264 5.797504 36 H 3.755897 6.092817 2.196923 3.374658 3.660497 37 H 2.414466 9.147448 7.660526 5.190083 5.094256 38 H 4.381452 10.852241 8.800571 7.129409 7.050101 39 H 6.735672 12.848132 10.461637 9.411235 9.321542 40 H 7.149684 11.628204 8.232965 9.037221 9.017022 41 H 4.963890 9.346345 5.954267 6.595573 6.609659 42 H 4.914159 6.229770 2.320123 3.301641 4.064197 43 H 3.894151 6.722784 3.877647 2.526103 3.471960 6 7 8 9 10 6 N 0.000000 7 N 2.261244 0.000000 8 N 2.187819 1.350514 0.000000 9 N 8.000482 6.928431 6.023709 0.000000 10 N 15.548966 14.355765 13.520183 7.599772 0.000000 11 C 1.358413 1.319913 2.080026 8.004559 15.515125 12 C 1.320116 2.205807 1.345767 6.784912 14.300091 13 C 3.592265 2.430295 1.440363 4.665841 12.100934 14 C 4.337953 3.386835 2.477521 3.778019 11.369944 15 C 4.484645 3.303603 2.947257 4.642294 12.058763 16 C 4.468382 3.852655 3.563208 5.568063 12.900959 17 C 5.181052 4.474740 4.551962 6.601619 13.681407 18 C 5.879700 4.691908 5.038616 6.843722 13.661958 19 C 5.870115 4.233238 4.612072 6.143827 12.905990 20 C 5.193002 3.495681 3.582512 5.043966 12.120771 21 C 5.764325 4.599228 3.765368 2.377538 9.926837 22 C 6.731026 5.832819 4.841323 1.342029 8.896857 23 C 8.438179 7.953114 6.793263 2.303970 7.768578 24 C 8.854498 8.009130 6.987983 1.335893 6.853739 25 C 10.277432 9.319400 8.352630 2.435790 5.383520 26 C 11.262886 10.477038 9.429483 3.713201 4.829024 27 C 12.583688 11.701655 10.698876 4.855168 3.506372 28 C 12.999417 11.892802 11.006227 5.056672 2.591706 29 C 12.163002 10.892725 10.105585 4.215110 3.507975 30 C 10.794136 9.570576 8.754873 2.830892 4.828911 31 C 14.403974 13.245402 12.389055 6.454766 1.162048 32 H 2.151247 2.099176 3.122445 8.954697 16.433376 33 H 2.151123 3.232166 2.132592 6.571624 13.986780 34 H 4.288077 4.217267 3.693853 5.775591 13.126235 35 H 6.711089 5.590410 6.048267 7.768974 14.332788 36 H 6.271586 4.753433 4.175758 2.554793 9.727286 37 H 9.152937 8.849176 7.637391 3.340509 7.704640 38 H 11.101767 10.530004 9.397241 4.071760 5.627895 39 H 13.375537 12.602229 11.551421 5.817966 3.488844 40 H 12.668132 11.244880 10.563295 4.854558 3.490744 41 H 10.208991 8.832186 8.122515 2.470615 5.647675 42 H 4.204838 2.496862 2.051485 4.769838 11.975384 43 H 3.976943 3.229474 2.076810 4.555029 11.813175 11 12 13 14 15 11 C 0.000000 12 C 2.087799 0.000000 13 C 3.465196 2.516073 0.000000 14 C 4.317402 3.257699 1.548405 0.000000 15 C 4.177405 3.769684 2.559818 1.561474 0.000000 16 C 4.342063 3.971382 3.594913 2.563487 1.398121 17 C 4.843078 4.975793 4.735365 3.832038 2.395908 18 C 5.236607 5.728641 5.113079 4.359688 2.798241 19 C 5.075880 5.576094 4.446816 3.866563 2.434761 20 C 4.530377 4.651408 3.164361 2.587397 1.395656 21 C 5.668779 4.637415 2.492032 1.477780 2.425124 22 C 6.824341 5.508874 3.562668 2.565656 3.610955 23 C 8.801826 7.152757 5.612998 4.720134 5.832153 24 C 9.010671 7.588831 5.667052 4.785758 5.753562 25 C 10.375721 9.014144 6.987738 6.156710 7.031194 26 C 11.475284 9.972482 8.099046 7.286029 8.237372 27 C 12.743567 11.296885 9.336692 8.547412 9.435169 28 C 13.015923 11.744005 9.602094 8.834508 9.590110 29 C 12.064240 10.949476 8.691571 7.935802 8.582701 30 C 10.720564 9.580081 7.350741 6.562373 7.251172 31 C 14.390536 13.152299 10.975221 10.229669 10.944907 32 H 1.081785 3.132162 4.452934 5.275252 4.930761 33 H 3.148316 1.080319 2.845251 3.366315 4.164377 34 H 4.491483 3.747652 3.836279 2.795372 2.181705 35 H 6.025083 6.686464 6.188656 5.445070 3.883910 36 H 5.948697 5.246651 2.895310 2.195180 2.667971 37 H 9.625354 7.867759 6.523728 5.665701 6.794472 38 H 11.441039 9.800453 8.136602 7.328956 8.373447 39 H 13.606288 12.076309 10.213305 9.432664 10.365674 40 H 12.461517 11.496319 9.149868 8.433386 8.957383 41 H 10.023873 9.046402 6.723835 5.955870 6.518147 42 H 3.744326 3.331853 1.087850 2.177490 2.830389 43 H 4.104175 2.765257 1.092665 2.153641 3.492065 16 17 18 19 20 16 C 0.000000 17 C 1.386520 0.000000 18 C 2.432912 1.395711 0.000000 19 C 2.808948 2.399744 1.385640 0.000000 20 C 2.394889 2.720111 2.366883 1.369593 0.000000 21 C 3.542955 4.671793 4.971130 4.269255 2.993527 22 C 4.484673 5.650755 6.070575 5.481286 4.285854 23 C 6.419462 7.607784 8.206917 7.780638 6.649637 24 C 6.532685 7.611760 7.978954 7.383629 6.296250 25 C 7.839360 8.828818 9.077104 8.420943 7.413501 26 C 8.957001 9.984060 10.326899 9.740381 8.722458 27 C 10.183817 11.147569 11.400141 10.769508 9.809530 28 C 10.424034 11.285360 11.367544 10.643052 9.767464 29 C 9.488039 10.283969 10.250767 9.454895 8.623604 30 C 8.162037 9.015227 9.049305 8.271923 7.371266 31 C 11.784324 12.597577 12.619063 11.874827 11.052502 32 H 4.997723 5.239039 5.485401 5.394841 5.088000 33 H 4.299571 5.448185 6.348414 6.247070 5.236875 34 H 1.083690 2.130030 3.399058 3.891153 3.398325 35 H 3.395696 2.136434 1.090343 2.177407 3.375283 36 H 3.943416 4.851085 4.838909 3.897288 2.687192 37 H 7.276627 8.471110 9.149464 8.794574 7.678224 38 H 8.998620 10.095285 10.576138 10.078225 9.015190 39 H 11.063550 12.052194 12.365694 11.777695 10.805359 40 H 9.907106 10.604521 10.431116 9.570685 8.832964 41 H 7.499904 8.283420 8.202854 7.351620 6.492563 42 H 4.065043 5.017231 5.097084 4.180930 2.926803 43 H 4.458209 5.692150 6.154968 5.497280 4.179897 21 22 23 24 25 21 C 0.000000 22 C 1.380626 0.000000 23 C 3.785246 2.420386 0.000000 24 C 3.524148 2.221703 1.406174 0.000000 25 C 4.804021 3.604231 2.555554 1.470477 0.000000 26 C 6.018869 4.726045 3.018827 2.506343 1.400874 27 C 7.218368 5.984114 4.403390 3.774986 2.420073 28 C 7.414364 6.329635 5.216117 4.262071 2.791815 29 C 6.473478 5.549643 4.971000 3.755088 2.420609 30 C 5.107346 4.165959 3.796581 2.476996 1.401664 31 C 8.794666 7.743791 6.620331 5.691704 4.221472 32 H 6.597380 7.805050 9.840660 10.004463 11.350307 33 H 4.646728 5.269823 6.599817 7.209640 8.654192 34 H 3.875073 4.591616 6.228043 6.572211 7.941812 35 H 6.007385 7.064866 9.148513 8.888320 9.925172 36 H 1.085370 2.089645 4.455384 3.865956 4.926206 37 H 4.832031 3.483726 1.081850 2.240427 2.942507 38 H 6.200218 4.839978 2.712858 2.746129 2.167374 39 H 8.152434 6.872099 5.056773 4.651367 3.403756 40 H 6.956857 6.193080 5.916880 4.623410 3.404946 41 H 4.480145 3.779738 4.071698 2.667645 2.149515 42 H 2.693175 3.886928 6.085793 5.897248 7.093241 43 H 2.769907 3.483677 5.201650 5.379789 6.694470 26 27 28 29 30 26 C 0.000000 27 C 1.385638 0.000000 28 C 2.409278 1.400748 0.000000 29 C 2.792240 2.429474 1.401625 0.000000 30 C 2.418083 2.790996 2.408428 1.384535 0.000000 31 C 3.715453 2.449511 1.429658 2.451159 3.715228 32 H 12.481797 13.733902 13.957786 12.962125 11.632374 33 H 9.498041 10.850236 11.413416 10.729513 9.361582 34 H 8.943422 10.224988 10.605740 9.783906 8.438924 35 H 11.171289 12.198720 12.112756 10.978994 9.832255 36 H 6.251185 7.324564 7.314986 6.225639 4.925934 37 H 2.884350 4.217078 5.265096 5.306004 4.317958 38 H 1.084485 2.129097 3.384557 3.876598 3.408971 39 H 2.147292 1.084312 2.158289 3.411456 3.875295 40 H 3.876715 3.411272 2.158891 1.084490 2.147348 41 H 3.397110 3.875072 3.394940 2.145478 1.084138 42 H 8.290747 9.442686 9.557460 8.544605 7.257561 43 H 7.695362 8.947145 9.311263 8.509299 7.185107 31 32 33 34 35 31 C 0.000000 32 H 15.318677 0.000000 33 H 12.832040 4.164502 0.000000 34 H 11.992402 5.219515 3.850023 0.000000 35 H 13.320887 6.125149 7.329273 4.260590 0.000000 36 H 8.632881 6.782835 5.425878 4.512077 5.823048 37 H 6.596431 10.679711 7.208708 6.975314 10.075251 38 H 4.576681 12.477439 9.222241 8.855487 11.449228 39 H 2.672270 14.615909 11.563485 11.036022 13.165707 40 H 2.674113 13.309266 11.363213 10.303374 11.100905 41 H 4.593688 10.889617 8.940045 7.891831 8.971931 42 H 10.881398 4.586877 3.829214 4.539965 6.135801 43 H 10.686102 5.131934 2.758145 4.518240 7.238057 36 37 38 39 40 36 H 0.000000 37 H 5.534140 0.000000 38 H 6.604762 2.212139 0.000000 39 H 8.324799 4.658415 2.450941 0.000000 40 H 6.551485 6.331453 4.961035 4.306069 0.000000 41 H 4.119385 4.803042 4.303090 4.959380 2.478344 42 H 2.668976 7.060156 8.458632 10.372686 8.887303 43 H 3.314646 6.030252 7.650962 9.765081 9.046257 41 42 43 41 H 0.000000 42 H 6.524557 0.000000 43 H 6.680501 1.782808 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): 0.3169840 0.0584914 0.0553558 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 2805.5770528479 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.001628 -0.000962 0.000577 Rot= 1.000000 0.000017 -0.000004 -0.000059 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 3.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2016 774. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 2383 1832. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291493 A.U. after 8 cycles NFock= 8 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 0.000011059 0.000010576 -0.000022921 2 9 -0.000007784 0.000006795 0.000008403 3 9 -0.000004720 0.000007062 0.000005226 4 8 0.000012133 0.000040461 -0.000006564 5 1 -0.000014081 -0.000004134 0.000010348 6 7 0.000001958 -0.000001405 0.000005214 7 7 -0.000003462 0.000014145 0.000016772 8 7 -0.000000654 0.000015799 -0.000008962 9 7 -0.000012583 -0.000006793 0.000005212 10 7 0.000000383 -0.000002318 -0.000007344 11 6 -0.000006295 -0.000032974 0.000014044 12 6 0.000001234 -0.000000426 -0.000021992 13 6 0.000013908 0.000010966 -0.000010524 14 6 0.000029595 -0.000070508 0.000015870 15 6 -0.000026032 0.000053500 -0.000013737 16 6 -0.000015243 -0.000021362 0.000004206 17 6 0.000022580 -0.000007502 0.000004919 18 6 -0.000004382 0.000006508 -0.000002840 19 6 -0.000008014 -0.000005167 -0.000013041 20 6 0.000003993 -0.000019639 0.000010806 21 6 -0.000006564 0.000017925 -0.000011053 22 6 -0.000007110 -0.000004986 -0.000009353 23 6 -0.000007953 -0.000003288 0.000036428 24 6 0.000006435 -0.000001275 -0.000019639 25 6 0.000004621 -0.000008418 0.000001526 26 6 -0.000008457 0.000007806 0.000014780 27 6 0.000006176 -0.000007589 -0.000014183 28 6 -0.000004301 0.000007488 0.000004440 29 6 0.000003967 -0.000011603 -0.000006308 30 6 0.000004988 0.000013739 0.000009377 31 6 0.000010108 0.000002560 0.000009933 32 1 -0.000003464 0.000000155 0.000002163 33 1 -0.000001145 -0.000003385 -0.000009316 34 1 -0.000000056 0.000001909 -0.000006874 35 1 0.000002579 0.000004783 0.000003583 36 1 0.000007634 -0.000002568 -0.000000619 37 1 0.000004794 0.000001122 -0.000000676 38 1 -0.000001779 0.000000487 0.000000441 39 1 0.000001372 -0.000000096 0.000003389 40 1 0.000001924 0.000002642 0.000001968 41 1 0.000001917 -0.000002041 0.000000416 42 1 -0.000006888 -0.000003817 -0.000001897 43 1 -0.000002390 -0.000005135 -0.000001622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070508 RMS 0.000013351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036117 RMS 0.000006917 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= -8.60D-08 DEPred=-7.03D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.67D-03 DXMaxT set to 1.40D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00140 0.00248 0.00848 0.01163 0.01178 Eigenvalues --- 0.01203 0.01479 0.01566 0.01724 0.01794 Eigenvalues --- 0.01803 0.01849 0.02033 0.02062 0.02074 Eigenvalues --- 0.02078 0.02114 0.02138 0.02143 0.02179 Eigenvalues --- 0.02181 0.02182 0.02208 0.02215 0.02220 Eigenvalues --- 0.02256 0.02287 0.02309 0.02393 0.02456 Eigenvalues --- 0.02488 0.02527 0.02537 0.03825 0.04508 Eigenvalues --- 0.05509 0.06105 0.06540 0.06732 0.07485 Eigenvalues --- 0.08494 0.08580 0.09394 0.11942 0.12877 Eigenvalues --- 0.15759 0.15953 0.15986 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16031 0.16058 0.16145 Eigenvalues --- 0.16338 0.17768 0.20943 0.22040 0.22212 Eigenvalues --- 0.22745 0.22998 0.23562 0.23601 0.23790 Eigenvalues --- 0.23891 0.24056 0.24568 0.24902 0.24982 Eigenvalues --- 0.25015 0.25085 0.25282 0.25866 0.26639 Eigenvalues --- 0.27424 0.28147 0.31506 0.32896 0.34347 Eigenvalues --- 0.34632 0.34929 0.34964 0.35297 0.35343 Eigenvalues --- 0.35368 0.35388 0.35443 0.35522 0.35732 Eigenvalues --- 0.35796 0.35879 0.36314 0.38597 0.39463 Eigenvalues --- 0.39966 0.41240 0.41722 0.41815 0.42470 Eigenvalues --- 0.43723 0.44306 0.44933 0.45559 0.45931 Eigenvalues --- 0.46676 0.46873 0.46962 0.47289 0.48364 Eigenvalues --- 0.49161 0.50164 0.51672 0.52333 0.53832 Eigenvalues --- 0.54009 0.54458 0.55335 0.56755 0.57504 Eigenvalues --- 0.60989 0.68484 1.26873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.16455702D-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: 2.75648 -1.08704 -0.58316 -0.08628 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00304349 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34361 -0.00001 -0.00014 -0.00001 -0.00014 3.34346 R2 3.17642 0.00003 -0.00007 0.00008 0.00001 3.17644 R3 2.54553 -0.00000 0.00004 -0.00001 0.00003 2.54555 R4 2.59575 0.00000 -0.00007 -0.00001 -0.00008 2.59567 R5 1.82649 0.00001 0.00003 -0.00000 0.00003 1.82652 R6 2.65787 -0.00004 -0.00005 -0.00006 -0.00011 2.65777 R7 2.56703 -0.00001 -0.00002 -0.00002 -0.00004 2.56699 R8 2.49466 -0.00002 0.00006 -0.00002 0.00004 2.49470 R9 2.55210 -0.00002 0.00000 -0.00001 -0.00001 2.55209 R10 2.49427 0.00001 0.00001 0.00001 0.00002 2.49429 R11 2.54313 0.00002 -0.00004 0.00002 -0.00002 2.54311 R12 2.72189 -0.00000 0.00002 0.00001 0.00003 2.72192 R13 2.53607 0.00001 0.00004 -0.00001 0.00003 2.53610 R14 2.52447 0.00000 -0.00006 0.00004 -0.00001 2.52446 R15 2.19595 -0.00001 -0.00002 0.00000 -0.00001 2.19594 R16 2.04428 -0.00000 0.00002 -0.00001 0.00001 2.04429 R17 2.04151 -0.00000 0.00002 -0.00002 0.00000 2.04151 R18 2.92606 0.00001 -0.00001 0.00002 0.00001 2.92608 R19 2.05574 -0.00000 0.00004 -0.00003 0.00001 2.05575 R20 2.06484 0.00000 0.00003 -0.00001 0.00002 2.06486 R21 2.95076 0.00003 -0.00008 0.00014 0.00006 2.95082 R22 2.79260 -0.00000 -0.00004 -0.00002 -0.00006 2.79254 R23 2.64207 0.00001 0.00008 -0.00002 0.00006 2.64212 R24 2.63741 -0.00001 0.00001 -0.00002 -0.00000 2.63740 R25 2.62014 -0.00001 0.00002 -0.00002 0.00000 2.62014 R26 2.04788 -0.00000 0.00004 -0.00001 0.00002 2.04790 R27 2.63751 0.00000 -0.00010 0.00005 -0.00005 2.63747 R28 2.61848 -0.00001 0.00005 -0.00004 0.00001 2.61849 R29 2.06045 -0.00000 0.00003 -0.00002 0.00001 2.06046 R30 2.58816 0.00000 0.00012 -0.00004 0.00008 2.58824 R31 2.60901 0.00001 -0.00001 0.00003 0.00002 2.60902 R32 2.05105 -0.00000 0.00003 -0.00002 0.00002 2.05107 R33 2.65728 -0.00000 0.00013 -0.00006 0.00007 2.65736 R34 2.04440 -0.00000 0.00002 -0.00001 0.00001 2.04441 R35 2.77880 0.00001 -0.00006 0.00006 -0.00000 2.77880 R36 2.64727 0.00000 -0.00002 0.00002 0.00000 2.64727 R37 2.64876 0.00001 -0.00001 0.00002 0.00000 2.64876 R38 2.61848 -0.00001 -0.00000 -0.00001 -0.00001 2.61846 R39 2.04938 -0.00000 0.00001 -0.00001 -0.00001 2.04937 R40 2.64703 0.00000 -0.00003 0.00001 -0.00002 2.64701 R41 2.04905 0.00000 0.00002 -0.00000 0.00001 2.04907 R42 2.64869 -0.00000 -0.00003 0.00001 -0.00002 2.64867 R43 2.70166 -0.00000 0.00006 -0.00003 0.00004 2.70170 R44 2.61639 -0.00001 0.00002 -0.00001 0.00001 2.61640 R45 2.04939 0.00000 0.00001 -0.00000 0.00001 2.04940 R46 2.04872 -0.00000 0.00001 -0.00001 -0.00000 2.04872 A1 1.55436 0.00001 -0.00000 0.00003 0.00003 1.55439 A2 1.90726 0.00000 -0.00002 0.00004 0.00001 1.90727 A3 1.78743 -0.00001 0.00002 -0.00002 -0.00001 1.78743 A4 1.78575 -0.00002 -0.00002 0.00000 -0.00001 1.78574 A5 1.91617 0.00000 0.00005 -0.00003 0.00002 1.91619 A6 2.11307 -0.00001 0.00003 -0.00001 0.00001 2.11308 A7 2.25318 0.00001 -0.00008 0.00004 -0.00004 2.25315 A8 1.95691 0.00001 -0.00003 0.00004 0.00001 1.95692 A9 2.01029 0.00002 -0.00000 0.00002 0.00002 2.01031 A10 2.15147 -0.00001 -0.00002 0.00000 -0.00001 2.15146 A11 2.12140 -0.00001 0.00002 -0.00002 -0.00000 2.12139 A12 1.92511 0.00001 -0.00004 0.00003 -0.00001 1.92510 A13 2.21700 -0.00001 -0.00000 -0.00004 -0.00004 2.21696 A14 2.14107 0.00001 0.00005 0.00001 0.00005 2.14113 A15 1.95355 0.00001 -0.00010 0.00007 -0.00003 1.95352 A16 1.87897 -0.00000 -0.00000 -0.00002 -0.00002 1.87895 A17 1.90907 -0.00000 -0.00006 0.00004 -0.00003 1.90904 A18 1.92247 -0.00001 0.00005 -0.00004 0.00000 1.92248 A19 1.88528 -0.00000 0.00010 -0.00005 0.00006 1.88534 A20 1.91449 0.00000 0.00001 0.00001 0.00001 1.91450 A21 1.83685 -0.00000 0.00011 0.00003 0.00014 1.83698 A22 1.95691 0.00000 0.00014 -0.00007 0.00007 1.95698 A23 1.95658 0.00000 0.00016 -0.00006 0.00010 1.95668 A24 1.93377 0.00001 -0.00011 0.00006 -0.00005 1.93372 A25 1.93469 0.00001 -0.00015 0.00014 -0.00001 1.93469 A26 1.84715 -0.00002 -0.00015 -0.00009 -0.00024 1.84690 A27 2.09318 -0.00001 0.00017 -0.00014 0.00003 2.09321 A28 2.12900 0.00000 -0.00011 0.00008 -0.00003 2.12897 A29 2.05970 0.00001 -0.00006 0.00006 0.00000 2.05971 A30 2.07210 -0.00001 -0.00002 -0.00002 -0.00004 2.07206 A31 2.13903 0.00001 0.00026 -0.00005 0.00021 2.13923 A32 2.07060 0.00000 -0.00023 0.00006 -0.00017 2.07043 A33 2.06352 0.00000 -0.00002 -0.00000 -0.00002 2.06350 A34 2.09001 -0.00001 -0.00002 -0.00001 -0.00003 2.08998 A35 2.12858 0.00001 0.00005 -0.00001 0.00005 2.12863 A36 2.08155 -0.00000 0.00005 -0.00004 0.00001 2.08156 A37 2.05897 0.00001 0.00001 0.00004 0.00004 2.05901 A38 2.14146 -0.00000 -0.00006 -0.00000 -0.00006 2.14140 A39 2.06680 0.00000 -0.00012 0.00009 -0.00003 2.06677 A40 2.04361 0.00001 -0.00010 0.00010 -0.00000 2.04360 A41 2.08527 -0.00000 0.00001 -0.00001 0.00000 2.08527 A42 2.15372 -0.00000 0.00008 -0.00008 0.00000 2.15373 A43 2.22794 -0.00001 0.00008 -0.00005 0.00003 2.22797 A44 2.04225 0.00000 0.00005 -0.00000 0.00005 2.04229 A45 2.01298 0.00001 -0.00013 0.00005 -0.00008 2.01290 A46 1.96804 -0.00001 0.00006 -0.00005 0.00002 1.96805 A47 2.19029 -0.00000 0.00010 -0.00003 0.00007 2.19036 A48 2.12352 0.00001 -0.00015 0.00007 -0.00007 2.12345 A49 1.95043 -0.00001 0.00001 -0.00004 -0.00003 1.95040 A50 2.09929 0.00000 -0.00010 0.00002 -0.00009 2.09920 A51 2.23344 0.00001 0.00009 0.00002 0.00012 2.23356 A52 1.99499 0.00000 -0.00004 0.00001 -0.00003 1.99496 A53 2.10080 -0.00000 -0.00009 0.00001 -0.00007 2.10073 A54 2.18734 -0.00000 0.00013 -0.00002 0.00011 2.18745 A55 2.12182 0.00001 0.00000 0.00003 0.00004 2.12185 A56 2.07973 -0.00000 0.00001 -0.00001 0.00000 2.07973 A57 2.08164 -0.00001 -0.00001 -0.00002 -0.00004 2.08160 A58 2.10430 0.00000 0.00000 0.00002 0.00002 2.10432 A59 2.10956 -0.00000 0.00003 -0.00001 0.00003 2.10959 A60 2.06931 -0.00000 -0.00004 -0.00001 -0.00005 2.06926 A61 2.08893 0.00000 0.00002 -0.00001 0.00001 2.08894 A62 2.09927 0.00000 -0.00002 0.00001 -0.00001 2.09926 A63 2.09498 -0.00000 -0.00000 -0.00000 -0.00000 2.09498 A64 2.09804 -0.00000 -0.00002 -0.00000 -0.00002 2.09802 A65 2.09195 0.00000 0.00002 -0.00000 0.00002 2.09196 A66 2.09320 0.00000 -0.00000 0.00001 0.00000 2.09321 A67 2.08799 0.00000 0.00001 0.00001 0.00001 2.08801 A68 2.09443 -0.00000 -0.00001 -0.00000 -0.00001 2.09442 A69 2.10076 -0.00000 0.00000 -0.00001 -0.00000 2.10076 A70 2.10547 0.00000 0.00000 0.00001 0.00001 2.10548 A71 2.07957 -0.00000 0.00003 -0.00001 0.00002 2.07958 A72 2.09815 0.00000 -0.00003 0.00001 -0.00003 2.09813 A73 3.14184 0.00000 0.00003 -0.00001 0.00002 3.14186 A74 3.14143 -0.00001 0.00039 -0.00036 0.00003 3.14146 D1 -0.00633 0.00000 0.00002 0.00001 0.00003 -0.00630 D2 3.08027 0.00000 0.00047 -0.00013 0.00034 3.08061 D3 0.00133 -0.00000 0.00013 -0.00003 0.00009 0.00143 D4 3.13553 0.00000 0.00021 0.00008 0.00029 3.13582 D5 -2.86424 -0.00001 0.00172 -0.00063 0.00109 -2.86315 D6 -0.76055 0.00000 0.00174 -0.00058 0.00115 -0.75939 D7 1.31432 -0.00002 0.00175 -0.00079 0.00096 1.31528 D8 0.00212 0.00000 -0.00010 0.00006 -0.00004 0.00208 D9 3.13611 0.00000 -0.00008 0.00008 0.00000 3.13611 D10 -0.00502 -0.00000 0.00009 -0.00011 -0.00002 -0.00504 D11 3.13806 -0.00000 -0.00004 0.00003 -0.00001 3.13805 D12 -0.00466 0.00000 -0.00001 -0.00007 -0.00008 -0.00475 D13 -3.10787 -0.00000 0.00019 -0.00012 0.00007 -3.10780 D14 0.00156 -0.00000 0.00007 0.00001 0.00007 0.00163 D15 -3.13257 -0.00000 0.00005 -0.00001 0.00004 -3.13254 D16 0.00642 0.00000 -0.00005 0.00012 0.00007 0.00649 D17 -3.13658 0.00000 0.00007 -0.00001 0.00006 -3.13652 D18 3.10565 0.00000 -0.00027 0.00017 -0.00010 3.10555 D19 -0.03735 0.00000 -0.00015 0.00004 -0.00011 -0.03746 D20 1.78142 0.00000 0.00014 -0.00002 0.00012 1.78154 D21 -0.33372 0.00000 0.00014 0.00001 0.00015 -0.33358 D22 -2.41300 -0.00000 0.00017 -0.00001 0.00016 -2.41284 D23 -1.31363 -0.00000 0.00038 -0.00007 0.00031 -1.31333 D24 2.85441 0.00000 0.00038 -0.00005 0.00033 2.85474 D25 0.77514 -0.00000 0.00040 -0.00006 0.00034 0.77548 D26 0.00975 -0.00000 -0.00016 0.00002 -0.00015 0.00960 D27 -3.07924 -0.00000 -0.00060 0.00015 -0.00045 -3.07969 D28 -0.00886 0.00000 0.00027 -0.00005 0.00022 -0.00864 D29 -3.14044 0.00000 0.00008 -0.00003 0.00006 -3.14038 D30 1.14830 -0.00000 -0.00002 0.00021 0.00019 1.14850 D31 -0.97054 -0.00001 -0.00020 0.00025 0.00005 -0.97049 D32 -3.01592 0.00001 0.00015 0.00023 0.00039 -3.01553 D33 -3.04507 0.00000 -0.00005 0.00021 0.00015 -3.04492 D34 1.11926 -0.00001 -0.00023 0.00024 0.00001 1.11928 D35 -0.92611 0.00001 0.00012 0.00023 0.00035 -0.92576 D36 -0.95437 0.00000 0.00005 0.00016 0.00021 -0.95416 D37 -3.07322 -0.00001 -0.00013 0.00019 0.00007 -3.07315 D38 1.16459 0.00001 0.00022 0.00018 0.00040 1.16499 D39 -0.04318 -0.00001 0.00024 -0.00002 0.00022 -0.04296 D40 -3.12872 -0.00001 0.00023 -0.00011 0.00012 -3.12860 D41 2.00335 -0.00000 0.00039 0.00001 0.00040 2.00375 D42 -1.08218 -0.00000 0.00038 -0.00008 0.00030 -1.08188 D43 -2.18144 0.00000 0.00006 0.00016 0.00022 -2.18123 D44 1.01620 0.00000 0.00005 0.00007 0.00012 1.01632 D45 0.10270 -0.00000 -0.00102 -0.00002 -0.00104 0.10166 D46 -3.03307 0.00000 -0.00070 0.00004 -0.00066 -3.03373 D47 -1.94422 -0.00000 -0.00116 -0.00011 -0.00127 -1.94549 D48 1.20319 -0.00000 -0.00084 -0.00005 -0.00089 1.20230 D49 2.24118 -0.00001 -0.00085 -0.00021 -0.00106 2.24012 D50 -0.89460 -0.00001 -0.00053 -0.00014 -0.00068 -0.89528 D51 -3.10989 0.00000 -0.00018 0.00006 -0.00011 -3.11000 D52 -0.02712 -0.00000 -0.00019 0.00001 -0.00018 -0.02730 D53 -0.02215 0.00000 -0.00017 0.00015 -0.00002 -0.02217 D54 3.06062 -0.00000 -0.00019 0.00010 -0.00009 3.06053 D55 0.05303 -0.00001 0.00039 -0.00028 0.00011 0.05314 D56 -3.12583 -0.00000 0.00025 -0.00002 0.00023 -3.12560 D57 -3.03354 -0.00001 0.00037 -0.00036 0.00001 -3.03353 D58 0.07079 -0.00000 0.00024 -0.00011 0.00013 0.07092 D59 3.13778 0.00000 -0.00027 0.00022 -0.00005 3.13773 D60 -0.05378 -0.00000 0.00003 -0.00011 -0.00008 -0.05386 D61 0.05267 0.00001 -0.00027 0.00028 0.00000 0.05267 D62 -3.13888 0.00000 0.00003 -0.00006 -0.00003 -3.13892 D63 -3.10781 -0.00001 0.00038 -0.00033 0.00005 -3.10776 D64 0.08520 -0.00000 0.00035 -0.00022 0.00013 0.08534 D65 0.08448 -0.00000 0.00007 0.00001 0.00008 0.08457 D66 -3.00569 0.00000 0.00005 0.00012 0.00017 -3.00552 D67 -0.03647 0.00000 -0.00002 0.00004 0.00003 -0.03644 D68 3.05115 -0.00000 0.00001 -0.00007 -0.00006 3.05109 D69 3.06257 0.00001 -0.00028 0.00027 -0.00001 3.06256 D70 -0.04091 0.00000 -0.00014 0.00001 -0.00013 -0.04104 D71 0.08013 0.00001 0.00007 0.00029 0.00036 0.08049 D72 -3.12105 0.00001 0.00057 0.00014 0.00070 -3.12035 D73 -3.06719 0.00000 -0.00024 0.00022 -0.00002 -3.06721 D74 0.01481 0.00000 0.00025 0.00007 0.00032 0.01513 D75 0.00395 0.00000 -0.00026 0.00005 -0.00020 0.00375 D76 3.13495 0.00000 -0.00006 0.00003 -0.00003 3.13493 D77 -3.12953 -0.00000 -0.00035 -0.00007 -0.00042 -3.12995 D78 0.00146 -0.00000 -0.00015 -0.00009 -0.00024 0.00122 D79 -3.07196 -0.00001 -0.00364 -0.00025 -0.00389 -3.07585 D80 0.06975 -0.00001 -0.00346 -0.00026 -0.00373 0.06602 D81 0.08082 -0.00001 -0.00384 -0.00023 -0.00408 0.07675 D82 -3.06065 -0.00001 -0.00367 -0.00024 -0.00391 -3.06457 D83 -3.13869 0.00000 0.00005 -0.00001 0.00004 -3.13865 D84 0.00873 -0.00000 -0.00024 -0.00001 -0.00025 0.00847 D85 0.00278 -0.00000 -0.00012 0.00000 -0.00012 0.00266 D86 -3.13298 -0.00000 -0.00041 -0.00000 -0.00042 -3.13340 D87 3.13896 -0.00000 -0.00005 0.00001 -0.00005 3.13891 D88 -0.00125 -0.00000 -0.00007 0.00000 -0.00007 -0.00132 D89 -0.00252 0.00000 0.00012 -0.00000 0.00011 -0.00241 D90 3.14046 0.00000 0.00010 -0.00001 0.00009 3.14055 D91 -0.00096 0.00000 0.00006 -0.00000 0.00006 -0.00091 D92 -3.14076 -0.00000 -0.00004 0.00000 -0.00004 -3.14080 D93 3.13494 0.00000 0.00034 0.00000 0.00034 3.13528 D94 -0.00486 0.00000 0.00024 0.00001 0.00025 -0.00462 D95 -0.00115 0.00000 0.00001 0.00001 0.00002 -0.00113 D96 3.14099 0.00000 -0.00007 0.00002 -0.00004 3.14095 D97 3.13865 0.00000 0.00011 0.00000 0.00011 3.13877 D98 -0.00239 0.00000 0.00003 0.00002 0.00005 -0.00234 D99 0.00141 -0.00000 -0.00002 -0.00001 -0.00003 0.00139 D100 -3.14102 -0.00000 -0.00001 0.00000 -0.00001 -3.14102 D101 -3.14073 -0.00000 0.00006 -0.00003 0.00003 -3.14069 D102 0.00002 -0.00000 0.00007 -0.00001 0.00006 0.00008 D103 0.00044 -0.00000 -0.00005 0.00001 -0.00004 0.00040 D104 3.14063 0.00000 -0.00003 0.00001 -0.00001 3.14062 D105 -3.14031 -0.00000 -0.00005 -0.00001 -0.00006 -3.14037 D106 -0.00012 -0.00000 -0.00003 -0.00000 -0.00004 -0.00015 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.018271 0.000006 NO RMS Displacement 0.003044 0.000004 NO Predicted change in Energy=-1.028206D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191428 5.357573 7.720914 2 9 0 -0.344094 7.424226 1.461816 3 9 0 2.954093 10.149673 4.815320 4 8 0 2.724093 5.926008 5.047183 5 1 0 1.779229 5.734887 4.976953 6 7 0 5.157686 6.084458 1.634914 7 7 0 4.908242 8.146703 2.528311 8 7 0 4.745081 7.196056 3.473573 9 7 0 1.880713 7.728368 8.746368 10 7 0 -0.098398 9.144754 15.945843 11 6 0 5.154048 7.429870 1.447605 12 6 0 4.892123 5.976658 2.923564 13 6 0 4.411955 7.546340 4.830415 14 6 0 2.911185 7.317171 5.134968 15 6 0 2.014575 8.096312 4.121398 16 6 0 1.195351 7.394567 3.231872 17 6 0 0.438226 8.110453 2.317156 18 6 0 0.423052 9.505976 2.302025 19 6 0 1.261470 10.201817 3.158103 20 6 0 2.047662 9.488116 4.023226 21 6 0 2.559371 7.842495 6.470634 22 6 0 2.201658 7.122186 7.592841 23 6 0 1.761877 5.505166 9.339282 24 6 0 1.639945 6.851847 9.725312 25 6 0 1.269920 7.321194 11.068850 26 6 0 1.087880 6.428790 12.133241 27 6 0 0.735810 6.893608 13.390207 28 6 0 0.561632 8.267856 13.597990 29 6 0 0.743678 9.169607 12.540529 30 6 0 1.095137 8.694470 11.288463 31 6 0 0.197606 8.751428 14.893220 32 1 0 5.344143 7.896266 0.490209 33 1 0 4.798828 5.064219 3.494393 34 1 0 1.168935 6.311871 3.193392 35 1 0 -0.290809 10.002574 1.644258 36 1 0 2.575053 8.920467 6.596237 37 1 0 1.607962 4.622384 9.945434 38 1 0 1.223792 5.361865 11.994313 39 1 0 0.596820 6.198735 14.210926 40 1 0 0.608472 10.232955 12.705272 41 1 0 1.237448 9.383507 10.463642 42 1 0 4.667519 8.594105 4.972928 43 1 0 4.994607 6.928420 5.517896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.062310 0.000000 3 F 5.655825 5.436183 0.000000 4 O 2.784903 4.951089 4.236273 0.000000 5 H 2.800284 4.440558 4.571298 0.966554 0.000000 6 N 6.809290 5.665202 5.612199 4.194169 4.765017 7 N 6.490258 5.407995 3.614000 4.005834 4.647948 8 N 5.285931 5.477128 3.705641 2.858962 3.632003 9 N 2.601686 7.622792 4.740042 4.200448 4.265296 10 N 9.339995 14.587927 11.585168 11.709295 11.639124 11 C 7.240576 5.498163 4.855784 4.596003 5.169011 12 C 5.539998 5.625844 4.974812 3.035239 3.736973 13 C 4.251637 5.829440 2.983778 2.349754 3.199075 14 C 3.323430 4.909210 2.850804 1.406429 1.951900 15 C 4.526420 3.617788 2.362311 2.463882 2.522635 16 C 5.029215 2.346033 3.631953 2.790891 2.478055 17 C 6.312897 1.347048 4.090089 4.177325 3.810004 18 C 7.049877 2.372372 3.624523 5.064273 4.818254 19 C 6.719432 3.629082 2.369401 4.898003 4.850747 20 C 5.545715 4.067058 1.373567 3.767580 3.881800 21 C 2.805961 5.804594 2.866870 2.392963 2.698465 22 C 1.769285 6.645415 4.176896 2.860797 2.990972 23 C 1.680897 8.376895 6.592349 4.418720 4.368408 24 C 2.560196 8.517592 6.058932 4.890546 4.879949 25 C 3.989193 9.742215 7.067062 6.349932 6.315613 26 C 4.672682 10.812990 8.419008 7.289870 7.223013 27 C 6.051373 11.988922 9.436706 8.631081 8.556529 28 C 6.757663 12.199129 9.295182 9.125612 9.067565 29 C 6.313183 11.267984 8.094771 8.401977 8.371221 30 C 5.006410 10.012386 6.890204 7.019363 7.004446 31 C 8.181415 13.507683 10.541223 10.550383 10.484913 32 H 8.286595 5.789894 5.431092 5.613607 6.124626 33 H 4.974743 6.012540 5.568639 2.731000 3.430125 34 H 4.738631 2.554397 4.532787 2.450295 1.971410 35 H 8.041348 2.585344 4.539455 6.106384 5.796988 36 H 3.755833 6.092818 2.196881 3.374695 3.661056 37 H 2.414421 9.145087 7.660357 5.190188 5.094389 38 H 4.381584 10.846432 8.800852 7.129641 7.049184 39 H 6.735769 12.842388 10.461552 9.411368 9.320917 40 H 7.149751 11.628054 8.231660 9.037255 9.018325 41 H 4.963948 9.347348 5.952934 6.595638 6.611331 42 H 4.915037 6.229991 2.319582 3.301691 4.064155 43 H 3.895980 6.723045 3.877343 2.526190 3.472146 6 7 8 9 10 6 N 0.000000 7 N 2.261247 0.000000 8 N 2.187820 1.350508 0.000000 9 N 8.000860 6.928576 6.024145 0.000000 10 N 15.549743 14.355930 13.520882 7.599702 0.000000 11 C 1.358393 1.319923 2.080017 8.004734 15.515410 12 C 1.320137 2.205806 1.345757 6.785435 14.301115 13 C 3.592275 2.430313 1.440379 4.666369 12.101692 14 C 4.337825 3.386890 2.477515 3.777984 11.369814 15 C 4.484340 3.303600 2.947169 4.641514 12.057421 16 C 4.468417 3.853085 3.563483 5.566939 12.898915 17 C 5.181063 4.475147 4.552189 6.600116 13.678409 18 C 5.879505 4.692095 5.038670 6.842092 13.658557 19 C 5.869688 4.233093 4.611905 6.142485 12.903214 20 C 5.192414 3.495293 3.582140 5.043080 12.119087 21 C 5.764210 4.599092 3.765314 2.377512 9.926691 22 C 6.731410 5.833069 4.841780 1.342045 8.896835 23 C 8.439454 7.954034 6.794495 2.303974 7.768776 24 C 8.855389 8.009696 6.988890 1.335885 6.853778 25 C 10.278296 9.319853 8.353480 2.435730 5.383561 26 C 11.264846 10.478601 9.431525 3.713273 4.829043 27 C 12.585492 11.703000 10.700717 4.855190 3.506400 28 C 13.000235 11.893085 11.006989 5.056605 2.591719 29 C 12.162814 10.891943 10.105237 4.214935 3.507973 30 C 10.793862 9.569747 8.754418 2.830676 4.828921 31 C 14.404783 13.245631 12.389796 6.454711 1.162041 32 H 2.151224 2.099187 3.122440 8.954758 16.433399 33 H 2.151122 3.232181 2.132616 6.572391 13.988288 34 H 4.288438 4.217980 3.694470 5.774827 13.124647 35 H 6.711022 5.590700 6.048399 7.767077 14.328581 36 H 6.271177 4.752947 4.175362 2.554657 9.726910 37 H 9.154394 8.850220 7.638736 3.340552 7.705089 38 H 11.104720 10.532601 9.400359 4.071981 5.627880 39 H 13.377990 12.604223 11.553937 5.818037 3.488882 40 H 12.667209 11.243265 10.562128 4.854326 3.490723 41 H 10.207762 8.830282 8.120929 2.470284 5.647656 42 H 4.204870 2.496852 2.051493 4.770182 11.975894 43 H 3.976985 3.229441 2.076812 4.556236 11.814945 11 12 13 14 15 11 C 0.000000 12 C 2.087794 0.000000 13 C 3.465209 2.516058 0.000000 14 C 4.317382 3.257514 1.548413 0.000000 15 C 4.177273 3.769353 2.559806 1.561504 0.000000 16 C 4.342365 3.971353 3.595124 2.563562 1.398152 17 C 4.843376 4.975743 4.735528 3.832087 2.395906 18 C 5.236657 5.728437 5.113148 4.359730 2.798253 19 C 5.075594 5.575717 4.446768 3.866619 2.434801 20 C 4.529883 4.650866 3.164163 2.587401 1.395654 21 C 5.668636 4.637326 2.492006 1.477749 2.424899 22 C 6.824603 5.509355 3.563189 2.565655 3.610379 23 C 8.802834 7.154173 5.614195 4.720225 5.831313 24 C 9.011297 7.589887 5.668013 4.785794 5.752642 25 C 10.376253 9.015199 6.988644 6.156681 7.030107 26 C 11.476877 9.974710 8.101213 7.286253 8.235838 27 C 12.744966 11.298953 9.338636 8.547551 9.433586 28 C 13.016311 11.745046 9.602913 8.834418 9.588861 29 C 12.063624 10.949454 8.691208 7.935486 8.581894 30 C 10.719909 9.579934 7.350228 6.562048 7.250515 31 C 14.390879 13.153346 10.976020 10.229569 10.943615 32 H 1.081789 3.132161 4.452956 5.275265 4.930677 33 H 3.148305 1.080321 2.845268 3.366077 4.163987 34 H 4.492084 3.747973 3.836787 2.795671 2.181864 35 H 6.025275 6.686360 6.188754 5.445109 3.883922 36 H 5.948236 5.246271 2.894920 2.195188 2.667995 37 H 9.626516 7.869335 6.524976 5.665761 6.793593 38 H 11.443628 9.803729 8.139886 7.329469 8.371698 39 H 13.608321 12.079052 10.215932 9.432931 10.363851 40 H 12.460121 11.495545 9.148647 8.432899 8.956856 41 H 10.022244 9.045222 6.722047 5.955325 6.518040 42 H 3.744337 3.331872 1.087858 2.177505 2.830373 43 H 4.104162 2.765305 1.092675 2.153697 3.492101 16 17 18 19 20 16 C 0.000000 17 C 1.386520 0.000000 18 C 2.432922 1.395687 0.000000 19 C 2.808997 2.399734 1.385644 0.000000 20 C 2.394916 2.720095 2.366899 1.369637 0.000000 21 C 3.542706 4.671450 4.970748 4.268936 2.993279 22 C 4.483848 5.649710 6.069484 5.480418 4.285264 23 C 6.418041 7.605908 8.204994 7.779198 6.648761 24 C 6.531230 7.609796 7.976868 7.381990 6.295230 25 C 7.837676 8.826482 9.074562 8.418906 7.412236 26 C 8.954253 9.980259 10.322979 9.737504 8.720837 27 C 10.181056 11.143686 11.396055 10.766453 9.807791 28 C 10.422122 11.282607 11.364461 10.640546 9.765932 29 C 9.487142 10.282629 10.249044 9.453226 8.622428 30 C 8.161399 9.014264 9.048000 8.270581 7.370267 31 C 11.782343 12.594687 12.615798 11.872170 11.050891 32 H 4.998088 5.239430 5.485524 5.394575 5.087532 33 H 4.299358 5.447961 6.348099 6.246671 5.236357 34 H 1.083701 2.129935 3.398997 3.891206 3.398428 35 H 3.395717 2.136446 1.090350 2.177382 3.375293 36 H 3.943463 4.851050 4.838821 3.897194 2.687146 37 H 7.275105 8.469093 9.147414 8.793065 7.677319 38 H 8.995168 10.090551 10.571438 10.074977 9.013486 39 H 11.060193 12.047472 12.360824 11.774180 10.803435 40 H 9.906875 10.604101 10.430265 9.569525 8.831986 41 H 7.500409 8.284000 8.203062 7.351266 6.492021 42 H 4.065232 5.017366 5.097130 4.180849 2.926574 43 H 4.458424 5.692324 6.155058 5.497278 4.179781 21 22 23 24 25 21 C 0.000000 22 C 1.380635 0.000000 23 C 3.785267 2.420376 0.000000 24 C 3.524153 2.221719 1.406214 0.000000 25 C 4.803959 3.604216 2.555657 1.470476 0.000000 26 C 6.019050 4.726154 3.018867 2.506367 1.400876 27 C 7.218465 5.984179 4.403473 3.775005 2.420083 28 C 7.414249 6.329617 5.216285 4.262098 2.791843 29 C 6.473143 5.549527 4.971201 3.755097 2.420620 30 C 5.106986 4.165823 3.796776 2.476997 1.401665 31 C 8.794546 7.743783 6.620528 5.691751 4.221520 32 H 6.597222 7.805242 9.841549 10.004949 11.350667 33 H 4.646719 5.270465 6.601533 7.210999 8.655607 34 H 3.875105 4.591108 6.226903 6.571103 7.940514 35 H 6.006944 7.063616 9.146234 8.885849 9.922127 36 H 1.085378 2.089607 4.455316 3.865841 4.925983 37 H 4.832031 3.483702 1.081856 2.240532 2.942773 38 H 6.200671 4.840238 2.712795 2.746197 2.167390 39 H 8.152648 6.872213 5.056808 4.651387 3.403766 40 H 6.956365 6.192905 5.917113 4.623418 3.404959 41 H 4.479543 3.779519 4.071945 2.667665 2.149527 42 H 2.693015 3.887282 6.086818 5.898035 7.093958 43 H 2.770130 3.484754 5.203767 5.381633 6.696317 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.409272 1.400739 0.000000 29 C 2.792211 2.429442 1.401614 0.000000 30 C 2.418059 2.790976 2.408432 1.384539 0.000000 31 C 3.715470 2.449532 1.429678 2.451168 3.715250 32 H 12.483167 13.735064 13.957951 12.961322 11.631571 33 H 9.500678 10.852738 11.414893 10.729913 9.361814 34 H 8.940981 10.222575 10.604261 9.783479 8.438743 35 H 11.166534 12.193725 12.108989 10.976917 9.830700 36 H 6.251284 7.324547 7.314664 6.224999 4.925262 37 H 2.884456 4.217294 5.265495 5.306481 4.318402 38 H 1.084482 2.129057 3.384526 3.876566 3.408964 39 H 2.147286 1.084319 2.158284 3.411434 3.875282 40 H 3.876690 3.411245 2.158878 1.084495 2.147354 41 H 3.397100 3.875051 3.394929 2.145466 1.084137 42 H 8.292918 9.444607 9.558056 8.543788 7.256580 43 H 7.699022 8.950522 9.313070 8.509448 7.185001 31 32 33 34 35 31 C 0.000000 32 H 15.318775 0.000000 33 H 12.833550 4.164490 0.000000 34 H 11.990867 5.220140 3.850111 0.000000 35 H 13.316866 6.125442 7.329034 4.260511 0.000000 36 H 8.632540 6.782361 5.425612 4.512349 5.822904 37 H 6.596870 10.680760 7.210602 6.974036 10.072800 38 H 4.576665 12.479779 9.225948 8.852216 11.443506 39 H 2.672291 14.617686 11.566680 11.032958 13.159720 40 H 2.674107 13.307684 11.362887 10.303634 11.099902 41 H 4.593687 10.887891 8.939245 7.892792 8.972198 42 H 10.881960 4.586891 3.829283 4.540421 6.135865 43 H 10.687904 5.131913 2.758285 4.518763 7.238171 36 37 38 39 40 36 H 0.000000 37 H 5.534068 0.000000 38 H 6.605208 2.211859 0.000000 39 H 8.324946 4.658509 2.450881 0.000000 40 H 6.550601 6.331998 4.961008 4.306050 0.000000 41 H 4.118302 4.803552 4.303109 4.959367 2.478322 42 H 2.668344 7.061252 8.462061 10.375403 8.885428 43 H 3.314411 6.032434 7.656182 9.769429 9.045248 41 42 43 41 H 0.000000 42 H 6.521999 0.000000 43 H 6.678630 1.782831 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): 0.3169496 0.0584955 0.0553653 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 2805.6149573483 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.004007 -0.002370 0.001431 Rot= 1.000000 0.000041 -0.000011 -0.000149 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 36. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2790 1266. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3196 990. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291505 A.U. after 8 cycles NFock= 8 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 0.000015448 -0.000005216 -0.000019805 2 9 -0.000003317 0.000008216 0.000015179 3 9 0.000008706 0.000024823 0.000013099 4 8 -0.000010682 0.000020595 -0.000013145 5 1 0.000006601 -0.000001062 0.000017532 6 7 0.000000294 -0.000010667 0.000023070 7 7 0.000008714 0.000011019 0.000012056 8 7 -0.000014427 0.000012066 0.000003501 9 7 -0.000006269 -0.000015750 -0.000013918 10 7 -0.000005011 0.000002549 0.000007604 11 6 -0.000011718 -0.000018025 0.000007199 12 6 0.000010700 -0.000007034 -0.000042190 13 6 0.000017194 -0.000000555 -0.000017741 14 6 0.000059434 -0.000025851 0.000006761 15 6 -0.000036276 0.000033510 -0.000021977 16 6 -0.000014566 -0.000007804 0.000002849 17 6 0.000014044 -0.000034782 -0.000006992 18 6 0.000000626 0.000036475 0.000004478 19 6 0.000011334 -0.000017343 0.000003058 20 6 -0.000035962 -0.000017030 -0.000017565 21 6 -0.000023026 0.000009043 0.000007626 22 6 -0.000016557 0.000024492 0.000000534 23 6 -0.000015174 0.000016504 0.000037573 24 6 0.000014590 -0.000023651 -0.000023214 25 6 -0.000000027 -0.000013740 0.000009427 26 6 -0.000005382 0.000002337 0.000010314 27 6 0.000004487 -0.000015589 -0.000003750 28 6 -0.000009417 0.000013131 0.000019236 29 6 0.000003987 -0.000002544 -0.000012278 30 6 0.000003521 0.000017515 0.000012747 31 6 0.000020310 -0.000007540 -0.000018243 32 1 -0.000004478 0.000000681 0.000004710 33 1 -0.000000607 0.000001821 -0.000006334 34 1 0.000007267 0.000005776 0.000005146 35 1 0.000004959 -0.000002665 0.000004325 36 1 0.000007990 -0.000007732 -0.000007738 37 1 0.000005739 0.000004048 -0.000001948 38 1 -0.000002049 0.000006161 0.000002563 39 1 0.000001645 0.000002591 -0.000000407 40 1 0.000002492 -0.000000708 0.000000384 41 1 0.000001793 -0.000003866 0.000000675 42 1 -0.000006752 -0.000012981 -0.000002563 43 1 -0.000010176 -0.000001217 -0.000001838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059434 RMS 0.000014975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034147 RMS 0.000009213 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= -1.26D-07 DEPred=-1.03D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 8.59D-03 DXMaxT set to 1.40D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00094 0.00249 0.00835 0.01079 0.01182 Eigenvalues --- 0.01214 0.01482 0.01565 0.01732 0.01794 Eigenvalues --- 0.01807 0.01861 0.02034 0.02056 0.02074 Eigenvalues --- 0.02077 0.02131 0.02138 0.02143 0.02174 Eigenvalues --- 0.02180 0.02181 0.02209 0.02213 0.02215 Eigenvalues --- 0.02260 0.02299 0.02303 0.02402 0.02464 Eigenvalues --- 0.02477 0.02533 0.02549 0.03692 0.04528 Eigenvalues --- 0.05516 0.06073 0.06567 0.06861 0.07491 Eigenvalues --- 0.08494 0.08673 0.09423 0.11800 0.12883 Eigenvalues --- 0.15800 0.15932 0.15968 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16017 0.16063 0.16228 Eigenvalues --- 0.16511 0.17908 0.20796 0.22039 0.22186 Eigenvalues --- 0.22705 0.23002 0.23519 0.23595 0.23774 Eigenvalues --- 0.23886 0.24037 0.24679 0.24895 0.24962 Eigenvalues --- 0.25007 0.25090 0.25285 0.25865 0.27333 Eigenvalues --- 0.27566 0.28199 0.31488 0.32695 0.34349 Eigenvalues --- 0.34553 0.34831 0.34958 0.35255 0.35328 Eigenvalues --- 0.35369 0.35400 0.35443 0.35534 0.35750 Eigenvalues --- 0.35802 0.35879 0.36298 0.38127 0.39058 Eigenvalues --- 0.40108 0.41318 0.41620 0.41886 0.42470 Eigenvalues --- 0.43447 0.44506 0.45276 0.45580 0.46290 Eigenvalues --- 0.46678 0.46874 0.47097 0.47293 0.48460 Eigenvalues --- 0.49219 0.49916 0.51703 0.52324 0.53780 Eigenvalues --- 0.54028 0.54488 0.55430 0.57225 0.59620 Eigenvalues --- 0.62268 0.68900 1.27278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.96334604D-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. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.76674 0.07214 -0.83888 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00340564 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000689 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34346 0.00001 -0.00016 0.00002 -0.00014 3.34333 R2 3.17644 0.00002 -0.00000 0.00006 0.00006 3.17650 R3 2.54555 -0.00001 0.00003 -0.00002 0.00001 2.54557 R4 2.59567 0.00003 -0.00009 -0.00001 -0.00010 2.59557 R5 1.82652 -0.00001 0.00004 -0.00002 0.00002 1.82654 R6 2.65777 -0.00002 -0.00010 -0.00004 -0.00015 2.65762 R7 2.56699 -0.00000 -0.00004 -0.00000 -0.00004 2.56695 R8 2.49470 -0.00003 0.00005 -0.00002 0.00002 2.49472 R9 2.55209 -0.00001 -0.00001 -0.00000 -0.00002 2.55207 R10 2.49429 0.00000 0.00002 0.00000 0.00002 2.49431 R11 2.54311 0.00002 -0.00002 0.00002 -0.00001 2.54311 R12 2.72192 -0.00001 0.00003 -0.00000 0.00003 2.72195 R13 2.53610 -0.00001 0.00004 -0.00003 0.00001 2.53610 R14 2.52446 0.00001 -0.00003 0.00004 0.00001 2.52447 R15 2.19594 0.00001 -0.00002 0.00001 -0.00001 2.19593 R16 2.04429 -0.00000 0.00001 -0.00001 0.00000 2.04429 R17 2.04151 -0.00000 0.00001 -0.00001 0.00000 2.04151 R18 2.92608 0.00000 0.00001 -0.00001 -0.00001 2.92607 R19 2.05575 -0.00001 0.00003 -0.00003 -0.00000 2.05575 R20 2.06486 -0.00001 0.00002 -0.00001 0.00001 2.06487 R21 2.95082 0.00003 0.00003 0.00014 0.00018 2.95099 R22 2.79254 0.00001 -0.00006 -0.00000 -0.00007 2.79247 R23 2.64212 -0.00001 0.00008 -0.00003 0.00005 2.64217 R24 2.63740 -0.00000 -0.00000 -0.00000 -0.00001 2.63740 R25 2.62014 -0.00001 0.00001 -0.00002 -0.00001 2.62013 R26 2.04790 -0.00001 0.00003 -0.00002 0.00001 2.04791 R27 2.63747 0.00002 -0.00007 0.00006 -0.00001 2.63745 R28 2.61849 -0.00002 0.00002 -0.00005 -0.00003 2.61846 R29 2.06046 -0.00001 0.00002 -0.00002 0.00000 2.06047 R30 2.58824 -0.00002 0.00011 -0.00005 0.00006 2.58830 R31 2.60902 0.00001 0.00001 0.00004 0.00005 2.60907 R32 2.05107 -0.00001 0.00002 -0.00002 0.00000 2.05107 R33 2.65736 -0.00002 0.00010 -0.00007 0.00003 2.65739 R34 2.04441 -0.00001 0.00002 -0.00001 0.00000 2.04442 R35 2.77880 0.00002 -0.00002 0.00004 0.00002 2.77882 R36 2.64727 0.00001 -0.00000 0.00001 0.00001 2.64728 R37 2.64876 0.00001 0.00000 0.00001 0.00001 2.64877 R38 2.61846 -0.00001 -0.00002 -0.00000 -0.00002 2.61844 R39 2.04937 -0.00001 -0.00000 -0.00002 -0.00002 2.04936 R40 2.64701 0.00001 -0.00002 0.00001 -0.00001 2.64700 R41 2.04907 -0.00000 0.00002 -0.00001 0.00001 2.04907 R42 2.64867 0.00000 -0.00003 0.00001 -0.00002 2.64865 R43 2.70170 -0.00002 0.00005 -0.00003 0.00002 2.70172 R44 2.61640 -0.00001 0.00001 -0.00001 0.00000 2.61640 R45 2.04940 -0.00000 0.00001 -0.00001 0.00001 2.04940 R46 2.04872 -0.00000 -0.00000 -0.00001 -0.00001 2.04872 A1 1.55439 0.00000 0.00002 0.00001 0.00004 1.55443 A2 1.90727 0.00000 0.00001 0.00003 0.00003 1.90730 A3 1.78743 -0.00001 -0.00001 -0.00000 -0.00001 1.78742 A4 1.78574 -0.00001 -0.00003 0.00001 -0.00002 1.78571 A5 1.91619 -0.00000 0.00003 -0.00002 0.00002 1.91620 A6 2.11308 -0.00001 0.00001 -0.00001 0.00000 2.11308 A7 2.25315 0.00001 -0.00005 0.00003 -0.00002 2.25312 A8 1.95692 0.00001 -0.00000 0.00003 0.00002 1.95695 A9 2.01031 0.00001 0.00003 -0.00000 0.00002 2.01033 A10 2.15146 -0.00000 -0.00002 0.00002 -0.00001 2.15145 A11 2.12139 -0.00001 -0.00000 -0.00002 -0.00002 2.12138 A12 1.92510 0.00001 -0.00002 0.00001 -0.00001 1.92509 A13 2.21696 -0.00001 -0.00004 -0.00001 -0.00005 2.21691 A14 2.14113 -0.00000 0.00006 -0.00001 0.00006 2.14118 A15 1.95352 0.00001 -0.00006 0.00005 -0.00001 1.95351 A16 1.87895 -0.00000 -0.00001 0.00001 -0.00000 1.87895 A17 1.90904 -0.00000 -0.00005 0.00001 -0.00003 1.90901 A18 1.92248 -0.00000 0.00002 -0.00001 0.00001 1.92248 A19 1.88534 -0.00001 0.00008 -0.00006 0.00001 1.88535 A20 1.91450 0.00000 0.00002 0.00000 0.00002 1.91452 A21 1.83698 -0.00001 0.00016 -0.00006 0.00010 1.83708 A22 1.95698 0.00000 0.00012 -0.00010 0.00002 1.95700 A23 1.95668 -0.00001 0.00013 -0.00002 0.00011 1.95679 A24 1.93372 0.00001 -0.00009 0.00009 0.00001 1.93373 A25 1.93469 0.00002 -0.00006 0.00019 0.00013 1.93481 A26 1.84690 -0.00002 -0.00026 -0.00008 -0.00035 1.84655 A27 2.09321 -0.00003 0.00009 -0.00015 -0.00006 2.09315 A28 2.12897 0.00002 -0.00007 0.00010 0.00002 2.12899 A29 2.05971 0.00001 -0.00001 0.00005 0.00004 2.05974 A30 2.07206 -0.00000 -0.00005 0.00001 -0.00004 2.07202 A31 2.13923 -0.00001 0.00026 -0.00010 0.00016 2.13940 A32 2.07043 0.00001 -0.00021 0.00008 -0.00013 2.07030 A33 2.06350 0.00000 -0.00002 0.00001 -0.00001 2.06349 A34 2.08998 -0.00000 -0.00003 0.00001 -0.00003 2.08996 A35 2.12863 -0.00000 0.00006 -0.00003 0.00003 2.12866 A36 2.08156 -0.00000 0.00002 -0.00004 -0.00002 2.08154 A37 2.05901 0.00000 0.00004 0.00001 0.00006 2.05907 A38 2.14140 0.00000 -0.00007 0.00002 -0.00005 2.14135 A39 2.06677 0.00000 -0.00006 0.00010 0.00004 2.06680 A40 2.04360 0.00002 -0.00004 0.00011 0.00007 2.04367 A41 2.08527 -0.00002 0.00001 -0.00002 -0.00001 2.08526 A42 2.15373 -0.00000 0.00003 -0.00009 -0.00006 2.15367 A43 2.22797 -0.00002 0.00004 -0.00001 0.00003 2.22800 A44 2.04229 0.00000 0.00006 -0.00002 0.00003 2.04232 A45 2.01290 0.00002 -0.00010 0.00004 -0.00006 2.01284 A46 1.96805 -0.00001 0.00004 -0.00003 0.00000 1.96806 A47 2.19036 -0.00002 0.00009 -0.00003 0.00005 2.19041 A48 2.12345 0.00003 -0.00010 0.00006 -0.00004 2.12341 A49 1.95040 -0.00001 -0.00002 -0.00002 -0.00004 1.95036 A50 2.09920 0.00000 -0.00010 -0.00000 -0.00010 2.09910 A51 2.23356 0.00000 0.00013 0.00002 0.00015 2.23371 A52 1.99496 0.00000 -0.00003 0.00001 -0.00002 1.99494 A53 2.10073 0.00000 -0.00009 0.00000 -0.00009 2.10064 A54 2.18745 -0.00001 0.00012 -0.00001 0.00011 2.18756 A55 2.12185 0.00001 0.00003 0.00003 0.00006 2.12191 A56 2.07973 -0.00001 0.00001 -0.00002 -0.00001 2.07972 A57 2.08160 -0.00001 -0.00004 -0.00002 -0.00005 2.08155 A58 2.10432 0.00000 0.00002 0.00001 0.00003 2.10436 A59 2.10959 -0.00000 0.00003 -0.00000 0.00003 2.10962 A60 2.06926 -0.00000 -0.00005 -0.00001 -0.00006 2.06920 A61 2.08894 -0.00000 0.00002 -0.00001 0.00001 2.08895 A62 2.09926 0.00000 -0.00001 0.00001 -0.00000 2.09926 A63 2.09498 -0.00000 -0.00000 -0.00000 -0.00001 2.09497 A64 2.09802 -0.00000 -0.00002 -0.00000 -0.00003 2.09799 A65 2.09196 -0.00000 0.00002 -0.00000 0.00002 2.09198 A66 2.09321 0.00000 0.00000 0.00001 0.00001 2.09322 A67 2.08801 0.00000 0.00002 0.00000 0.00002 2.08802 A68 2.09442 -0.00000 -0.00001 0.00000 -0.00001 2.09441 A69 2.10076 -0.00000 -0.00000 -0.00000 -0.00001 2.10076 A70 2.10548 0.00000 0.00001 0.00001 0.00002 2.10549 A71 2.07958 -0.00000 0.00002 -0.00002 0.00001 2.07959 A72 2.09813 0.00000 -0.00003 0.00001 -0.00002 2.09810 A73 3.14186 -0.00000 0.00003 -0.00004 -0.00001 3.14185 A74 3.14146 -0.00001 -0.00021 0.00020 -0.00000 3.14145 D1 -0.00630 0.00000 0.00012 -0.00002 0.00010 -0.00620 D2 3.08061 -0.00000 0.00049 -0.00019 0.00029 3.08090 D3 0.00143 -0.00000 0.00002 0.00001 0.00004 0.00146 D4 3.13582 0.00000 0.00028 0.00008 0.00036 3.13618 D5 -2.86315 -0.00001 0.00137 -0.00069 0.00068 -2.86247 D6 -0.75939 0.00000 0.00143 -0.00067 0.00076 -0.75863 D7 1.31528 -0.00003 0.00127 -0.00086 0.00040 1.31568 D8 0.00208 0.00000 -0.00015 0.00018 0.00003 0.00212 D9 3.13611 0.00000 -0.00002 0.00000 -0.00002 3.13610 D10 -0.00504 -0.00000 0.00007 -0.00006 0.00000 -0.00503 D11 3.13805 -0.00000 -0.00000 -0.00003 -0.00003 3.13802 D12 -0.00475 0.00000 -0.00010 0.00016 0.00005 -0.00469 D13 -3.10780 0.00000 0.00009 0.00002 0.00011 -3.10769 D14 0.00163 -0.00001 0.00016 -0.00021 -0.00006 0.00158 D15 -3.13254 -0.00000 0.00003 -0.00004 -0.00001 -3.13254 D16 0.00649 -0.00000 0.00002 -0.00006 -0.00004 0.00645 D17 -3.13652 -0.00000 0.00009 -0.00010 -0.00001 -3.13652 D18 3.10555 0.00000 -0.00019 0.00009 -0.00010 3.10545 D19 -0.03746 0.00000 -0.00012 0.00005 -0.00006 -0.03752 D20 1.78154 0.00000 0.00014 0.00008 0.00022 1.78176 D21 -0.33358 0.00000 0.00016 0.00005 0.00022 -0.33336 D22 -2.41284 -0.00000 0.00017 0.00004 0.00021 -2.41263 D23 -1.31333 0.00000 0.00037 -0.00009 0.00028 -1.31304 D24 2.85474 -0.00000 0.00039 -0.00011 0.00028 2.85503 D25 0.77548 -0.00000 0.00040 -0.00013 0.00027 0.77575 D26 0.00960 -0.00000 -0.00023 0.00002 -0.00021 0.00939 D27 -3.07969 0.00000 -0.00059 0.00019 -0.00040 -3.08009 D28 -0.00864 -0.00000 0.00025 -0.00001 0.00024 -0.00840 D29 -3.14038 0.00000 0.00009 -0.00000 0.00008 -3.14030 D30 1.14850 0.00000 0.00010 -0.00021 -0.00011 1.14839 D31 -0.97049 -0.00000 -0.00010 -0.00009 -0.00019 -0.97069 D32 -3.01553 -0.00000 0.00032 -0.00016 0.00015 -3.01538 D33 -3.04492 0.00000 0.00006 -0.00017 -0.00011 -3.04503 D34 1.11928 -0.00000 -0.00014 -0.00006 -0.00019 1.11908 D35 -0.92576 0.00000 0.00028 -0.00013 0.00015 -0.92561 D36 -0.95416 0.00000 0.00014 -0.00021 -0.00007 -0.95423 D37 -3.07315 -0.00000 -0.00006 -0.00010 -0.00015 -3.07331 D38 1.16499 -0.00000 0.00036 -0.00017 0.00019 1.16519 D39 -0.04296 -0.00001 0.00023 -0.00001 0.00022 -0.04274 D40 -3.12860 -0.00001 0.00019 -0.00009 0.00010 -3.12850 D41 2.00375 -0.00001 0.00045 -0.00009 0.00036 2.00412 D42 -1.08188 -0.00001 0.00041 -0.00017 0.00023 -1.08165 D43 -2.18123 0.00001 0.00018 0.00013 0.00031 -2.18092 D44 1.01632 0.00001 0.00013 0.00005 0.00018 1.01650 D45 0.10166 0.00000 -0.00118 0.00010 -0.00108 0.10058 D46 -3.03373 0.00000 -0.00075 0.00012 -0.00063 -3.03436 D47 -1.94549 0.00001 -0.00142 0.00006 -0.00135 -1.94685 D48 1.20230 0.00001 -0.00099 0.00009 -0.00090 1.20139 D49 2.24012 -0.00001 -0.00112 -0.00010 -0.00122 2.23890 D50 -0.89528 -0.00001 -0.00070 -0.00007 -0.00077 -0.89605 D51 -3.11000 0.00000 -0.00013 0.00009 -0.00004 -3.11004 D52 -0.02730 0.00000 -0.00020 0.00005 -0.00015 -0.02745 D53 -0.02217 0.00000 -0.00008 0.00017 0.00009 -0.02209 D54 3.06053 0.00000 -0.00016 0.00013 -0.00003 3.06050 D55 0.05314 -0.00000 0.00021 -0.00013 0.00009 0.05322 D56 -3.12560 -0.00001 0.00022 -0.00013 0.00009 -3.12551 D57 -3.03353 -0.00000 0.00016 -0.00020 -0.00004 -3.03356 D58 0.07092 -0.00001 0.00017 -0.00020 -0.00003 0.07089 D59 3.13773 0.00000 -0.00010 0.00009 -0.00001 3.13772 D60 -0.05386 -0.00000 -0.00005 -0.00006 -0.00010 -0.05396 D61 0.05267 0.00001 -0.00004 0.00013 0.00009 0.05276 D62 -3.13892 0.00000 0.00001 -0.00002 -0.00000 -3.13892 D63 -3.10776 -0.00001 0.00015 -0.00019 -0.00004 -3.10781 D64 0.08534 -0.00001 0.00020 -0.00010 0.00010 0.08544 D65 0.08457 -0.00000 0.00009 -0.00004 0.00005 0.08462 D66 -3.00552 0.00000 0.00014 0.00005 0.00019 -3.00533 D67 -0.03644 0.00000 0.00000 0.00001 0.00001 -0.03643 D68 3.05109 -0.00000 -0.00005 -0.00008 -0.00013 3.05096 D69 3.06256 0.00000 -0.00012 0.00011 -0.00001 3.06255 D70 -0.04104 0.00000 -0.00013 0.00011 -0.00002 -0.04107 D71 0.08049 0.00001 0.00036 0.00030 0.00066 0.08115 D72 -3.12035 0.00000 0.00076 0.00011 0.00087 -3.11947 D73 -3.06721 0.00001 -0.00006 0.00028 0.00022 -3.06699 D74 0.01513 0.00000 0.00035 0.00009 0.00043 0.01557 D75 0.00375 0.00000 -0.00016 -0.00001 -0.00017 0.00359 D76 3.13493 0.00000 0.00001 -0.00001 0.00000 3.13493 D77 -3.12995 -0.00000 -0.00044 -0.00007 -0.00052 -3.13047 D78 0.00122 -0.00000 -0.00027 -0.00008 -0.00035 0.00087 D79 -3.07585 -0.00001 -0.00434 -0.00019 -0.00453 -3.08038 D80 0.06602 -0.00001 -0.00414 -0.00021 -0.00436 0.06167 D81 0.07675 -0.00001 -0.00452 -0.00019 -0.00471 0.07204 D82 -3.06457 -0.00001 -0.00433 -0.00021 -0.00453 -3.06910 D83 -3.13865 -0.00000 0.00006 -0.00002 0.00004 -3.13861 D84 0.00847 -0.00000 -0.00028 -0.00003 -0.00030 0.00817 D85 0.00266 -0.00000 -0.00014 -0.00000 -0.00014 0.00253 D86 -3.13340 -0.00000 -0.00047 -0.00001 -0.00048 -3.13388 D87 3.13891 0.00000 -0.00006 0.00002 -0.00004 3.13887 D88 -0.00132 -0.00000 -0.00009 0.00001 -0.00007 -0.00139 D89 -0.00241 0.00000 0.00013 -0.00000 0.00013 -0.00228 D90 3.14055 0.00000 0.00010 -0.00001 0.00010 3.14064 D91 -0.00091 -0.00000 0.00006 0.00000 0.00006 -0.00085 D92 -3.14080 -0.00000 -0.00004 -0.00001 -0.00005 -3.14085 D93 3.13528 0.00000 0.00039 0.00001 0.00039 3.13567 D94 -0.00462 0.00000 0.00028 0.00000 0.00028 -0.00433 D95 -0.00113 0.00000 0.00003 -0.00000 0.00003 -0.00111 D96 3.14095 0.00000 -0.00004 0.00000 -0.00004 3.14091 D97 3.13877 0.00000 0.00013 0.00001 0.00014 3.13890 D98 -0.00234 0.00000 0.00007 0.00001 0.00007 -0.00227 D99 0.00139 -0.00000 -0.00004 0.00000 -0.00004 0.00135 D100 -3.14102 0.00000 -0.00001 0.00000 -0.00001 -3.14103 D101 -3.14069 -0.00000 0.00003 -0.00000 0.00003 -3.14067 D102 0.00008 -0.00000 0.00006 0.00000 0.00006 0.00014 D103 0.00040 0.00000 -0.00004 -0.00000 -0.00004 0.00036 D104 3.14062 0.00000 -0.00002 0.00001 -0.00001 3.14061 D105 -3.14037 -0.00000 -0.00007 -0.00000 -0.00007 -3.14044 D106 -0.00015 -0.00000 -0.00004 0.00000 -0.00004 -0.00020 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.020704 0.000006 NO RMS Displacement 0.003406 0.000004 NO Predicted change in Energy=-9.403257D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.193596 5.357308 7.721307 2 9 0 -0.346051 7.422048 1.465105 3 9 0 2.953758 10.149606 4.815265 4 8 0 2.726637 5.925750 5.047452 5 1 0 1.781880 5.734015 4.977325 6 7 0 5.157395 6.085807 1.633397 7 7 0 4.907579 8.147922 2.527013 8 7 0 4.745612 7.197182 3.472375 9 7 0 1.882086 7.728076 8.746438 10 7 0 -0.100886 9.145768 15.944521 11 6 0 5.152895 7.431198 1.446109 12 6 0 4.892881 5.977863 2.922262 13 6 0 4.413236 7.547267 4.829466 14 6 0 2.912874 7.316954 5.135150 15 6 0 2.014846 8.095630 4.122336 16 6 0 1.195131 7.393337 3.233655 17 6 0 0.436728 8.108761 2.319647 18 6 0 0.420663 9.504267 2.304497 19 6 0 1.259480 10.200627 3.159739 20 6 0 2.047006 9.487449 4.024129 21 6 0 2.561439 7.842179 6.470916 22 6 0 2.203597 7.121841 7.593092 23 6 0 1.763192 5.504908 9.339481 24 6 0 1.640798 6.851618 9.725318 25 6 0 1.270012 7.321182 11.068584 26 6 0 1.082132 6.428562 12.131785 27 6 0 0.729421 6.893634 13.388466 28 6 0 0.560394 8.268376 13.597198 29 6 0 0.748194 9.170337 12.540935 30 6 0 1.100257 8.694943 11.289134 31 6 0 0.195676 8.752227 14.892141 32 1 0 5.342017 7.897702 0.488571 33 1 0 4.800497 5.065343 3.493111 34 1 0 1.169244 6.310625 3.195090 35 1 0 -0.294221 10.000458 1.647534 36 1 0 2.577110 8.920144 6.596606 37 1 0 1.609472 4.622066 9.945599 38 1 0 1.213621 5.361189 11.992108 39 1 0 0.585864 6.198554 14.208231 40 1 0 0.616964 10.234074 12.706397 41 1 0 1.246981 9.384177 10.465255 42 1 0 4.668103 8.595232 4.971746 43 1 0 4.996891 6.929794 5.516507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060667 0.000000 3 F 5.655886 5.436164 0.000000 4 O 2.785095 4.951114 4.236326 0.000000 5 H 2.800153 4.439958 4.571324 0.966565 0.000000 6 N 6.810099 5.665843 5.612019 4.194040 4.764421 7 N 6.491064 5.408805 3.613896 4.005892 4.647685 8 N 5.286903 5.477657 3.705523 2.858963 3.631727 9 N 2.601629 7.620764 4.739874 4.200493 4.265271 10 N 9.340147 14.583717 11.584425 11.709378 11.638912 11 C 7.241310 5.498986 4.855631 4.595952 5.168526 12 C 5.540943 5.626312 4.974645 3.035088 3.736452 13 C 4.252700 5.829701 2.983696 2.349777 3.199028 14 C 3.323519 4.909264 2.850950 1.406351 1.951859 15 C 4.525809 3.617792 2.362314 2.463913 2.522400 16 C 5.028058 2.346025 3.631980 2.790911 2.477500 17 C 6.311498 1.347055 4.090061 4.177337 3.809475 18 C 7.048573 2.372354 3.624498 5.064297 4.817854 19 C 6.718498 3.629052 2.369377 4.898019 4.850479 20 C 5.545149 4.067088 1.373517 3.767597 3.881641 21 C 2.805952 5.804149 2.866934 2.392957 2.698682 22 C 1.769213 6.644024 4.176892 2.860855 2.991011 23 C 1.680929 8.374373 6.592359 4.418919 4.368209 24 C 2.560197 8.514932 6.058813 4.890676 4.879793 25 C 3.989245 9.739027 7.066753 6.350041 6.315422 26 C 4.672821 10.807626 8.419063 7.290061 7.222074 27 C 6.051513 11.983422 9.436568 8.631234 8.555682 28 C 6.757793 12.195311 9.294599 9.125715 9.067372 29 C 6.313255 11.266228 8.093791 8.402016 8.371679 30 C 5.006455 10.011174 6.889303 7.019412 7.005044 31 C 8.181566 13.503634 10.540546 10.550480 10.484714 32 H 8.287256 5.790852 5.430941 5.613573 6.124134 33 H 4.975823 6.012804 5.568506 2.730782 3.429586 34 H 4.737589 2.554257 4.532905 2.450479 1.970827 35 H 8.039825 2.585375 4.539397 6.106413 5.796571 36 H 3.755773 6.092738 2.196957 3.374705 3.661404 37 H 2.414386 9.142360 7.660361 5.190327 5.094105 38 H 4.381793 10.839627 8.801369 7.129951 7.047631 39 H 6.735925 12.835601 10.461622 9.411546 9.319650 40 H 7.149807 11.627619 8.230292 9.037246 9.019209 41 H 4.963971 9.348283 5.951585 6.595657 6.612654 42 H 4.916037 6.230139 2.319384 3.301690 4.064097 43 H 3.897732 6.723332 3.877282 2.526295 3.472305 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 2.187820 1.350499 0.000000 9 N 8.001252 6.929006 6.024730 0.000000 10 N 15.550600 14.356530 13.521833 7.599634 0.000000 11 C 1.358372 1.319934 2.079999 8.005069 15.515989 12 C 1.320149 2.205810 1.345753 6.785953 14.302188 13 C 3.592283 2.430319 1.440393 4.667127 12.102766 14 C 4.337726 3.386995 2.477518 3.777955 11.369689 15 C 4.484397 3.303891 2.947328 4.640586 12.055836 16 C 4.468780 3.853701 3.563899 5.565494 12.896387 17 C 5.181504 4.475829 4.552608 6.598304 13.674854 18 C 5.879870 4.692717 5.039024 6.840263 13.654699 19 C 5.869856 4.233506 4.612109 6.141038 12.900154 20 C 5.192426 3.495507 3.582210 5.042102 12.117176 21 C 5.764149 4.599154 3.765353 2.377507 9.926556 22 C 6.731735 5.833483 4.842296 1.342049 8.896814 23 C 8.440485 7.955024 6.795702 2.303977 7.768990 24 C 8.856190 8.010484 6.989892 1.335891 6.853837 25 C 10.279137 9.320613 8.354494 2.435685 5.383608 26 C 11.266827 10.480548 9.433836 3.713387 4.829047 27 C 12.587342 11.704760 10.702841 4.855241 3.506413 28 C 13.001098 11.893760 11.007977 5.056548 2.591724 29 C 12.162637 10.891485 10.105022 4.214740 3.507983 30 C 10.793573 9.569205 8.754064 2.830441 4.828936 31 C 14.405649 13.246267 12.390768 6.454652 1.162036 32 H 2.151204 2.099188 3.122420 8.955012 16.433784 33 H 2.151106 3.232198 2.132646 6.573029 13.989676 34 H 4.288913 4.218665 3.695034 5.773627 13.122471 35 H 6.711543 5.591431 6.048828 7.764951 14.323816 36 H 6.270947 4.752789 4.175143 2.554576 9.726566 37 H 9.155490 8.851248 7.639976 3.340599 7.705600 38 H 11.107714 10.535617 9.403813 4.072269 5.627836 39 H 13.380510 12.606669 11.556789 5.818145 3.488896 40 H 12.666292 11.241942 10.561042 4.854054 3.490726 41 H 10.206483 8.828589 8.119344 2.469892 5.647649 42 H 4.204901 2.496828 2.051503 4.770969 11.976984 43 H 3.977011 3.229378 2.076804 4.557600 11.816995 11 12 13 14 15 11 C 0.000000 12 C 2.087779 0.000000 13 C 3.465209 2.516052 0.000000 14 C 4.317380 3.257371 1.548409 0.000000 15 C 4.177441 3.769377 2.559885 1.561597 0.000000 16 C 4.342885 3.971636 3.595345 2.563622 1.398177 17 C 4.844006 4.976060 4.735724 3.832143 2.395896 18 C 5.237218 5.728690 5.113311 4.359822 2.798251 19 C 5.075918 5.575818 4.446851 3.866722 2.434787 20 C 4.530000 4.650840 3.164161 2.587498 1.395650 21 C 5.668618 4.637267 2.492083 1.477714 2.424630 22 C 6.824915 5.509772 3.563863 2.565662 3.609715 23 C 8.803749 7.155371 5.615532 4.720347 5.830418 24 C 9.011994 7.590854 5.669189 4.785849 5.751598 25 C 10.376942 9.016222 6.989819 6.156676 7.028863 26 C 11.478679 9.976986 8.103802 7.286546 8.234097 27 C 12.746607 11.301083 9.340996 8.547742 9.431770 28 C 13.016947 11.746112 9.604036 8.834343 9.587403 29 C 12.063215 10.949392 8.691008 7.935144 8.580921 30 C 10.719425 9.579722 7.349850 6.561703 7.249734 31 C 14.391487 13.154422 10.977119 10.229469 10.942084 32 H 1.081791 3.132149 4.452955 5.275291 4.930871 33 H 3.148281 1.080322 2.845306 3.365882 4.163942 34 H 4.492671 3.748419 3.837180 2.795850 2.181987 35 H 6.026005 6.686721 6.188940 5.445192 3.883916 36 H 5.948046 5.246010 2.894638 2.195179 2.667954 37 H 9.627481 7.870592 6.526309 5.665835 6.792670 38 H 11.446437 9.807107 8.143704 7.330099 8.369734 39 H 13.610618 12.081895 10.219052 9.433270 10.361764 40 H 12.458927 11.494699 9.147494 8.432353 8.956178 41 H 10.020743 9.043910 6.720232 5.954715 6.517868 42 H 3.744344 3.331896 1.087856 2.177504 2.830349 43 H 4.104130 2.765338 1.092681 2.153706 3.492203 16 17 18 19 20 16 C 0.000000 17 C 1.386513 0.000000 18 C 2.432932 1.395681 0.000000 19 C 2.809001 2.399705 1.385629 0.000000 20 C 2.394962 2.720117 2.366940 1.369668 0.000000 21 C 3.542332 4.671028 4.970362 4.268638 2.993045 22 C 4.482790 5.648457 6.068282 5.479499 4.284638 23 C 6.416383 7.603791 8.202942 7.777707 6.647868 24 C 6.529453 7.607506 7.974575 7.380250 6.294137 25 C 7.835619 8.823749 9.071740 8.416718 7.410856 26 C 8.950993 9.975855 10.318580 9.734349 8.719052 27 C 10.177759 11.139164 11.391449 10.763087 9.805852 28 C 10.419770 11.279359 11.360988 10.637804 9.764211 29 C 9.485934 10.280987 10.247118 9.451441 8.621105 30 C 8.160510 9.013078 9.046576 8.269189 7.369172 31 C 11.779889 12.591257 12.612095 11.869237 11.049057 32 H 4.998652 5.240157 5.486197 5.394971 5.087687 33 H 4.299481 5.448109 6.348211 6.246686 5.236288 34 H 1.083707 2.129853 3.398952 3.891209 3.398526 35 H 3.395737 2.136478 1.090351 2.177341 3.375311 36 H 3.943405 4.850975 4.838766 3.897158 2.687096 37 H 7.273363 8.466848 9.145249 8.791515 7.676405 38 H 8.991133 10.085099 10.566157 10.071396 9.011617 39 H 11.056221 12.041991 12.355318 11.770281 10.801282 40 H 9.906407 10.603491 10.429318 9.568313 8.830869 41 H 7.500811 8.284572 8.203364 7.351007 6.491442 42 H 4.065347 5.017452 5.097186 4.180835 2.926462 43 H 4.458661 5.692536 6.155223 5.497358 4.179786 21 22 23 24 25 21 C 0.000000 22 C 1.380659 0.000000 23 C 3.785327 2.420393 0.000000 24 C 3.524191 2.221744 1.406228 0.000000 25 C 4.803934 3.604215 2.555753 1.470489 0.000000 26 C 6.019311 4.726315 3.018930 2.506426 1.400880 27 C 7.218624 5.984282 4.403581 3.775054 2.420101 28 C 7.414157 6.329609 5.216477 4.262151 2.791885 29 C 6.472789 5.549385 4.971408 3.755116 2.420637 30 C 5.106612 4.165661 3.796966 2.477005 1.401670 31 C 8.794433 7.743773 6.620741 5.691814 4.221572 32 H 6.597207 7.805502 9.842360 10.005538 11.351223 33 H 4.646667 5.270950 6.602915 7.212134 8.656843 34 H 3.874906 4.590248 6.225391 6.569544 7.938721 35 H 6.006494 7.062237 9.143794 8.883134 9.918746 36 H 1.085381 2.089591 4.455296 3.865788 4.925827 37 H 4.832059 3.483697 1.081859 2.240626 2.943052 38 H 6.201249 4.840588 2.712769 2.746306 2.167406 39 H 8.152941 6.872378 5.056873 4.651439 3.403782 40 H 6.955816 6.192680 5.917345 4.623427 3.404973 41 H 4.478873 3.779233 4.072170 2.667669 2.149532 42 H 2.693071 3.887947 6.088163 5.899255 7.095186 43 H 2.770337 3.485912 5.205981 5.383639 6.698386 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409266 1.400734 0.000000 29 C 2.792177 2.429411 1.401604 0.000000 30 C 2.418031 2.790956 2.408438 1.384541 0.000000 31 C 3.715480 2.449549 1.429688 2.451176 3.715267 32 H 12.484767 13.736502 13.958417 12.960797 11.631005 33 H 9.503225 10.855154 11.416237 10.730109 9.361824 34 H 8.937897 10.219504 10.602232 9.782640 8.438203 35 H 11.161196 12.188096 12.104749 10.974603 9.829007 36 H 6.251491 7.324620 7.314385 6.224353 4.924594 37 H 2.884601 4.217564 5.265958 5.307008 4.318879 38 H 1.084474 2.129003 3.384488 3.876524 3.408950 39 H 2.147280 1.084324 2.158280 3.411410 3.875266 40 H 3.876659 3.411218 2.158864 1.084498 2.147354 41 H 3.397081 3.875028 3.394920 2.145451 1.084134 42 H 8.295771 9.447213 9.559212 8.543363 7.255954 43 H 7.703147 8.954348 9.315143 8.509644 7.184896 31 32 33 34 35 31 C 0.000000 32 H 15.319198 0.000000 33 H 12.834928 4.164464 0.000000 34 H 11.988755 5.220736 3.850395 0.000000 35 H 13.312313 6.126333 7.329233 4.260461 0.000000 36 H 8.632225 6.782196 5.425368 4.512425 5.822794 37 H 6.597372 10.681622 7.212055 6.972403 10.070205 38 H 4.576630 12.482344 9.229635 8.848216 11.437072 39 H 2.672307 14.619752 11.569835 11.029150 13.152951 40 H 2.674104 13.306390 11.362322 10.303563 11.098796 41 H 4.593683 10.886374 8.938154 7.893545 8.972586 42 H 10.883083 4.586890 3.829360 4.540699 6.135936 43 H 10.689969 5.131870 2.758419 4.519206 7.238355 36 37 38 39 40 36 H 0.000000 37 H 5.534035 0.000000 38 H 6.605808 2.211606 0.000000 39 H 8.325199 4.658660 2.450808 0.000000 40 H 6.549666 6.332591 4.960969 4.306030 0.000000 41 H 4.117161 4.804076 4.303119 4.959348 2.478298 42 H 2.667957 7.062612 8.466284 10.378892 8.883826 43 H 3.314129 6.034656 7.662054 9.774351 9.044144 41 42 43 41 H 0.000000 42 H 6.519598 0.000000 43 H 6.676521 1.782848 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): 0.3168859 0.0585013 0.0553750 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 2805.6364354234 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.004625 -0.002628 0.001551 Rot= 1.000000 0.000045 -0.000013 -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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3342 2670. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2835 2588. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291517 A.U. after 8 cycles NFock= 8 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 0.000010624 -0.000022947 -0.000011333 2 9 0.000002144 0.000009172 0.000018857 3 9 0.000026042 0.000031183 0.000024219 4 8 -0.000028709 -0.000012092 -0.000014243 5 1 0.000022069 0.000000999 0.000020732 6 7 -0.000003205 -0.000016740 0.000033705 7 7 0.000000246 0.000003105 -0.000000798 8 7 -0.000017282 0.000007747 0.000021126 9 7 -0.000001611 -0.000021172 -0.000029482 10 7 -0.000008036 0.000006635 0.000017902 11 6 -0.000001905 0.000003641 0.000000174 12 6 0.000010344 -0.000011604 -0.000053997 13 6 0.000015270 -0.000012807 -0.000017772 14 6 0.000070729 0.000029714 -0.000011647 15 6 -0.000031612 0.000004572 -0.000012531 16 6 -0.000012946 0.000007525 -0.000002695 17 6 0.000000775 -0.000049880 -0.000019298 18 6 0.000003868 0.000049942 0.000012670 19 6 0.000026542 -0.000018657 0.000017793 20 6 -0.000065961 -0.000016535 -0.000050367 21 6 -0.000031142 -0.000001313 0.000024182 22 6 -0.000016327 0.000049950 0.000011822 23 6 -0.000011972 0.000030282 0.000025954 24 6 0.000014898 -0.000034919 -0.000019256 25 6 -0.000003030 -0.000015510 0.000014752 26 6 -0.000001223 -0.000002572 0.000001527 27 6 0.000002237 -0.000017354 0.000006373 28 6 -0.000011473 0.000015225 0.000026888 29 6 0.000003737 0.000006152 -0.000015176 30 6 0.000002769 0.000016936 0.000013300 31 6 0.000025424 -0.000015526 -0.000036355 32 1 -0.000004552 0.000000662 0.000005072 33 1 -0.000000930 0.000006395 -0.000001928 34 1 0.000012263 0.000007738 0.000014438 35 1 0.000004509 -0.000008866 0.000002707 36 1 0.000005252 -0.000008233 -0.000013496 37 1 0.000006366 0.000004666 -0.000002090 38 1 -0.000002110 0.000008970 0.000003896 39 1 0.000001934 0.000004024 -0.000003398 40 1 0.000002803 -0.000003155 -0.000000844 41 1 0.000001503 -0.000004305 0.000000567 42 1 -0.000004590 -0.000013850 -0.000001811 43 1 -0.000013730 0.000002804 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070729 RMS 0.000019556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046655 RMS 0.000010650 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= -1.20D-07 DEPred=-9.40D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 9.71D-03 DXMaxT set to 1.40D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00060 0.00254 0.00798 0.00996 0.01184 Eigenvalues --- 0.01231 0.01488 0.01566 0.01723 0.01794 Eigenvalues --- 0.01813 0.01886 0.02038 0.02051 0.02074 Eigenvalues --- 0.02077 0.02126 0.02138 0.02143 0.02162 Eigenvalues --- 0.02179 0.02181 0.02197 0.02209 0.02215 Eigenvalues --- 0.02268 0.02286 0.02302 0.02390 0.02464 Eigenvalues --- 0.02483 0.02526 0.02571 0.03761 0.04552 Eigenvalues --- 0.05519 0.06144 0.06555 0.06972 0.07476 Eigenvalues --- 0.08493 0.08516 0.09419 0.11724 0.12923 Eigenvalues --- 0.15822 0.15902 0.15969 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16012 0.16067 0.16278 Eigenvalues --- 0.16771 0.18054 0.20164 0.22039 0.22249 Eigenvalues --- 0.22970 0.23086 0.23487 0.23597 0.23770 Eigenvalues --- 0.23861 0.24026 0.24836 0.24895 0.24946 Eigenvalues --- 0.25006 0.25085 0.25318 0.25866 0.27415 Eigenvalues --- 0.27787 0.28494 0.31513 0.32848 0.34366 Eigenvalues --- 0.34501 0.34753 0.34968 0.35224 0.35326 Eigenvalues --- 0.35369 0.35415 0.35444 0.35542 0.35765 Eigenvalues --- 0.35813 0.35887 0.36311 0.37249 0.39059 Eigenvalues --- 0.40064 0.41228 0.41746 0.42259 0.42470 Eigenvalues --- 0.43359 0.44617 0.45404 0.45594 0.46510 Eigenvalues --- 0.46705 0.46860 0.47227 0.47586 0.48629 Eigenvalues --- 0.49381 0.49856 0.51757 0.52326 0.53714 Eigenvalues --- 0.54084 0.54467 0.55501 0.57229 0.59960 Eigenvalues --- 0.65077 0.70276 1.27984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.98982871D-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. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.93495 -0.55886 -0.37609 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00424415 RMS(Int)= 0.00000633 Iteration 2 RMS(Cart)= 0.00001068 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 3.34333 0.00002 -0.00018 0.00008 -0.00010 3.34323 R2 3.17650 0.00001 0.00006 0.00002 0.00009 3.17658 R3 2.54557 -0.00002 0.00002 -0.00003 -0.00001 2.54556 R4 2.59557 0.00005 -0.00012 0.00005 -0.00007 2.59550 R5 1.82654 -0.00002 0.00003 -0.00003 0.00000 1.82654 R6 2.65762 0.00001 -0.00018 0.00003 -0.00014 2.65748 R7 2.56695 0.00001 -0.00005 0.00002 -0.00003 2.56692 R8 2.49472 -0.00004 0.00004 -0.00004 -0.00001 2.49471 R9 2.55207 -0.00000 -0.00002 0.00000 -0.00002 2.55206 R10 2.49431 -0.00000 0.00003 -0.00001 0.00002 2.49433 R11 2.54311 0.00002 -0.00001 0.00002 0.00001 2.54311 R12 2.72195 -0.00001 0.00004 -0.00003 0.00000 2.72195 R13 2.53610 -0.00002 0.00002 -0.00005 -0.00003 2.53608 R14 2.52447 0.00002 0.00000 0.00002 0.00002 2.52449 R15 2.19593 0.00002 -0.00001 0.00001 -0.00000 2.19593 R16 2.04429 -0.00001 0.00001 -0.00001 -0.00000 2.04429 R17 2.04151 -0.00001 0.00000 -0.00000 -0.00000 2.04151 R18 2.92607 -0.00001 -0.00000 -0.00006 -0.00006 2.92601 R19 2.05575 -0.00001 0.00000 -0.00002 -0.00001 2.05573 R20 2.06487 -0.00001 0.00002 -0.00001 0.00001 2.06487 R21 2.95099 0.00002 0.00019 0.00004 0.00023 2.95122 R22 2.79247 0.00001 -0.00008 0.00003 -0.00006 2.79242 R23 2.64217 -0.00002 0.00007 -0.00002 0.00004 2.64221 R24 2.63740 0.00000 -0.00001 -0.00001 -0.00002 2.63738 R25 2.62013 -0.00001 -0.00001 -0.00001 -0.00002 2.62011 R26 2.04791 -0.00001 0.00002 -0.00002 0.00000 2.04791 R27 2.63745 0.00003 -0.00003 0.00005 0.00002 2.63747 R28 2.61846 -0.00001 -0.00002 -0.00003 -0.00005 2.61841 R29 2.06047 -0.00001 0.00001 -0.00002 -0.00001 2.06046 R30 2.58830 -0.00004 0.00009 -0.00006 0.00003 2.58833 R31 2.60907 0.00000 0.00005 0.00001 0.00006 2.60913 R32 2.05107 -0.00001 0.00001 -0.00001 -0.00000 2.05107 R33 2.65739 -0.00003 0.00005 -0.00007 -0.00001 2.65737 R34 2.04442 -0.00001 0.00001 -0.00001 0.00000 2.04442 R35 2.77882 0.00002 0.00002 0.00002 0.00004 2.77886 R36 2.64728 0.00000 0.00001 -0.00001 0.00000 2.64728 R37 2.64877 0.00001 0.00001 0.00001 0.00002 2.64879 R38 2.61844 -0.00000 -0.00002 0.00001 -0.00002 2.61843 R39 2.04936 -0.00001 -0.00002 -0.00001 -0.00003 2.04933 R40 2.64700 0.00001 -0.00001 0.00001 -0.00000 2.64700 R41 2.04907 -0.00001 0.00001 -0.00001 0.00000 2.04908 R42 2.64865 0.00001 -0.00002 0.00001 -0.00001 2.64864 R43 2.70172 -0.00002 0.00003 -0.00003 -0.00000 2.70172 R44 2.61640 -0.00001 0.00001 -0.00001 -0.00000 2.61640 R45 2.04940 -0.00000 0.00001 -0.00001 0.00000 2.04941 R46 2.04872 -0.00000 -0.00001 -0.00000 -0.00001 2.04871 A1 1.55443 -0.00000 0.00005 -0.00002 0.00002 1.55445 A2 1.90730 0.00001 0.00003 0.00000 0.00004 1.90734 A3 1.78742 -0.00000 -0.00001 0.00000 -0.00001 1.78741 A4 1.78571 -0.00001 -0.00003 -0.00001 -0.00004 1.78568 A5 1.91620 -0.00001 0.00002 -0.00000 0.00002 1.91622 A6 2.11308 -0.00001 0.00001 -0.00004 -0.00003 2.11306 A7 2.25312 0.00002 -0.00004 0.00004 0.00001 2.25313 A8 1.95695 0.00001 0.00003 0.00000 0.00003 1.95697 A9 2.01033 0.00000 0.00003 0.00000 0.00003 2.01036 A10 2.15145 0.00000 -0.00001 0.00001 0.00000 2.15146 A11 2.12138 -0.00001 -0.00002 -0.00002 -0.00004 2.12134 A12 1.92509 0.00001 -0.00001 0.00000 -0.00001 1.92509 A13 2.21691 -0.00000 -0.00006 0.00002 -0.00004 2.21686 A14 2.14118 -0.00001 0.00007 -0.00002 0.00005 2.14124 A15 1.95351 0.00001 -0.00002 0.00000 -0.00001 1.95350 A16 1.87895 -0.00000 -0.00001 0.00000 -0.00001 1.87894 A17 1.90901 0.00000 -0.00004 0.00004 -0.00000 1.90900 A18 1.92248 -0.00000 0.00001 -0.00001 -0.00000 1.92248 A19 1.88535 -0.00001 0.00003 -0.00004 -0.00001 1.88534 A20 1.91452 0.00000 0.00003 0.00001 0.00004 1.91456 A21 1.83708 -0.00001 0.00014 -0.00008 0.00006 1.83714 A22 1.95700 0.00001 0.00004 -0.00001 0.00003 1.95703 A23 1.95679 -0.00001 0.00014 -0.00006 0.00008 1.95687 A24 1.93373 0.00001 -0.00001 0.00008 0.00007 1.93379 A25 1.93481 0.00003 0.00012 0.00015 0.00027 1.93508 A26 1.84655 -0.00002 -0.00042 -0.00007 -0.00049 1.84607 A27 2.09315 -0.00002 -0.00004 -0.00001 -0.00006 2.09309 A28 2.12899 0.00002 0.00001 -0.00000 0.00001 2.12900 A29 2.05974 0.00000 0.00004 0.00001 0.00005 2.05979 A30 2.07202 0.00000 -0.00005 0.00002 -0.00003 2.07199 A31 2.13940 -0.00002 0.00023 -0.00011 0.00012 2.13952 A32 2.07030 0.00002 -0.00019 0.00008 -0.00010 2.07020 A33 2.06349 0.00001 -0.00002 0.00003 0.00001 2.06350 A34 2.08996 0.00001 -0.00003 0.00001 -0.00003 2.08993 A35 2.12866 -0.00001 0.00005 -0.00003 0.00001 2.12867 A36 2.08154 0.00000 -0.00001 -0.00001 -0.00002 2.08152 A37 2.05907 -0.00001 0.00007 -0.00003 0.00004 2.05911 A38 2.14135 0.00001 -0.00007 0.00004 -0.00003 2.14132 A39 2.06680 -0.00000 0.00002 0.00004 0.00006 2.06686 A40 2.04367 0.00001 0.00006 0.00001 0.00008 2.04375 A41 2.08526 -0.00002 -0.00001 -0.00000 -0.00001 2.08525 A42 2.15367 0.00001 -0.00005 -0.00002 -0.00007 2.15360 A43 2.22800 -0.00002 0.00004 -0.00003 0.00000 2.22801 A44 2.04232 -0.00000 0.00005 -0.00004 0.00001 2.04233 A45 2.01284 0.00002 -0.00009 0.00007 -0.00001 2.01283 A46 1.96806 -0.00001 0.00001 -0.00001 0.00000 1.96806 A47 2.19041 -0.00002 0.00007 -0.00006 0.00001 2.19043 A48 2.12341 0.00003 -0.00007 0.00006 -0.00001 2.12340 A49 1.95036 0.00000 -0.00005 0.00001 -0.00004 1.95032 A50 2.09910 -0.00000 -0.00013 -0.00001 -0.00014 2.09896 A51 2.23371 -0.00000 0.00018 -0.00000 0.00018 2.23389 A52 1.99494 0.00000 -0.00003 0.00002 -0.00001 1.99493 A53 2.10064 0.00001 -0.00011 -0.00000 -0.00011 2.10053 A54 2.18756 -0.00001 0.00014 -0.00001 0.00013 2.18768 A55 2.12191 0.00001 0.00007 0.00003 0.00010 2.12201 A56 2.07972 -0.00001 -0.00001 -0.00002 -0.00003 2.07969 A57 2.08155 -0.00000 -0.00006 -0.00000 -0.00007 2.08149 A58 2.10436 0.00000 0.00004 0.00000 0.00004 2.10440 A59 2.10962 0.00000 0.00004 0.00000 0.00004 2.10966 A60 2.06920 -0.00000 -0.00008 -0.00000 -0.00008 2.06912 A61 2.08895 -0.00000 0.00001 0.00000 0.00001 2.08897 A62 2.09926 0.00000 -0.00001 0.00000 -0.00000 2.09926 A63 2.09497 0.00000 -0.00001 -0.00000 -0.00001 2.09496 A64 2.09799 -0.00000 -0.00003 -0.00001 -0.00004 2.09795 A65 2.09198 -0.00000 0.00002 -0.00001 0.00001 2.09199 A66 2.09322 0.00000 0.00001 0.00001 0.00002 2.09324 A67 2.08802 -0.00000 0.00002 -0.00000 0.00002 2.08805 A68 2.09441 0.00000 -0.00002 -0.00000 -0.00002 2.09439 A69 2.10076 -0.00000 -0.00001 0.00000 -0.00000 2.10075 A70 2.10549 0.00000 0.00002 0.00001 0.00003 2.10552 A71 2.07959 -0.00001 0.00001 -0.00002 -0.00001 2.07957 A72 2.09810 0.00000 -0.00003 0.00002 -0.00001 2.09809 A73 3.14185 -0.00000 -0.00000 -0.00001 -0.00001 3.14184 A74 3.14145 -0.00001 0.00001 -0.00008 -0.00007 3.14139 D1 -0.00620 0.00000 0.00010 -0.00001 0.00010 -0.00611 D2 3.08090 -0.00000 0.00040 -0.00016 0.00025 3.08115 D3 0.00146 -0.00000 0.00007 -0.00000 0.00006 0.00152 D4 3.13618 0.00000 0.00045 0.00006 0.00051 3.13669 D5 -2.86247 -0.00001 0.00104 -0.00067 0.00037 -2.86210 D6 -0.75863 0.00000 0.00114 -0.00063 0.00051 -0.75812 D7 1.31568 -0.00003 0.00074 -0.00077 -0.00004 1.31564 D8 0.00212 0.00000 0.00002 -0.00002 -0.00000 0.00211 D9 3.13610 0.00000 -0.00001 0.00002 0.00001 3.13610 D10 -0.00503 -0.00000 -0.00000 -0.00000 -0.00001 -0.00504 D11 3.13802 0.00000 -0.00003 0.00003 -0.00000 3.13802 D12 -0.00469 0.00000 0.00002 -0.00004 -0.00002 -0.00471 D13 -3.10769 -0.00000 0.00013 -0.00013 0.00000 -3.10769 D14 0.00158 -0.00000 -0.00002 0.00004 0.00002 0.00159 D15 -3.13254 -0.00000 0.00001 -0.00000 0.00000 -3.13254 D16 0.00645 0.00000 -0.00001 0.00003 0.00002 0.00647 D17 -3.13652 -0.00000 0.00002 -0.00000 0.00001 -3.13651 D18 3.10545 0.00000 -0.00013 0.00012 -0.00000 3.10545 D19 -0.03752 0.00000 -0.00010 0.00009 -0.00001 -0.03753 D20 1.78176 0.00000 0.00025 -0.00004 0.00021 1.78197 D21 -0.33336 0.00000 0.00026 -0.00003 0.00023 -0.33313 D22 -2.41263 -0.00000 0.00025 -0.00007 0.00019 -2.41244 D23 -1.31304 -0.00000 0.00038 -0.00015 0.00024 -1.31280 D24 2.85503 -0.00000 0.00039 -0.00014 0.00025 2.85528 D25 0.77575 -0.00001 0.00038 -0.00017 0.00021 0.77597 D26 0.00939 -0.00000 -0.00025 0.00001 -0.00024 0.00915 D27 -3.08009 0.00001 -0.00054 0.00016 -0.00038 -3.08047 D28 -0.00840 -0.00000 0.00031 -0.00002 0.00029 -0.00810 D29 -3.14030 -0.00000 0.00010 0.00000 0.00010 -3.14020 D30 1.14839 0.00001 -0.00003 0.00015 0.00012 1.14851 D31 -0.97069 0.00000 -0.00016 0.00017 0.00001 -0.97068 D32 -3.01538 -0.00000 0.00029 0.00011 0.00040 -3.01497 D33 -3.04503 0.00001 -0.00004 0.00015 0.00011 -3.04492 D34 1.11908 0.00000 -0.00018 0.00017 -0.00001 1.11908 D35 -0.92561 -0.00000 0.00028 0.00011 0.00039 -0.92522 D36 -0.95423 0.00000 0.00001 0.00013 0.00014 -0.95409 D37 -3.07331 -0.00000 -0.00012 0.00015 0.00003 -3.07328 D38 1.16519 -0.00001 0.00033 0.00009 0.00042 1.16561 D39 -0.04274 -0.00000 0.00029 0.00006 0.00035 -0.04238 D40 -3.12850 -0.00000 0.00013 0.00015 0.00028 -3.12822 D41 2.00412 -0.00001 0.00049 0.00000 0.00049 2.00461 D42 -1.08165 -0.00001 0.00033 0.00009 0.00042 -1.08122 D43 -2.18092 0.00002 0.00037 0.00019 0.00056 -2.18036 D44 1.01650 0.00002 0.00021 0.00028 0.00049 1.01699 D45 0.10058 0.00000 -0.00140 0.00019 -0.00122 0.09937 D46 -3.03436 0.00000 -0.00084 0.00020 -0.00064 -3.03500 D47 -1.94685 0.00001 -0.00174 0.00022 -0.00152 -1.94836 D48 1.20139 0.00001 -0.00118 0.00024 -0.00094 1.20045 D49 2.23890 -0.00001 -0.00154 0.00009 -0.00145 2.23745 D50 -0.89605 -0.00001 -0.00098 0.00010 -0.00087 -0.89692 D51 -3.11004 0.00000 -0.00008 0.00015 0.00007 -3.10997 D52 -0.02745 0.00000 -0.00021 0.00010 -0.00010 -0.02755 D53 -0.02209 0.00000 0.00007 0.00006 0.00013 -0.02195 D54 3.06050 0.00000 -0.00006 0.00002 -0.00004 3.06047 D55 0.05322 -0.00000 0.00012 -0.00006 0.00006 0.05328 D56 -3.12551 -0.00001 0.00017 -0.00026 -0.00008 -3.12559 D57 -3.03356 -0.00000 -0.00003 0.00002 -0.00001 -3.03357 D58 0.07089 -0.00000 0.00002 -0.00017 -0.00015 0.07074 D59 3.13772 0.00000 -0.00003 0.00004 0.00001 3.13773 D60 -0.05396 0.00000 -0.00013 0.00004 -0.00009 -0.05405 D61 0.05276 0.00001 0.00008 0.00009 0.00017 0.05293 D62 -3.13892 0.00000 -0.00002 0.00009 0.00007 -3.13885 D63 -3.10781 -0.00001 -0.00002 -0.00004 -0.00006 -3.10787 D64 0.08544 -0.00001 0.00014 -0.00006 0.00008 0.08551 D65 0.08462 -0.00000 0.00008 -0.00004 0.00004 0.08465 D66 -3.00533 -0.00000 0.00024 -0.00006 0.00018 -3.00515 D67 -0.03643 -0.00000 0.00002 -0.00006 -0.00004 -0.03647 D68 3.05096 -0.00000 -0.00014 -0.00004 -0.00018 3.05078 D69 3.06255 0.00000 -0.00002 -0.00003 -0.00004 3.06250 D70 -0.04107 0.00000 -0.00007 0.00017 0.00010 -0.04097 D71 0.08115 0.00001 0.00075 0.00020 0.00095 0.08210 D72 -3.11947 0.00000 0.00108 0.00003 0.00111 -3.11836 D73 -3.06699 0.00001 0.00020 0.00018 0.00038 -3.06661 D74 0.01557 0.00000 0.00053 0.00002 0.00054 0.01611 D75 0.00359 0.00000 -0.00023 0.00001 -0.00022 0.00337 D76 3.13493 0.00000 -0.00001 -0.00001 -0.00001 3.13491 D77 -3.13047 -0.00000 -0.00064 -0.00006 -0.00070 -3.13118 D78 0.00087 -0.00000 -0.00042 -0.00008 -0.00050 0.00037 D79 -3.08038 -0.00001 -0.00570 -0.00013 -0.00583 -3.08621 D80 0.06167 -0.00001 -0.00547 -0.00014 -0.00562 0.05605 D81 0.07204 -0.00001 -0.00593 -0.00011 -0.00605 0.06600 D82 -3.06910 -0.00001 -0.00571 -0.00012 -0.00583 -3.07493 D83 -3.13861 -0.00000 0.00005 -0.00001 0.00004 -3.13858 D84 0.00817 -0.00000 -0.00038 -0.00002 -0.00040 0.00777 D85 0.00253 -0.00000 -0.00017 -0.00000 -0.00018 0.00235 D86 -3.13388 -0.00000 -0.00060 -0.00001 -0.00061 -3.13449 D87 3.13887 0.00000 -0.00006 0.00001 -0.00004 3.13883 D88 -0.00139 0.00000 -0.00010 0.00001 -0.00009 -0.00148 D89 -0.00228 0.00000 0.00016 0.00000 0.00017 -0.00211 D90 3.14064 -0.00000 0.00012 -0.00000 0.00012 3.14076 D91 -0.00085 -0.00000 0.00008 -0.00001 0.00007 -0.00078 D92 -3.14085 -0.00000 -0.00006 -0.00001 -0.00007 -3.14093 D93 3.13567 0.00000 0.00050 0.00000 0.00050 3.13617 D94 -0.00433 0.00000 0.00036 0.00000 0.00036 -0.00398 D95 -0.00111 0.00000 0.00003 0.00001 0.00004 -0.00107 D96 3.14091 0.00000 -0.00005 0.00001 -0.00004 3.14087 D97 3.13890 0.00000 0.00017 0.00002 0.00019 3.13909 D98 -0.00227 0.00000 0.00009 0.00002 0.00011 -0.00216 D99 0.00135 -0.00000 -0.00004 -0.00001 -0.00005 0.00130 D100 -3.14103 0.00000 -0.00001 -0.00000 -0.00001 -3.14104 D101 -3.14067 -0.00000 0.00004 -0.00001 0.00003 -3.14064 D102 0.00014 -0.00000 0.00008 -0.00001 0.00007 0.00021 D103 0.00036 0.00000 -0.00006 0.00000 -0.00005 0.00030 D104 3.14061 0.00000 -0.00002 0.00001 -0.00001 3.14060 D105 -3.14044 -0.00000 -0.00009 -0.00001 -0.00010 -3.14054 D106 -0.00020 -0.00000 -0.00005 -0.00000 -0.00005 -0.00025 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.025918 0.000006 NO RMS Displacement 0.004244 0.000004 NO Predicted change in Energy=-9.721278D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196626 5.357034 7.721876 2 9 0 -0.348682 7.419304 1.469423 3 9 0 2.953769 10.149448 4.814855 4 8 0 2.729746 5.925414 5.047940 5 1 0 1.785096 5.732935 4.978395 6 7 0 5.156830 6.087709 1.631289 7 7 0 4.906638 8.149545 2.525488 8 7 0 4.746140 7.198547 3.470828 9 7 0 1.883668 7.727758 8.746524 10 7 0 -0.104233 9.146970 15.942847 11 6 0 5.151361 7.433115 1.444244 12 6 0 4.893595 5.979396 2.920380 13 6 0 4.414835 7.548231 4.828287 14 6 0 2.914991 7.316688 5.135416 15 6 0 2.015188 8.094763 4.123527 16 6 0 1.194719 7.391793 3.236044 17 6 0 0.434828 8.106605 2.322812 18 6 0 0.417957 9.502108 2.307388 19 6 0 1.257430 10.199088 3.161438 20 6 0 2.046424 9.486577 4.025064 21 6 0 2.563956 7.841861 6.471274 22 6 0 2.205992 7.121500 7.593435 23 6 0 1.765183 5.504641 9.339821 24 6 0 1.641941 6.851352 9.725360 25 6 0 1.270135 7.321153 11.068287 26 6 0 1.074977 6.428296 12.129979 27 6 0 0.721409 6.893680 13.386294 28 6 0 0.558746 8.269007 13.596220 29 6 0 0.753714 9.171198 12.541462 30 6 0 1.106582 8.695486 11.290010 31 6 0 0.193123 8.753185 14.890784 32 1 0 5.339298 7.899901 0.486611 33 1 0 4.802292 5.066703 3.491123 34 1 0 1.169369 6.309063 3.197599 35 1 0 -0.298093 9.997795 1.651322 36 1 0 2.579517 8.919826 6.596960 37 1 0 1.611954 4.621722 9.945951 38 1 0 1.200980 5.360400 11.989363 39 1 0 0.572149 6.198371 14.204848 40 1 0 0.627396 10.235391 12.707822 41 1 0 1.258809 9.384928 10.467310 42 1 0 4.668995 8.596380 4.970409 43 1 0 4.999650 6.931133 5.514684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.058662 0.000000 3 F 5.656083 5.436155 0.000000 4 O 2.785176 4.951183 4.236387 0.000000 5 H 2.799526 4.439564 4.571448 0.966566 0.000000 6 N 6.811163 5.666570 5.611265 4.194113 4.764197 7 N 6.491897 5.409891 3.613103 4.006043 4.647664 8 N 5.287967 5.478281 3.704972 2.859019 3.631605 9 N 2.601573 7.618053 4.740013 4.200454 4.264720 10 N 9.340340 14.578223 11.583979 11.709349 11.638059 11 C 7.242185 5.500119 4.854781 4.596086 5.168421 12 C 5.542142 5.626729 4.974062 3.035073 3.736165 13 C 4.253781 5.830067 2.983492 2.349746 3.198962 14 C 3.323563 4.909338 2.851104 1.406276 1.951818 15 C 4.525063 3.617788 2.362330 2.463982 2.522295 16 C 5.026604 2.346017 3.632019 2.790975 2.477123 17 C 6.309831 1.347050 4.090055 4.177388 3.809154 18 C 7.047125 2.372340 3.624469 5.064359 4.817677 19 C 6.717527 3.629010 2.369349 4.898049 4.850390 20 C 5.544556 4.067118 1.373479 3.767636 3.881618 21 C 2.805940 5.803493 2.867166 2.392934 2.698681 22 C 1.769159 6.642181 4.177099 2.860853 2.990602 23 C 1.680975 8.371231 6.592594 4.419012 4.367442 24 C 2.560197 8.511500 6.058993 4.890698 4.879040 25 C 3.989312 9.734905 7.066774 6.350049 6.314618 26 C 4.673016 10.800757 8.419494 7.290159 7.220316 27 C 6.051709 11.976360 9.436792 8.631286 8.554036 28 C 6.757970 12.190349 9.294330 9.125719 9.066560 29 C 6.313339 11.263856 8.093063 8.401945 8.371702 30 C 5.006500 10.009514 6.888668 7.019359 7.005254 31 C 8.181755 13.498360 10.540165 10.550465 10.483881 32 H 8.288040 5.792238 5.430000 5.613740 6.124068 33 H 4.977254 6.012864 5.568088 2.730662 3.429186 34 H 4.736106 2.554155 4.533007 2.450658 1.970349 35 H 8.038153 2.585394 4.539333 6.106481 5.796388 36 H 3.755733 6.092418 2.197256 3.374690 3.661576 37 H 2.414340 9.139042 7.660573 5.190336 5.093269 38 H 4.382096 10.830959 8.802320 7.130197 7.045116 39 H 6.736149 12.826911 10.462079 9.411625 9.317473 40 H 7.149861 11.626895 8.229115 9.037121 9.019780 41 H 4.963954 9.349314 5.950431 6.595563 6.613790 42 H 4.916965 6.230529 2.319098 3.301629 4.064020 43 H 3.899543 6.723623 3.877234 2.526219 3.472268 6 7 8 9 10 6 N 0.000000 7 N 2.261272 0.000000 8 N 2.187814 1.350490 0.000000 9 N 8.001870 6.929469 6.025510 0.000000 10 N 15.551803 14.357201 13.523081 7.599538 0.000000 11 C 1.358356 1.319943 2.079969 8.005494 15.516703 12 C 1.320144 2.205823 1.345758 6.786780 14.303722 13 C 3.592281 2.430295 1.440395 4.668149 12.104189 14 C 4.337642 3.387039 2.477482 3.777924 11.369530 15 C 4.484354 3.304121 2.947425 4.639407 12.053855 16 C 4.469250 3.854533 3.564415 5.563535 12.893051 17 C 5.181838 4.476607 4.553012 6.595965 13.670344 18 C 5.879808 4.693107 5.039162 6.838063 13.650075 19 C 5.869422 4.233412 4.611948 6.139449 12.896724 20 C 5.192021 3.495312 3.582000 5.041043 12.115041 21 C 5.764156 4.599136 3.765429 2.377514 9.926391 22 C 6.732262 5.833906 4.842951 1.342034 8.896761 23 C 8.441842 7.956091 6.797094 2.303973 7.769250 24 C 8.857289 8.011348 6.991120 1.335903 6.853914 25 C 10.280307 9.321470 8.355777 2.435638 5.383664 26 C 11.269429 10.482870 9.436716 3.713536 4.829046 27 C 12.589786 11.706855 10.705507 4.855306 3.506418 28 C 13.002308 11.894517 11.009255 5.056473 2.591722 29 C 12.162533 10.890835 10.104811 4.214483 3.508003 30 C 10.793327 9.568455 8.753674 2.830138 4.828955 31 C 14.406851 13.246968 12.392024 6.454562 1.162035 32 H 2.151190 2.099175 3.122384 8.955287 16.434185 33 H 2.151077 3.232221 2.132680 6.574103 13.991712 34 H 4.289775 4.219749 3.695825 5.771784 13.119342 35 H 6.711584 5.591907 6.049023 7.762412 14.318142 36 H 6.270671 4.752442 4.174896 2.554576 9.726239 37 H 9.156903 8.852330 7.641359 3.340646 7.706226 38 H 11.111590 10.539268 9.408102 4.072647 5.627765 39 H 13.383794 12.609612 11.560351 5.818282 3.488893 40 H 12.665252 11.240222 10.559760 4.853691 3.490750 41 H 10.204974 8.826402 8.117419 2.469365 5.647656 42 H 4.204894 2.496753 2.051495 4.771959 11.978366 43 H 3.977037 3.229314 2.076806 4.559468 11.819736 11 12 13 14 15 11 C 0.000000 12 C 2.087755 0.000000 13 C 3.465180 2.516061 0.000000 14 C 4.317367 3.257239 1.548377 0.000000 15 C 4.177549 3.769292 2.560017 1.561719 0.000000 16 C 4.343648 3.971925 3.595672 2.563707 1.398199 17 C 4.844704 4.976214 4.735994 3.832222 2.395882 18 C 5.237448 5.728577 5.113472 4.359929 2.798236 19 C 5.075634 5.575446 4.446867 3.866824 2.434748 20 C 4.529677 4.650486 3.164130 2.587606 1.395642 21 C 5.668578 4.637331 2.492263 1.477683 2.424257 22 C 6.825310 5.510449 3.564706 2.565665 3.608866 23 C 8.804848 7.156924 5.617014 4.720444 5.829318 24 C 9.012844 7.592187 5.670617 4.785893 5.750297 25 C 10.377796 9.017658 6.991301 6.156665 7.027323 26 C 11.480919 9.979983 8.107010 7.286893 8.231913 27 C 12.748649 11.303911 9.343945 8.547966 9.429492 28 C 13.017732 11.747629 9.605497 8.834252 9.585588 29 C 12.062690 10.949494 8.690851 7.934723 8.579724 30 C 10.718813 9.579630 7.349462 6.561285 7.248788 31 C 14.392226 13.155946 10.978552 10.229335 10.940168 32 H 1.081790 3.132127 4.452915 5.275300 4.931007 33 H 3.148249 1.080321 2.845367 3.365715 4.163776 34 H 4.493774 3.749052 3.837672 2.796004 2.182080 35 H 6.026360 6.686678 6.189116 5.445287 3.883889 36 H 5.947703 5.245791 2.894454 2.195155 2.667784 37 H 9.628622 7.872172 6.527716 5.665862 6.791556 38 H 11.449943 9.811473 8.148403 7.330859 8.367261 39 H 13.613478 12.085613 10.222927 9.433670 10.359136 40 H 12.457416 11.493823 9.146179 8.431681 8.955355 41 H 10.018845 9.042426 6.718075 5.953961 6.517685 42 H 3.744290 3.331917 1.087848 2.177468 2.830463 43 H 4.104081 2.765404 1.092684 2.153671 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386501 0.000000 18 C 2.432939 1.395690 0.000000 19 C 2.808986 2.399677 1.385603 0.000000 20 C 2.395010 2.720152 2.366972 1.369683 0.000000 21 C 3.541763 4.670441 4.969877 4.268319 2.992804 22 C 4.481360 5.646851 6.066849 5.478496 4.283961 23 C 6.414270 7.601215 8.200601 7.776121 6.646920 24 C 6.527120 7.604637 7.971885 7.378363 6.292963 25 C 7.832924 8.820318 9.068413 8.414329 7.409364 26 C 8.946773 9.970308 10.313258 9.730719 8.717020 27 C 10.173481 11.133461 11.385875 10.759216 9.803643 28 C 10.416679 11.275259 11.356852 10.634756 9.762309 29 C 9.484280 10.278903 10.244925 9.449610 8.619721 30 C 8.159274 9.011586 9.045018 8.267845 7.368078 31 C 11.776653 12.586915 12.607668 11.865957 11.047012 32 H 4.999509 5.241010 5.486519 5.394683 5.087358 33 H 4.299499 5.448000 6.347948 6.246288 5.235951 34 H 1.083708 2.129780 3.398916 3.891189 3.398605 35 H 3.395744 2.136509 1.090347 2.177297 3.375316 36 H 3.943134 4.850708 4.838576 3.897080 2.687014 37 H 7.271192 8.464177 9.142835 8.789898 7.675446 38 H 8.985944 10.078237 10.559712 10.067192 9.009449 39 H 11.051086 12.035074 12.348603 11.765723 10.798786 40 H 9.905679 10.602700 10.428355 9.567220 8.829759 41 H 7.501194 8.285283 8.203968 7.351097 6.491010 42 H 4.065667 5.017751 5.097386 4.180888 2.926432 43 H 4.458913 5.692748 6.155369 5.497409 4.179809 21 22 23 24 25 21 C 0.000000 22 C 1.380690 0.000000 23 C 3.785392 2.420415 0.000000 24 C 3.524243 2.221764 1.406222 0.000000 25 C 4.803919 3.604203 2.555852 1.470512 0.000000 26 C 6.019648 4.726516 3.019025 2.506516 1.400882 27 C 7.218832 5.984405 4.403731 3.775131 2.420123 28 C 7.414052 6.329583 5.216718 4.262231 2.791944 29 C 6.472348 5.549175 4.971641 3.755138 2.420662 30 C 5.106157 4.165429 3.797168 2.477008 1.401678 31 C 8.794289 7.743729 6.620997 5.691893 4.221630 32 H 6.597127 7.805797 9.843317 10.006217 11.351867 33 H 4.646822 5.271805 6.604777 7.213771 8.658642 34 H 3.874441 4.588901 6.223261 6.567272 7.936133 35 H 6.005940 7.060611 9.141037 8.879973 9.914786 36 H 1.085380 2.089608 4.455325 3.865814 4.925749 37 H 4.832078 3.483691 1.081859 2.240716 2.943365 38 H 6.201988 4.841044 2.712786 2.746470 2.167422 39 H 8.153313 6.872582 5.056983 4.651522 3.403798 40 H 6.955126 6.192353 5.917600 4.623430 3.404993 41 H 4.478032 3.778812 4.072380 2.667637 2.149528 42 H 2.693155 3.888692 6.089560 5.900655 7.096659 43 H 2.770757 3.487402 5.208487 5.386127 6.701038 26 27 28 29 30 26 C 0.000000 27 C 1.385612 0.000000 28 C 2.409268 1.400733 0.000000 29 C 2.792139 2.429378 1.401597 0.000000 30 C 2.417994 2.790926 2.408446 1.384539 0.000000 31 C 3.715483 2.449558 1.429687 2.451186 3.715280 32 H 12.486716 13.738239 13.958931 12.960062 11.630231 33 H 9.506664 10.858447 11.418206 10.730634 9.362104 34 H 8.933675 10.215281 10.599319 9.781225 8.437184 35 H 11.154770 12.181317 12.099730 10.971996 9.827178 36 H 6.251853 7.324814 7.314145 6.223652 4.923880 37 H 2.884793 4.217917 5.266535 5.307634 4.319426 38 H 1.084460 2.128933 3.384443 3.876473 3.408930 39 H 2.147273 1.084326 2.158273 3.411381 3.875239 40 H 3.876623 3.411187 2.158849 1.084499 2.147351 41 H 3.397048 3.874995 3.394914 2.145439 1.084131 42 H 8.299217 9.450384 9.560645 8.542873 7.255203 43 H 7.708310 8.959186 9.317873 8.510081 7.184937 31 32 33 34 35 31 C 0.000000 32 H 15.319641 0.000000 33 H 12.836934 4.164430 0.000000 34 H 11.985715 5.221927 3.850681 0.000000 35 H 13.306905 6.126817 7.329015 4.260418 0.000000 36 H 8.631927 6.781814 5.425266 4.512234 5.822542 37 H 6.597987 10.682634 7.213950 6.970169 10.067339 38 H 4.576572 12.485513 9.234489 8.842855 11.429250 39 H 2.672310 14.622275 11.574052 11.023994 13.144731 40 H 2.674108 13.304680 11.361894 10.303112 11.097710 41 H 4.593682 10.884394 8.937031 7.894152 8.973361 42 H 10.884478 4.586810 3.829449 4.541151 6.136144 43 H 10.692700 5.131801 2.758595 4.519613 7.238512 36 37 38 39 40 36 H 0.000000 37 H 5.534042 0.000000 38 H 6.606655 2.211351 0.000000 39 H 8.325611 4.658885 2.450714 0.000000 40 H 6.548597 6.333290 4.960920 4.306004 0.000000 41 H 4.115847 4.804649 4.303117 4.959318 2.478278 42 H 2.667621 7.063953 8.471388 10.383133 8.881916 43 H 3.314101 6.037052 7.669327 9.780525 9.043006 41 42 43 41 H 0.000000 42 H 6.516678 0.000000 43 H 6.674092 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): 0.3168200 0.0585080 0.0553869 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 2805.6738683987 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.005903 -0.003318 0.001945 Rot= 1.000000 0.000057 -0.000016 -0.000217 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3279 3181. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1951 1834. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291529 A.U. after 8 cycles NFock= 8 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 0.000004805 -0.000033162 0.000005876 2 9 0.000005182 0.000006684 0.000018221 3 9 0.000033836 0.000029643 0.000033556 4 8 -0.000041191 -0.000043060 -0.000022784 5 1 0.000029006 0.000000737 0.000017119 6 7 -0.000003065 -0.000017352 0.000030556 7 7 0.000004874 -0.000012268 -0.000012019 8 7 -0.000022423 -0.000000592 0.000034010 9 7 0.000003762 -0.000023461 -0.000043161 10 7 -0.000007095 0.000008882 0.000022917 11 6 -0.000000901 0.000025737 -0.000013920 12 6 0.000011989 -0.000009820 -0.000047650 13 6 0.000006313 -0.000017936 -0.000011069 14 6 0.000064710 0.000080604 -0.000019612 15 6 -0.000017185 -0.000028876 0.000003109 16 6 -0.000010842 0.000019374 -0.000007993 17 6 -0.000007459 -0.000053066 -0.000027998 18 6 0.000004678 0.000050127 0.000018263 19 6 0.000034463 -0.000010971 0.000031371 20 6 -0.000075822 -0.000011424 -0.000077144 21 6 -0.000032816 -0.000010152 0.000028635 22 6 -0.000011788 0.000066475 0.000019500 23 6 -0.000007468 0.000033628 0.000008074 24 6 0.000010336 -0.000038217 -0.000003946 25 6 -0.000004374 -0.000012446 0.000016912 26 6 0.000002777 -0.000008476 -0.000006462 27 6 0.000000019 -0.000014319 0.000015419 28 6 -0.000008930 0.000011937 0.000025633 29 6 0.000003293 0.000014415 -0.000014646 30 6 0.000002260 0.000013925 0.000011354 31 6 0.000022461 -0.000018999 -0.000043796 32 1 -0.000004000 -0.000000379 0.000002957 33 1 -0.000001516 0.000009985 0.000003526 34 1 0.000013322 0.000006244 0.000023299 35 1 0.000001193 -0.000012122 0.000000482 36 1 0.000001630 -0.000005817 -0.000015759 37 1 0.000006013 0.000003937 -0.000000911 38 1 -0.000001285 0.000009966 0.000003953 39 1 0.000002375 0.000003922 -0.000005327 40 1 0.000002944 -0.000004445 -0.000002023 41 1 0.000000835 -0.000003386 0.000001265 42 1 0.000000699 -0.000012148 -0.000001111 43 1 -0.000015615 0.000006673 0.000001324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080604 RMS 0.000023417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056602 RMS 0.000011340 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= -1.21D-07 DEPred=-9.72D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.23D-02 DXMaxT set to 1.40D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00054 0.00254 0.00689 0.00950 0.01188 Eigenvalues --- 0.01268 0.01490 0.01575 0.01724 0.01794 Eigenvalues --- 0.01817 0.01896 0.02020 0.02047 0.02074 Eigenvalues --- 0.02076 0.02123 0.02138 0.02143 0.02173 Eigenvalues --- 0.02179 0.02181 0.02194 0.02209 0.02215 Eigenvalues --- 0.02274 0.02292 0.02305 0.02396 0.02453 Eigenvalues --- 0.02477 0.02525 0.02565 0.03760 0.04554 Eigenvalues --- 0.05525 0.06172 0.06545 0.07030 0.07469 Eigenvalues --- 0.08294 0.08493 0.09385 0.11865 0.12995 Eigenvalues --- 0.15811 0.15874 0.15978 0.16000 0.16001 Eigenvalues --- 0.16002 0.16005 0.16010 0.16065 0.16302 Eigenvalues --- 0.16959 0.17905 0.19955 0.22041 0.22271 Eigenvalues --- 0.22989 0.23206 0.23563 0.23681 0.23776 Eigenvalues --- 0.23878 0.24011 0.24775 0.24909 0.24986 Eigenvalues --- 0.25021 0.25123 0.25333 0.25866 0.27407 Eigenvalues --- 0.27675 0.28371 0.31574 0.33317 0.34392 Eigenvalues --- 0.34629 0.34739 0.34984 0.35215 0.35326 Eigenvalues --- 0.35370 0.35439 0.35447 0.35544 0.35772 Eigenvalues --- 0.35829 0.35942 0.36315 0.37031 0.39261 Eigenvalues --- 0.39982 0.41217 0.41759 0.42466 0.42624 Eigenvalues --- 0.43424 0.44681 0.45482 0.45619 0.46566 Eigenvalues --- 0.46708 0.46817 0.47189 0.47886 0.48817 Eigenvalues --- 0.49317 0.50178 0.51826 0.52331 0.53615 Eigenvalues --- 0.54169 0.54424 0.55556 0.57167 0.59796 Eigenvalues --- 0.64560 0.73812 1.28429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.24227368D-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. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.47861 -0.27598 -0.20263 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00252594 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000379 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 3.34323 0.00003 -0.00008 0.00008 0.00000 3.34323 R2 3.17658 -0.00000 0.00005 0.00002 0.00007 3.17666 R3 2.54556 -0.00002 -0.00000 -0.00003 -0.00003 2.54553 R4 2.59550 0.00006 -0.00005 0.00006 0.00000 2.59550 R5 1.82654 -0.00003 0.00000 -0.00001 -0.00001 1.82654 R6 2.65748 0.00004 -0.00010 0.00005 -0.00005 2.65743 R7 2.56692 0.00002 -0.00002 0.00001 -0.00001 2.56691 R8 2.49471 -0.00002 0.00000 -0.00003 -0.00003 2.49468 R9 2.55206 0.00001 -0.00001 0.00000 -0.00001 2.55205 R10 2.49433 -0.00001 0.00001 -0.00001 0.00001 2.49434 R11 2.54311 0.00001 0.00000 0.00002 0.00002 2.54314 R12 2.72195 -0.00000 0.00001 -0.00002 -0.00001 2.72194 R13 2.53608 -0.00003 -0.00001 -0.00004 -0.00005 2.53603 R14 2.52449 0.00002 0.00001 0.00002 0.00003 2.52452 R15 2.19593 0.00003 -0.00000 0.00001 0.00000 2.19593 R16 2.04429 -0.00000 -0.00000 -0.00000 -0.00000 2.04428 R17 2.04151 -0.00001 -0.00000 -0.00000 -0.00000 2.04151 R18 2.92601 -0.00001 -0.00003 -0.00004 -0.00007 2.92594 R19 2.05573 -0.00001 -0.00001 -0.00001 -0.00002 2.05572 R20 2.06487 -0.00001 0.00001 -0.00001 -0.00000 2.06487 R21 2.95122 -0.00000 0.00015 0.00001 0.00015 2.95137 R22 2.79242 0.00002 -0.00004 0.00003 -0.00001 2.79241 R23 2.64221 -0.00003 0.00003 -0.00002 0.00001 2.64223 R24 2.63738 0.00001 -0.00001 -0.00000 -0.00001 2.63737 R25 2.62011 -0.00001 -0.00001 -0.00001 -0.00002 2.62008 R26 2.04791 -0.00001 0.00000 -0.00001 -0.00001 2.04791 R27 2.63747 0.00004 0.00001 0.00004 0.00004 2.63752 R28 2.61841 -0.00000 -0.00003 -0.00001 -0.00004 2.61837 R29 2.06046 -0.00001 -0.00000 -0.00001 -0.00001 2.06045 R30 2.58833 -0.00005 0.00003 -0.00004 -0.00002 2.58831 R31 2.60913 0.00000 0.00004 0.00001 0.00005 2.60918 R32 2.05107 -0.00001 -0.00000 -0.00001 -0.00001 2.05106 R33 2.65737 -0.00004 -0.00000 -0.00005 -0.00005 2.65733 R34 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R35 2.77886 0.00002 0.00003 0.00001 0.00004 2.77891 R36 2.64728 0.00000 0.00000 -0.00001 -0.00000 2.64728 R37 2.64879 0.00001 0.00001 0.00001 0.00002 2.64881 R38 2.61843 0.00000 -0.00001 0.00000 -0.00001 2.61842 R39 2.04933 -0.00001 -0.00002 -0.00000 -0.00002 2.04931 R40 2.64700 0.00001 -0.00000 0.00001 0.00001 2.64701 R41 2.04908 -0.00001 0.00000 -0.00000 0.00000 2.04908 R42 2.64864 0.00001 -0.00001 0.00001 0.00000 2.64864 R43 2.70172 -0.00003 0.00000 -0.00002 -0.00002 2.70170 R44 2.61640 -0.00001 -0.00000 -0.00001 -0.00001 2.61639 R45 2.04941 -0.00001 0.00000 -0.00000 0.00000 2.04941 R46 2.04871 -0.00000 -0.00000 -0.00000 -0.00001 2.04870 A1 1.55445 -0.00000 0.00002 -0.00001 0.00001 1.55446 A2 1.90734 0.00001 0.00002 0.00002 0.00004 1.90739 A3 1.78741 0.00000 -0.00001 -0.00000 -0.00001 1.78740 A4 1.78568 0.00001 -0.00002 0.00001 -0.00001 1.78566 A5 1.91622 -0.00001 0.00001 -0.00002 -0.00001 1.91622 A6 2.11306 -0.00000 -0.00001 -0.00001 -0.00003 2.11303 A7 2.25313 0.00002 -0.00000 0.00004 0.00004 2.25317 A8 1.95697 0.00001 0.00002 0.00002 0.00003 1.95701 A9 2.01036 -0.00001 0.00002 -0.00000 0.00002 2.01038 A10 2.15146 0.00001 0.00000 0.00001 0.00001 2.15147 A11 2.12134 0.00000 -0.00002 -0.00000 -0.00002 2.12132 A12 1.92509 0.00001 -0.00001 0.00002 0.00001 1.92510 A13 2.21686 0.00000 -0.00003 0.00001 -0.00002 2.21684 A14 2.14124 -0.00001 0.00004 -0.00003 0.00001 2.14125 A15 1.95350 0.00001 -0.00001 0.00002 0.00001 1.95351 A16 1.87894 -0.00000 -0.00000 0.00001 0.00001 1.87895 A17 1.90900 0.00001 -0.00001 0.00001 0.00000 1.90901 A18 1.92248 0.00000 0.00000 0.00001 0.00001 1.92250 A19 1.88534 -0.00001 -0.00000 -0.00006 -0.00006 1.88528 A20 1.91456 0.00000 0.00002 0.00000 0.00002 1.91458 A21 1.83714 -0.00001 0.00005 -0.00006 -0.00001 1.83713 A22 1.95703 0.00000 0.00002 -0.00004 -0.00002 1.95701 A23 1.95687 -0.00001 0.00006 0.00002 0.00008 1.95695 A24 1.93379 0.00001 0.00003 0.00007 0.00010 1.93389 A25 1.93508 0.00002 0.00015 0.00010 0.00026 1.93534 A26 1.84607 -0.00001 -0.00030 -0.00008 -0.00039 1.84568 A27 2.09309 -0.00001 -0.00004 -0.00000 -0.00004 2.09305 A28 2.12900 0.00001 0.00001 -0.00001 0.00000 2.12901 A29 2.05979 0.00000 0.00003 0.00001 0.00004 2.05984 A30 2.07199 0.00000 -0.00002 0.00000 -0.00002 2.07197 A31 2.13952 -0.00003 0.00009 -0.00009 -0.00000 2.13952 A32 2.07020 0.00003 -0.00008 0.00009 0.00002 2.07021 A33 2.06350 0.00000 0.00000 0.00002 0.00002 2.06352 A34 2.08993 0.00001 -0.00002 -0.00000 -0.00002 2.08991 A35 2.12867 -0.00002 0.00001 -0.00002 -0.00001 2.12866 A36 2.08152 0.00000 -0.00001 0.00001 -0.00001 2.08152 A37 2.05911 -0.00001 0.00003 -0.00003 -0.00000 2.05911 A38 2.14132 0.00001 -0.00002 0.00003 0.00000 2.14132 A39 2.06686 -0.00001 0.00004 0.00000 0.00004 2.06690 A40 2.04375 -0.00000 0.00005 -0.00001 0.00004 2.04379 A41 2.08525 -0.00001 -0.00001 0.00000 -0.00001 2.08524 A42 2.15360 0.00002 -0.00004 0.00001 -0.00004 2.15356 A43 2.22801 -0.00000 0.00001 0.00002 0.00003 2.22803 A44 2.04233 -0.00001 0.00001 -0.00006 -0.00005 2.04228 A45 2.01283 0.00002 -0.00002 0.00004 0.00002 2.01285 A46 1.96806 -0.00001 0.00000 -0.00002 -0.00002 1.96804 A47 2.19043 -0.00001 0.00002 -0.00003 -0.00001 2.19041 A48 2.12340 0.00003 -0.00001 0.00004 0.00003 2.12342 A49 1.95032 0.00001 -0.00003 0.00001 -0.00002 1.95029 A50 2.09896 -0.00000 -0.00009 0.00000 -0.00008 2.09888 A51 2.23389 -0.00000 0.00012 -0.00001 0.00011 2.23399 A52 1.99493 -0.00000 -0.00001 0.00001 -0.00000 1.99493 A53 2.10053 0.00001 -0.00007 0.00001 -0.00006 2.10047 A54 2.18768 -0.00001 0.00008 -0.00002 0.00006 2.18775 A55 2.12201 0.00001 0.00006 0.00000 0.00006 2.12207 A56 2.07969 -0.00001 -0.00002 -0.00001 -0.00002 2.07967 A57 2.08149 0.00000 -0.00004 0.00000 -0.00004 2.08145 A58 2.10440 0.00000 0.00003 -0.00000 0.00002 2.10442 A59 2.10966 0.00000 0.00003 -0.00000 0.00003 2.10969 A60 2.06912 -0.00000 -0.00005 0.00000 -0.00005 2.06907 A61 2.08897 -0.00000 0.00001 0.00000 0.00001 2.08898 A62 2.09926 0.00000 -0.00000 0.00000 -0.00000 2.09926 A63 2.09496 0.00000 -0.00001 -0.00000 -0.00001 2.09495 A64 2.09795 0.00000 -0.00002 -0.00000 -0.00002 2.09793 A65 2.09199 -0.00001 0.00001 -0.00001 0.00000 2.09200 A66 2.09324 0.00000 0.00001 0.00001 0.00002 2.09326 A67 2.08805 -0.00000 0.00001 -0.00000 0.00001 2.08806 A68 2.09439 0.00000 -0.00001 0.00000 -0.00001 2.09438 A69 2.10075 0.00000 -0.00000 0.00000 -0.00000 2.10075 A70 2.10552 0.00000 0.00002 0.00000 0.00002 2.10554 A71 2.07957 -0.00000 -0.00001 -0.00001 -0.00002 2.07955 A72 2.09809 0.00000 -0.00001 0.00001 0.00000 2.09809 A73 3.14184 -0.00000 -0.00001 -0.00000 -0.00001 3.14183 A74 3.14139 -0.00001 -0.00003 -0.00004 -0.00008 3.14131 D1 -0.00611 0.00000 0.00007 0.00004 0.00010 -0.00600 D2 3.08115 -0.00000 0.00018 -0.00014 0.00003 3.08118 D3 0.00152 -0.00000 0.00004 -0.00006 -0.00002 0.00150 D4 3.13669 0.00000 0.00032 0.00007 0.00039 3.13707 D5 -2.86210 -0.00001 0.00032 -0.00063 -0.00032 -2.86241 D6 -0.75812 0.00000 0.00040 -0.00061 -0.00021 -0.75834 D7 1.31564 -0.00002 0.00006 -0.00073 -0.00066 1.31498 D8 0.00211 0.00000 0.00000 0.00006 0.00007 0.00218 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13611 D10 -0.00504 -0.00000 -0.00000 -0.00001 -0.00001 -0.00505 D11 3.13802 0.00000 -0.00001 -0.00002 -0.00003 3.13799 D12 -0.00471 0.00000 0.00000 0.00008 0.00008 -0.00463 D13 -3.10769 -0.00000 0.00002 -0.00005 -0.00003 -3.10772 D14 0.00159 -0.00000 -0.00000 -0.00009 -0.00009 0.00150 D15 -3.13254 -0.00000 -0.00000 -0.00003 -0.00003 -3.13257 D16 0.00647 -0.00000 0.00000 -0.00005 -0.00005 0.00642 D17 -3.13651 -0.00000 0.00000 -0.00004 -0.00003 -3.13654 D18 3.10545 0.00000 -0.00002 0.00009 0.00007 3.10552 D19 -0.03753 0.00000 -0.00002 0.00010 0.00008 -0.03745 D20 1.78197 0.00000 0.00015 -0.00001 0.00014 1.78212 D21 -0.33313 -0.00000 0.00015 -0.00004 0.00011 -0.33302 D22 -2.41244 -0.00000 0.00013 -0.00006 0.00007 -2.41237 D23 -1.31280 -0.00000 0.00017 -0.00016 0.00001 -1.31279 D24 2.85528 -0.00000 0.00018 -0.00020 -0.00002 2.85526 D25 0.77597 -0.00001 0.00016 -0.00021 -0.00005 0.77591 D26 0.00915 0.00000 -0.00016 -0.00000 -0.00016 0.00899 D27 -3.08047 0.00001 -0.00026 0.00017 -0.00009 -3.08057 D28 -0.00810 -0.00000 0.00019 -0.00004 0.00015 -0.00795 D29 -3.14020 -0.00000 0.00006 -0.00004 0.00003 -3.14017 D30 1.14851 0.00000 0.00004 -0.00019 -0.00015 1.14836 D31 -0.97068 0.00000 -0.00003 -0.00014 -0.00018 -0.97085 D32 -3.01497 -0.00000 0.00022 -0.00015 0.00008 -3.01489 D33 -3.04492 0.00000 0.00003 -0.00015 -0.00012 -3.04504 D34 1.11908 0.00000 -0.00004 -0.00011 -0.00015 1.11893 D35 -0.92522 -0.00000 0.00022 -0.00011 0.00011 -0.92511 D36 -0.95409 -0.00000 0.00005 -0.00018 -0.00012 -0.95422 D37 -3.07328 -0.00000 -0.00002 -0.00013 -0.00015 -3.07343 D38 1.16561 -0.00001 0.00024 -0.00014 0.00011 1.16572 D39 -0.04238 0.00000 0.00021 0.00019 0.00041 -0.04198 D40 -3.12822 0.00000 0.00016 0.00024 0.00040 -3.12782 D41 2.00461 -0.00001 0.00031 0.00014 0.00045 2.00506 D42 -1.08122 -0.00001 0.00025 0.00019 0.00044 -1.08079 D43 -2.18036 0.00002 0.00033 0.00025 0.00058 -2.17978 D44 1.01699 0.00002 0.00027 0.00030 0.00057 1.01756 D45 0.09937 0.00001 -0.00080 0.00035 -0.00045 0.09892 D46 -3.03500 0.00001 -0.00043 0.00029 -0.00014 -3.03514 D47 -1.94836 0.00001 -0.00100 0.00035 -0.00065 -1.94902 D48 1.20045 0.00001 -0.00063 0.00029 -0.00034 1.20011 D49 2.23745 -0.00000 -0.00094 0.00026 -0.00068 2.23677 D50 -0.89692 -0.00001 -0.00057 0.00020 -0.00037 -0.89729 D51 -3.10997 0.00000 0.00003 0.00011 0.00013 -3.10984 D52 -0.02755 0.00000 -0.00008 0.00011 0.00003 -0.02752 D53 -0.02195 0.00000 0.00008 0.00006 0.00014 -0.02181 D54 3.06047 0.00000 -0.00002 0.00006 0.00004 3.06050 D55 0.05328 -0.00000 0.00004 -0.00018 -0.00014 0.05314 D56 -3.12559 -0.00000 -0.00002 -0.00014 -0.00016 -3.12575 D57 -3.03357 -0.00000 -0.00001 -0.00013 -0.00014 -3.03372 D58 0.07074 -0.00000 -0.00008 -0.00009 -0.00016 0.07058 D59 3.13773 0.00000 0.00000 0.00008 0.00008 3.13782 D60 -0.05405 -0.00000 -0.00006 -0.00002 -0.00008 -0.05413 D61 0.05293 0.00000 0.00010 0.00009 0.00018 0.05312 D62 -3.13885 -0.00000 0.00003 -0.00001 0.00002 -3.13883 D63 -3.10787 -0.00000 -0.00004 -0.00009 -0.00013 -3.10800 D64 0.08551 -0.00000 0.00006 -0.00009 -0.00003 0.08548 D65 0.08465 0.00000 0.00003 0.00001 0.00003 0.08469 D66 -3.00515 0.00000 0.00012 0.00001 0.00013 -3.00502 D67 -0.03647 -0.00000 -0.00002 -0.00003 -0.00005 -0.03652 D68 3.05078 -0.00000 -0.00011 -0.00004 -0.00015 3.05063 D69 3.06250 0.00000 -0.00002 0.00012 0.00010 3.06260 D70 -0.04097 0.00000 0.00004 0.00008 0.00012 -0.04085 D71 0.08210 0.00001 0.00059 0.00018 0.00077 0.08287 D72 -3.11836 -0.00000 0.00071 -0.00001 0.00069 -3.11767 D73 -3.06661 0.00001 0.00023 0.00024 0.00047 -3.06615 D74 0.01611 -0.00000 0.00035 0.00004 0.00039 0.01650 D75 0.00337 0.00000 -0.00014 0.00007 -0.00007 0.00330 D76 3.13491 0.00000 -0.00001 0.00006 0.00006 3.13497 D77 -3.13118 -0.00000 -0.00044 -0.00007 -0.00051 -3.13169 D78 0.00037 -0.00000 -0.00031 -0.00007 -0.00039 -0.00002 D79 -3.08621 -0.00000 -0.00371 -0.00008 -0.00379 -3.09000 D80 0.05605 -0.00000 -0.00357 -0.00009 -0.00366 0.05239 D81 0.06600 -0.00000 -0.00385 -0.00008 -0.00393 0.06207 D82 -3.07493 -0.00000 -0.00371 -0.00009 -0.00380 -3.07873 D83 -3.13858 -0.00000 0.00003 -0.00000 0.00002 -3.13855 D84 0.00777 -0.00000 -0.00025 -0.00001 -0.00027 0.00750 D85 0.00235 0.00000 -0.00011 0.00000 -0.00011 0.00224 D86 -3.13449 -0.00000 -0.00039 -0.00000 -0.00040 -3.13489 D87 3.13883 0.00000 -0.00003 0.00001 -0.00002 3.13881 D88 -0.00148 0.00000 -0.00006 0.00000 -0.00005 -0.00153 D89 -0.00211 -0.00000 0.00011 -0.00000 0.00011 -0.00201 D90 3.14076 -0.00000 0.00008 -0.00000 0.00008 3.14084 D91 -0.00078 -0.00000 0.00005 -0.00001 0.00004 -0.00073 D92 -3.14093 -0.00000 -0.00004 -0.00001 -0.00006 -3.14098 D93 3.13617 0.00000 0.00032 0.00000 0.00032 3.13650 D94 -0.00398 0.00000 0.00023 -0.00000 0.00023 -0.00375 D95 -0.00107 0.00000 0.00003 0.00001 0.00003 -0.00103 D96 3.14087 0.00000 -0.00002 0.00001 -0.00001 3.14086 D97 3.13909 0.00000 0.00012 0.00001 0.00013 3.13922 D98 -0.00216 0.00000 0.00007 0.00002 0.00008 -0.00207 D99 0.00130 -0.00000 -0.00003 -0.00000 -0.00003 0.00127 D100 -3.14104 0.00000 -0.00001 -0.00000 -0.00001 -3.14104 D101 -3.14064 -0.00000 0.00002 -0.00001 0.00001 -3.14063 D102 0.00021 -0.00000 0.00005 -0.00001 0.00004 0.00024 D103 0.00030 0.00000 -0.00003 -0.00000 -0.00004 0.00027 D104 3.14060 0.00000 -0.00001 0.00000 -0.00000 3.14059 D105 -3.14054 -0.00000 -0.00006 -0.00000 -0.00006 -3.14060 D106 -0.00025 -0.00000 -0.00003 0.00000 -0.00003 -0.00028 Item Value Threshold Converged? Maximum Force 0.000057 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.015534 0.000006 NO RMS Displacement 0.002526 0.000004 NO Predicted change in Energy=-6.157285D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199048 5.356916 7.722313 2 9 0 -0.350713 7.417949 1.472274 3 9 0 2.953923 10.149471 4.814458 4 8 0 2.731507 5.925331 5.048027 5 1 0 1.786896 5.732381 4.979296 6 7 0 5.156748 6.088458 1.630230 7 7 0 4.906144 8.150238 2.524467 8 7 0 4.746448 7.199215 3.469911 9 7 0 1.884390 7.727586 8.746480 10 7 0 -0.106489 9.147518 15.941790 11 6 0 5.150594 7.433848 1.443131 12 6 0 4.894172 5.980096 2.919436 13 6 0 4.415713 7.548858 4.827514 14 6 0 2.916183 7.316655 5.135482 15 6 0 2.015291 8.094417 4.124197 16 6 0 1.194196 7.391076 3.237576 17 6 0 0.433478 8.105541 2.324778 18 6 0 0.416349 9.501061 2.309066 19 6 0 1.256375 10.198356 3.162278 20 6 0 2.046157 9.486214 4.025472 21 6 0 2.565261 7.841763 6.471389 22 6 0 2.207370 7.121368 7.593584 23 6 0 1.766930 5.504513 9.340119 24 6 0 1.642750 6.851194 9.725373 25 6 0 1.270253 7.321101 11.068095 26 6 0 1.070756 6.428102 12.128857 27 6 0 0.716600 6.893641 13.384943 28 6 0 0.557658 8.269296 13.595600 29 6 0 0.756897 9.171630 12.541762 30 6 0 1.110316 8.695754 11.290535 31 6 0 0.191430 8.753624 14.889925 32 1 0 5.337868 7.900683 0.485396 33 1 0 4.803525 5.067382 3.490246 34 1 0 1.169040 6.308336 3.199394 35 1 0 -0.300378 9.996477 1.653542 36 1 0 2.580569 8.919738 6.596995 37 1 0 1.614400 4.621548 9.946356 38 1 0 1.193523 5.359916 11.987660 39 1 0 0.563928 6.198193 14.202749 40 1 0 0.633450 10.236074 12.708670 41 1 0 1.265827 9.385313 10.468550 42 1 0 4.669487 8.597121 4.969429 43 1 0 5.001134 6.932047 5.513649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057771 0.000000 3 F 5.656328 5.436177 0.000000 4 O 2.785393 4.951161 4.236435 0.000000 5 H 2.799105 4.439562 4.571631 0.966563 0.000000 6 N 6.811506 5.667858 5.611022 4.194012 4.764340 7 N 6.492197 5.410906 3.612777 4.005947 4.647788 8 N 5.288311 5.479000 3.704722 2.858884 3.631638 9 N 2.601539 7.616143 4.740277 4.200510 4.264038 10 N 9.340448 14.574565 11.583935 11.709431 11.637196 11 C 7.242472 5.501407 4.854463 4.595964 5.168551 12 C 5.542534 5.627657 4.973868 3.034967 3.736249 13 C 4.254184 5.830402 2.983318 2.349685 3.198955 14 C 3.323636 4.909375 2.851198 1.406249 1.951822 15 C 4.524834 3.617773 2.362358 2.464013 2.522414 16 C 5.025973 2.346009 3.632071 2.790962 2.477126 17 C 6.309165 1.347034 4.090085 4.177360 3.809212 18 C 7.046645 2.372332 3.624460 5.064357 4.817829 19 C 6.717299 3.628982 2.369337 4.898041 4.850561 20 C 5.544467 4.067127 1.373480 3.767654 3.881786 21 C 2.805956 5.802902 2.867402 2.392971 2.698460 22 C 1.769161 6.640948 4.177355 2.860959 2.990081 23 C 1.681014 8.369506 6.592890 4.419225 4.366818 24 C 2.560192 8.509333 6.059282 4.890826 4.878295 25 C 3.989353 9.732249 7.066994 6.350169 6.313827 26 C 4.673127 10.796441 8.419938 7.290338 7.218941 27 C 6.051822 11.971873 9.437121 8.631433 8.552716 28 C 6.758078 12.187082 9.294386 9.125831 9.065741 29 C 6.313393 11.262138 8.092857 8.402000 8.371393 30 C 5.006534 10.008278 6.888523 7.019430 7.005075 31 C 8.181859 13.494862 10.540152 10.550554 10.483033 32 H 8.288300 5.793695 5.429642 5.613621 6.124221 33 H 4.977702 6.013613 5.567961 2.730571 3.429219 34 H 4.735284 2.554179 4.533052 2.450600 1.970158 35 H 8.037577 2.585382 4.539303 6.106479 5.796540 36 H 3.755743 6.091842 2.197516 3.374694 3.661436 37 H 2.414321 9.137373 7.660851 5.190511 5.092680 38 H 4.382268 10.825595 8.803050 7.130470 7.043294 39 H 6.736275 12.821441 10.462537 9.411789 9.315831 40 H 7.149898 11.626134 8.228650 9.037134 9.019807 41 H 4.963940 9.349690 5.949989 6.595587 6.614177 42 H 4.917353 6.230806 2.318828 3.301576 4.064008 43 H 3.900119 6.723918 3.877081 2.526161 3.472184 6 7 8 9 10 6 N 0.000000 7 N 2.261282 0.000000 8 N 2.187819 1.350486 0.000000 9 N 8.002254 6.929868 6.026004 0.000000 10 N 15.552500 14.357772 13.523855 7.599493 0.000000 11 C 1.358352 1.319946 2.079958 8.005827 15.517239 12 C 1.320129 2.205824 1.345770 6.787264 14.304575 13 C 3.592287 2.430269 1.440390 4.668815 12.105088 14 C 4.337670 3.387064 2.477456 3.777932 11.369472 15 C 4.484695 3.304434 2.947659 4.638663 12.052654 16 C 4.470144 3.855309 3.565008 5.562161 12.890847 17 C 5.182692 4.477344 4.553511 6.594411 13.667491 18 C 5.880311 4.693547 5.039426 6.836714 13.647327 19 C 5.869526 4.233486 4.611951 6.138601 12.894867 20 C 5.192081 3.495337 3.581981 5.040521 12.113927 21 C 5.764261 4.599248 3.765543 2.377532 9.926315 22 C 6.732557 5.834201 4.843310 1.342008 8.896728 23 C 8.442407 7.956609 6.797711 2.303965 7.769378 24 C 8.857837 8.011885 6.991771 1.335921 6.853961 25 C 10.280930 9.322057 8.356505 2.435629 5.383691 26 C 11.270841 10.484287 9.438362 3.713642 4.829036 27 C 12.591128 11.708170 10.707049 4.855362 3.506409 28 C 13.002990 11.895103 11.010023 5.056445 2.591713 29 C 12.162490 10.890624 10.104722 4.214341 3.508020 30 C 10.793196 9.568168 8.753470 2.829974 4.828963 31 C 14.407533 13.247534 12.392784 6.454517 1.162036 32 H 2.151189 2.099161 3.122366 8.955556 16.434590 33 H 2.151051 3.232223 2.132694 6.574650 13.992737 34 H 4.290972 4.220673 3.696579 5.770282 13.117034 35 H 6.712181 5.592404 6.049324 7.760854 14.314760 36 H 6.270693 4.752464 4.174911 2.554639 9.726118 37 H 9.157401 8.852777 7.641886 3.340669 7.706562 38 H 11.113698 10.541417 9.410545 4.072887 5.627708 39 H 13.385598 12.611406 11.562409 5.818378 3.488874 40 H 12.664706 11.239422 10.559069 4.853485 3.490778 41 H 10.204137 8.825292 8.116323 2.469050 5.647668 42 H 4.204885 2.496708 2.051492 4.772731 11.979382 43 H 3.977034 3.229275 2.076802 4.560502 11.821263 11 12 13 14 15 11 C 0.000000 12 C 2.087732 0.000000 13 C 3.465159 2.516088 0.000000 14 C 4.317381 3.257252 1.548339 0.000000 15 C 4.177869 3.769583 2.560140 1.561799 0.000000 16 C 4.344530 3.972644 3.595966 2.563752 1.398207 17 C 4.845581 4.976839 4.736220 3.832261 2.395865 18 C 5.237966 5.728931 5.113570 4.359981 2.798208 19 C 5.075718 5.575505 4.446827 3.866872 2.434708 20 C 4.529705 4.650524 3.164083 2.587674 1.395636 21 C 5.668662 4.637457 2.492447 1.477679 2.423966 22 C 6.825561 5.510814 3.565203 2.565701 3.608374 23 C 8.805336 7.157583 5.617740 4.720552 5.828818 24 C 9.013323 7.592847 5.671426 4.785957 5.749570 25 C 10.378327 9.018410 6.992184 6.156703 7.026436 26 C 11.482219 9.981616 8.108912 7.287141 8.230634 27 C 12.749863 11.305464 9.345712 8.548141 9.428142 28 C 13.018277 11.748458 9.606401 8.834238 9.584505 29 C 12.062507 10.949525 8.690796 7.934509 8.579006 30 C 10.718564 9.579544 7.349262 6.561078 7.248240 31 C 14.392755 13.156780 10.979442 10.229288 10.939009 32 H 1.081787 3.132104 4.452881 5.275315 4.931321 33 H 3.148222 1.080319 2.845419 3.365722 4.164022 34 H 4.494888 3.750031 3.838041 2.796007 2.182083 35 H 6.026975 6.687089 6.189221 5.445330 3.883851 36 H 5.947706 5.245826 2.894500 2.195116 2.667475 37 H 9.629047 7.872748 6.528326 5.665929 6.791102 38 H 11.451930 9.813874 8.151176 7.331353 8.365815 39 H 13.615145 12.087668 10.225241 9.433948 10.357573 40 H 12.456702 11.493311 9.145450 8.431314 8.954851 41 H 10.017875 9.041544 6.716818 5.953540 6.517586 42 H 3.744255 3.331932 1.087840 2.177439 2.830526 43 H 4.104054 2.765428 1.092682 2.153591 3.492411 16 17 18 19 20 16 C 0.000000 17 C 1.386489 0.000000 18 C 2.432943 1.395714 0.000000 19 C 2.808978 2.399675 1.385581 0.000000 20 C 2.395041 2.720175 2.366970 1.369673 0.000000 21 C 3.541255 4.669953 4.969510 4.268130 2.992691 22 C 4.480410 5.645849 6.066039 5.478022 4.283680 23 C 6.413125 7.599898 8.199523 7.775509 6.646607 24 C 6.525656 7.602929 7.970412 7.377466 6.292451 25 C 7.831201 8.818227 9.066530 8.413128 7.408662 26 C 8.944129 9.966940 10.310171 9.728762 8.715980 27 C 10.170772 11.129965 11.382611 10.757108 9.802492 28 C 10.414659 11.272696 11.354429 10.633141 9.761345 29 C 9.483115 10.277544 10.243660 9.448723 8.619069 30 C 8.158392 9.010619 9.044163 8.267267 7.367615 31 C 11.774520 12.584178 12.605050 11.864193 11.045951 32 H 5.000421 5.241977 5.487106 5.394773 5.087378 33 H 4.300076 5.448489 6.348229 6.246338 5.235993 34 H 1.083705 2.129777 3.398930 3.891177 3.398625 35 H 3.395737 2.136525 1.090342 2.177274 3.375300 36 H 3.942655 4.850232 4.838194 3.896875 2.686860 37 H 7.270116 8.462933 9.141837 8.789351 7.675172 38 H 8.982739 10.074097 10.555959 10.064881 9.008316 39 H 11.047860 12.030843 12.344651 11.763196 10.797455 40 H 9.905053 10.602093 10.427806 9.566768 8.829267 41 H 7.501273 8.285629 8.204401 7.351377 6.490944 42 H 4.065895 5.017928 5.097433 4.180799 2.926329 43 H 4.459147 5.692931 6.155440 5.497358 4.179753 21 22 23 24 25 21 C 0.000000 22 C 1.380716 0.000000 23 C 3.785456 2.420452 0.000000 24 C 3.524296 2.221781 1.406197 0.000000 25 C 4.803939 3.604206 2.555891 1.470533 0.000000 26 C 6.019878 4.726649 3.019062 2.506576 1.400880 27 C 7.218982 5.984487 4.403802 3.775183 2.420132 28 C 7.414016 6.329572 5.216845 4.262287 2.791979 29 C 6.472105 5.549046 4.971763 3.755157 2.420679 30 C 5.105911 4.165292 3.797272 2.477018 1.401688 31 C 8.794220 7.743699 6.621123 5.691939 4.221655 32 H 6.597192 7.806004 9.843747 10.006623 11.352309 33 H 4.646960 5.272216 6.605528 7.214519 8.659506 34 H 3.873859 4.587816 6.221905 6.565630 7.934253 35 H 6.005525 7.059685 9.139747 8.878233 9.912534 36 H 1.085376 2.089642 4.455390 3.865893 4.925779 37 H 4.832113 3.483712 1.081858 2.240750 2.943522 38 H 6.202458 4.841333 2.712781 2.746573 2.167426 39 H 8.153562 6.872714 5.057032 4.651576 3.403803 40 H 6.954731 6.192150 5.917734 4.623436 3.405007 41 H 4.477541 3.778542 4.072477 2.667610 2.149522 42 H 2.693365 3.889223 6.090319 5.901558 7.097657 43 H 2.770980 3.488136 5.209588 5.387384 6.702441 26 27 28 29 30 26 C 0.000000 27 C 1.385606 0.000000 28 C 2.409273 1.400737 0.000000 29 C 2.792122 2.429364 1.401598 0.000000 30 C 2.417974 2.790908 2.408448 1.384534 0.000000 31 C 3.715476 2.449553 1.429677 2.451194 3.715281 32 H 12.487872 13.739307 13.959360 12.959806 11.629934 33 H 9.508455 10.860166 11.419186 10.730796 9.362124 34 H 8.930807 10.212379 10.597181 9.779987 8.436217 35 H 11.151034 12.177340 12.096782 10.970485 9.826168 36 H 6.252143 7.325004 7.314077 6.223302 4.923528 37 H 2.884874 4.218096 5.266854 5.307983 4.319730 38 H 1.084449 2.128889 3.384418 3.876446 3.408918 39 H 2.147267 1.084326 2.158271 3.411369 3.875221 40 H 3.876606 3.411175 2.158844 1.084500 2.147346 41 H 3.397024 3.874974 3.394913 2.145432 1.084128 42 H 8.301380 9.452408 9.561664 8.542754 7.254915 43 H 7.711214 8.961918 9.319370 8.510209 7.184813 31 32 33 34 35 31 C 0.000000 32 H 15.320046 0.000000 33 H 12.837931 4.164403 0.000000 34 H 11.983475 5.223073 3.851499 0.000000 35 H 13.303699 6.127539 7.329344 4.260426 0.000000 36 H 8.631818 6.781800 5.425317 4.511710 5.822109 37 H 6.598316 10.683011 7.214613 6.968866 10.066132 38 H 4.576525 12.487321 9.237085 8.839328 11.424686 39 H 2.672301 14.623773 11.576295 11.020531 13.139885 40 H 2.674120 13.303910 11.361525 10.302442 11.097085 41 H 4.593682 10.883429 8.936250 7.894161 8.973901 42 H 10.885482 4.586754 3.829492 4.541441 6.136193 43 H 10.694202 5.131761 2.758656 4.519927 7.238590 36 37 38 39 40 36 H 0.000000 37 H 5.534089 0.000000 38 H 6.607232 2.211164 0.000000 39 H 8.325932 4.658989 2.450656 0.000000 40 H 6.548022 6.333684 4.960893 4.305995 0.000000 41 H 4.115125 4.804961 4.303109 4.959297 2.478272 42 H 2.667701 7.064597 8.474514 10.385791 8.880969 43 H 3.314165 6.037986 7.673482 9.784058 9.042212 41 42 43 41 H 0.000000 42 H 6.515096 0.000000 43 H 6.672487 1.782873 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): 0.3167494 0.0585130 0.0553931 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 2805.6768267316 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.003564 -0.001937 0.001106 Rot= 1.000000 0.000033 -0.000009 -0.000129 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 1786 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2735. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1711 224. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291537 A.U. after 8 cycles NFock= 8 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 -0.000007300 -0.000030086 0.000013446 2 9 0.000005614 0.000001509 0.000010702 3 9 0.000031332 0.000019609 0.000028806 4 8 -0.000039470 -0.000052157 -0.000015569 5 1 0.000030262 0.000002223 0.000013807 6 7 -0.000007720 -0.000012721 0.000019630 7 7 -0.000006669 -0.000019121 -0.000022070 8 7 -0.000014415 -0.000007154 0.000031561 9 7 0.000004997 -0.000018606 -0.000041671 10 7 -0.000003940 0.000008620 0.000021843 11 6 0.000011590 0.000038487 -0.000018487 12 6 0.000006151 -0.000008223 -0.000026538 13 6 0.000000910 -0.000021726 0.000000982 14 6 0.000037684 0.000095874 -0.000026188 15 6 0.000000431 -0.000048308 0.000013645 16 6 -0.000004357 0.000025154 -0.000011368 17 6 -0.000014966 -0.000039928 -0.000023568 18 6 0.000004217 0.000035340 0.000016046 19 6 0.000032613 -0.000000033 0.000032282 20 6 -0.000068155 -0.000004108 -0.000071490 21 6 -0.000022349 -0.000017135 0.000022051 22 6 -0.000002221 0.000058542 0.000022095 23 6 0.000005977 0.000026717 -0.000009449 24 6 0.000001352 -0.000028715 0.000008738 25 6 -0.000004375 -0.000004927 0.000012549 26 6 0.000004987 -0.000011912 -0.000011133 27 6 -0.000001653 -0.000007820 0.000020484 28 6 -0.000003761 0.000005465 0.000017649 29 6 0.000002029 0.000017725 -0.000009089 30 6 0.000003084 0.000006300 0.000006018 31 6 0.000015080 -0.000016568 -0.000039114 32 1 -0.000003008 -0.000001041 0.000000340 33 1 -0.000001733 0.000010272 0.000006223 34 1 0.000009403 0.000004811 0.000022572 35 1 -0.000001682 -0.000011832 -0.000000824 36 1 -0.000002175 -0.000001948 -0.000013454 37 1 0.000004268 0.000002484 -0.000001254 38 1 -0.000000259 0.000009295 0.000004052 39 1 0.000002750 0.000003306 -0.000005592 40 1 0.000003025 -0.000004672 -0.000002434 41 1 0.000000379 -0.000001616 0.000001649 42 1 0.000003677 -0.000009113 -0.000000306 43 1 -0.000011606 0.000007736 0.000002429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095874 RMS 0.000021671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050275 RMS 0.000010131 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= -8.02D-08 DEPred=-6.16D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 8.02D-03 DXMaxT set to 1.40D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00057 0.00261 0.00598 0.00929 0.01190 Eigenvalues --- 0.01255 0.01483 0.01575 0.01719 0.01794 Eigenvalues --- 0.01817 0.01880 0.02014 0.02053 0.02074 Eigenvalues --- 0.02077 0.02138 0.02142 0.02164 0.02179 Eigenvalues --- 0.02181 0.02192 0.02209 0.02214 0.02247 Eigenvalues --- 0.02273 0.02301 0.02345 0.02409 0.02455 Eigenvalues --- 0.02489 0.02529 0.02621 0.03738 0.04600 Eigenvalues --- 0.05529 0.06201 0.06546 0.07079 0.07515 Eigenvalues --- 0.08023 0.08491 0.09380 0.12002 0.13037 Eigenvalues --- 0.15737 0.15870 0.15976 0.16000 0.16001 Eigenvalues --- 0.16003 0.16005 0.16008 0.16061 0.16327 Eigenvalues --- 0.16827 0.17585 0.19903 0.22041 0.22269 Eigenvalues --- 0.22968 0.23143 0.23583 0.23784 0.23821 Eigenvalues --- 0.23955 0.24063 0.24578 0.24915 0.24985 Eigenvalues --- 0.25060 0.25177 0.25390 0.25865 0.26783 Eigenvalues --- 0.27544 0.28257 0.31500 0.33353 0.34380 Eigenvalues --- 0.34703 0.34901 0.35060 0.35205 0.35327 Eigenvalues --- 0.35371 0.35444 0.35496 0.35568 0.35767 Eigenvalues --- 0.35823 0.36004 0.36371 0.36764 0.39209 Eigenvalues --- 0.39914 0.41199 0.41763 0.42469 0.42671 Eigenvalues --- 0.43728 0.44831 0.45468 0.45677 0.46558 Eigenvalues --- 0.46691 0.46786 0.47227 0.47944 0.48600 Eigenvalues --- 0.49125 0.50028 0.51884 0.52345 0.53295 Eigenvalues --- 0.54115 0.54335 0.55584 0.56775 0.58937 Eigenvalues --- 0.62095 0.70966 1.27854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-9.82132882D-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: 1.63499 -0.71448 0.07949 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00106240 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34323 0.00003 0.00001 0.00007 0.00008 3.34331 R2 3.17666 -0.00001 0.00004 -0.00001 0.00003 3.17669 R3 2.54553 -0.00001 -0.00002 -0.00002 -0.00004 2.54549 R4 2.59550 0.00005 0.00001 0.00007 0.00008 2.59558 R5 1.82654 -0.00003 -0.00000 -0.00002 -0.00002 1.82651 R6 2.65743 0.00005 -0.00002 0.00006 0.00004 2.65746 R7 2.56691 0.00002 -0.00000 0.00002 0.00002 2.56693 R8 2.49468 -0.00000 -0.00002 -0.00002 -0.00004 2.49464 R9 2.55205 0.00002 -0.00000 0.00001 0.00001 2.55206 R10 2.49434 -0.00001 0.00000 -0.00001 -0.00001 2.49433 R11 2.54314 -0.00000 0.00001 0.00001 0.00002 2.54316 R12 2.72194 0.00000 -0.00001 -0.00001 -0.00002 2.72192 R13 2.53603 -0.00003 -0.00003 -0.00003 -0.00006 2.53596 R14 2.52452 0.00002 0.00002 0.00001 0.00003 2.52456 R15 2.19593 0.00002 0.00000 0.00001 0.00001 2.19594 R16 2.04428 -0.00000 -0.00000 -0.00000 -0.00001 2.04428 R17 2.04151 -0.00001 -0.00000 -0.00000 -0.00001 2.04150 R18 2.92594 -0.00001 -0.00004 -0.00004 -0.00008 2.92586 R19 2.05572 -0.00001 -0.00001 -0.00001 -0.00002 2.05570 R20 2.06487 -0.00001 -0.00000 -0.00001 -0.00001 2.06486 R21 2.95137 -0.00002 0.00008 -0.00003 0.00005 2.95142 R22 2.79241 0.00001 -0.00000 0.00002 0.00002 2.79243 R23 2.64223 -0.00003 0.00001 -0.00002 -0.00001 2.64222 R24 2.63737 0.00001 -0.00001 0.00001 0.00000 2.63737 R25 2.62008 -0.00001 -0.00001 -0.00001 -0.00002 2.62007 R26 2.04791 -0.00001 -0.00000 -0.00001 -0.00002 2.04789 R27 2.63752 0.00003 0.00003 0.00003 0.00006 2.63758 R28 2.61837 0.00001 -0.00002 0.00000 -0.00002 2.61835 R29 2.06045 -0.00000 -0.00001 -0.00000 -0.00001 2.06044 R30 2.58831 -0.00004 -0.00001 -0.00004 -0.00005 2.58825 R31 2.60918 -0.00000 0.00003 -0.00000 0.00002 2.60920 R32 2.05106 -0.00000 -0.00000 -0.00000 -0.00001 2.05105 R33 2.65733 -0.00002 -0.00003 -0.00003 -0.00006 2.65727 R34 2.04442 -0.00000 -0.00000 -0.00001 -0.00001 2.04441 R35 2.77891 0.00001 0.00002 0.00001 0.00004 2.77894 R36 2.64728 0.00000 -0.00000 -0.00000 -0.00000 2.64728 R37 2.64881 0.00000 0.00001 0.00001 0.00002 2.64883 R38 2.61842 0.00001 -0.00001 0.00000 -0.00000 2.61841 R39 2.04931 -0.00001 -0.00001 -0.00001 -0.00002 2.04929 R40 2.64701 0.00001 0.00000 0.00001 0.00001 2.64702 R41 2.04908 -0.00001 -0.00000 -0.00001 -0.00001 2.04907 R42 2.64864 0.00001 0.00000 0.00001 0.00001 2.64865 R43 2.70170 -0.00002 -0.00001 -0.00002 -0.00004 2.70166 R44 2.61639 -0.00001 -0.00001 -0.00001 -0.00002 2.61637 R45 2.04941 -0.00001 0.00000 -0.00000 -0.00000 2.04940 R46 2.04870 -0.00000 -0.00000 -0.00000 -0.00001 2.04870 A1 1.55446 -0.00000 0.00000 -0.00002 -0.00002 1.55445 A2 1.90739 0.00001 0.00003 0.00001 0.00003 1.90742 A3 1.78740 0.00001 -0.00000 0.00001 0.00001 1.78741 A4 1.78566 0.00002 -0.00000 0.00002 0.00001 1.78568 A5 1.91622 -0.00001 -0.00001 -0.00002 -0.00002 1.91620 A6 2.11303 0.00000 -0.00001 -0.00001 -0.00003 2.11300 A7 2.25317 0.00001 0.00002 0.00003 0.00005 2.25322 A8 1.95701 0.00001 0.00002 0.00001 0.00003 1.95704 A9 2.01038 -0.00002 0.00001 -0.00002 -0.00001 2.01037 A10 2.15147 0.00001 0.00000 0.00001 0.00002 2.15148 A11 2.12132 0.00001 -0.00001 0.00001 -0.00001 2.12131 A12 1.92510 0.00000 0.00001 0.00000 0.00001 1.92511 A13 2.21684 0.00001 -0.00001 0.00003 0.00002 2.21686 A14 2.14125 -0.00001 0.00000 -0.00003 -0.00003 2.14122 A15 1.95351 0.00000 0.00001 0.00000 0.00001 1.95352 A16 1.87895 -0.00000 0.00001 -0.00001 -0.00000 1.87895 A17 1.90901 0.00001 0.00000 0.00005 0.00005 1.90906 A18 1.92250 0.00000 0.00001 -0.00000 0.00001 1.92250 A19 1.88528 -0.00001 -0.00004 -0.00003 -0.00006 1.88521 A20 1.91458 -0.00000 0.00001 -0.00001 0.00000 1.91458 A21 1.83713 -0.00001 -0.00001 -0.00006 -0.00007 1.83706 A22 1.95701 0.00000 -0.00001 0.00001 0.00000 1.95701 A23 1.95695 -0.00001 0.00004 -0.00005 -0.00001 1.95694 A24 1.93389 0.00001 0.00006 0.00007 0.00013 1.93402 A25 1.93534 0.00001 0.00014 0.00006 0.00020 1.93554 A26 1.84568 -0.00001 -0.00021 -0.00003 -0.00024 1.84545 A27 2.09305 0.00000 -0.00002 0.00003 0.00000 2.09305 A28 2.12901 -0.00000 0.00000 -0.00002 -0.00001 2.12899 A29 2.05984 -0.00000 0.00002 -0.00001 0.00001 2.05984 A30 2.07197 0.00001 -0.00001 0.00001 -0.00000 2.07197 A31 2.13952 -0.00003 -0.00001 -0.00009 -0.00010 2.13942 A32 2.07021 0.00002 0.00002 0.00008 0.00010 2.07031 A33 2.06352 0.00000 0.00001 0.00001 0.00003 2.06355 A34 2.08991 0.00001 -0.00001 0.00001 -0.00000 2.08990 A35 2.12866 -0.00002 -0.00001 -0.00002 -0.00003 2.12864 A36 2.08152 0.00001 -0.00000 0.00002 0.00002 2.08154 A37 2.05911 -0.00001 -0.00000 -0.00004 -0.00005 2.05906 A38 2.14132 0.00001 0.00000 0.00002 0.00003 2.14135 A39 2.06690 -0.00001 0.00002 -0.00004 -0.00002 2.06688 A40 2.04379 -0.00001 0.00002 -0.00004 -0.00001 2.04378 A41 2.08524 -0.00000 -0.00000 -0.00001 -0.00001 2.08522 A42 2.15356 0.00002 -0.00002 0.00004 0.00002 2.15358 A43 2.22803 -0.00000 0.00002 -0.00002 -0.00001 2.22803 A44 2.04228 -0.00001 -0.00003 -0.00004 -0.00007 2.04221 A45 2.01285 0.00001 0.00001 0.00006 0.00007 2.01292 A46 1.96804 -0.00001 -0.00001 -0.00001 -0.00002 1.96802 A47 2.19041 -0.00001 -0.00001 -0.00005 -0.00006 2.19035 A48 2.12342 0.00002 0.00002 0.00006 0.00008 2.12350 A49 1.95029 0.00001 -0.00001 0.00002 0.00001 1.95030 A50 2.09888 -0.00001 -0.00004 -0.00000 -0.00005 2.09883 A51 2.23399 -0.00000 0.00005 -0.00002 0.00004 2.23403 A52 1.99493 -0.00001 0.00000 -0.00000 -0.00000 1.99493 A53 2.10047 0.00001 -0.00003 0.00002 -0.00001 2.10045 A54 2.18775 -0.00000 0.00003 -0.00001 0.00002 2.18776 A55 2.12207 0.00000 0.00003 0.00000 0.00003 2.12211 A56 2.07967 -0.00000 -0.00001 -0.00001 -0.00002 2.07964 A57 2.08145 0.00000 -0.00002 0.00001 -0.00001 2.08143 A58 2.10442 -0.00000 0.00001 -0.00000 0.00001 2.10443 A59 2.10969 0.00000 0.00001 0.00000 0.00002 2.10970 A60 2.06907 -0.00000 -0.00002 -0.00000 -0.00003 2.06904 A61 2.08898 -0.00000 0.00000 -0.00000 0.00000 2.08898 A62 2.09926 0.00000 -0.00000 -0.00000 -0.00000 2.09926 A63 2.09495 0.00000 -0.00000 0.00000 0.00000 2.09495 A64 2.09793 0.00000 -0.00001 0.00001 -0.00001 2.09792 A65 2.09200 -0.00001 -0.00000 -0.00001 -0.00001 2.09198 A66 2.09326 0.00000 0.00001 0.00000 0.00002 2.09328 A67 2.08806 -0.00000 0.00000 -0.00001 -0.00000 2.08805 A68 2.09438 0.00000 -0.00001 0.00001 0.00000 2.09438 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00001 0.00000 0.00001 2.10555 A71 2.07955 -0.00000 -0.00001 -0.00001 -0.00002 2.07953 A72 2.09809 -0.00000 0.00000 0.00001 0.00001 2.09810 A73 3.14183 -0.00000 -0.00001 -0.00000 -0.00001 3.14182 A74 3.14131 -0.00000 -0.00004 -0.00000 -0.00004 3.14127 D1 -0.00600 -0.00000 0.00006 -0.00020 -0.00014 -0.00615 D2 3.08118 -0.00001 0.00000 -0.00026 -0.00026 3.08092 D3 0.00150 0.00000 -0.00002 0.00017 0.00016 0.00166 D4 3.13707 0.00000 0.00020 0.00010 0.00030 3.13737 D5 -2.86241 -0.00001 -0.00023 -0.00067 -0.00090 -2.86331 D6 -0.75834 -0.00000 -0.00018 -0.00061 -0.00078 -0.75912 D7 1.31498 -0.00001 -0.00042 -0.00067 -0.00109 1.31388 D8 0.00218 -0.00000 0.00004 -0.00015 -0.00010 0.00208 D9 3.13611 0.00000 0.00000 0.00003 0.00003 3.13614 D10 -0.00505 0.00000 -0.00001 0.00005 0.00005 -0.00500 D11 3.13799 0.00000 -0.00002 0.00006 0.00004 3.13804 D12 -0.00463 -0.00000 0.00005 -0.00013 -0.00008 -0.00471 D13 -3.10772 -0.00000 -0.00002 -0.00019 -0.00020 -3.10792 D14 0.00150 0.00000 -0.00006 0.00017 0.00011 0.00161 D15 -3.13257 -0.00000 -0.00002 -0.00000 -0.00002 -3.13259 D16 0.00642 0.00000 -0.00003 0.00005 0.00002 0.00644 D17 -3.13654 -0.00000 -0.00002 0.00004 0.00002 -3.13652 D18 3.10552 0.00000 0.00004 0.00011 0.00015 3.10567 D19 -0.03745 0.00000 0.00005 0.00010 0.00016 -0.03729 D20 1.78212 -0.00000 0.00007 -0.00013 -0.00006 1.78205 D21 -0.33302 -0.00000 0.00005 -0.00012 -0.00007 -0.33309 D22 -2.41237 -0.00000 0.00003 -0.00013 -0.00010 -2.41247 D23 -1.31279 -0.00000 -0.00001 -0.00020 -0.00021 -1.31300 D24 2.85526 -0.00000 -0.00003 -0.00019 -0.00022 2.85504 D25 0.77591 -0.00000 -0.00005 -0.00020 -0.00025 0.77566 D26 0.00899 0.00000 -0.00008 0.00017 0.00009 0.00908 D27 -3.08057 0.00001 -0.00003 0.00023 0.00020 -3.08037 D28 -0.00795 -0.00000 0.00007 -0.00004 0.00004 -0.00792 D29 -3.14017 -0.00000 0.00001 -0.00009 -0.00008 -3.14024 D30 1.14836 0.00001 -0.00011 0.00035 0.00024 1.14860 D31 -0.97085 0.00000 -0.00011 0.00033 0.00022 -0.97064 D32 -3.01489 0.00000 0.00002 0.00028 0.00030 -3.01459 D33 -3.04504 0.00000 -0.00009 0.00033 0.00025 -3.04479 D34 1.11893 0.00000 -0.00009 0.00031 0.00022 1.11915 D35 -0.92511 -0.00000 0.00004 0.00027 0.00030 -0.92481 D36 -0.95422 -0.00000 -0.00009 0.00031 0.00022 -0.95400 D37 -3.07343 -0.00000 -0.00010 0.00029 0.00019 -3.07324 D38 1.16572 -0.00001 0.00003 0.00024 0.00027 1.16599 D39 -0.04198 0.00000 0.00023 0.00002 0.00025 -0.04172 D40 -3.12782 0.00000 0.00023 0.00008 0.00031 -3.12750 D41 2.00506 -0.00000 0.00025 0.00000 0.00025 2.00530 D42 -1.08079 -0.00000 0.00024 0.00007 0.00031 -1.08048 D43 -2.17978 0.00001 0.00032 0.00010 0.00042 -2.17936 D44 1.01756 0.00001 0.00032 0.00016 0.00048 1.01805 D45 0.09892 0.00000 -0.00019 0.00024 0.00005 0.09897 D46 -3.03514 0.00000 -0.00004 0.00018 0.00015 -3.03499 D47 -1.94902 0.00001 -0.00029 0.00031 0.00001 -1.94900 D48 1.20011 0.00001 -0.00014 0.00025 0.00011 1.20022 D49 2.23677 0.00000 -0.00032 0.00020 -0.00011 2.23666 D50 -0.89729 -0.00000 -0.00017 0.00015 -0.00001 -0.89731 D51 -3.10984 0.00000 0.00008 0.00009 0.00017 -3.10967 D52 -0.02752 0.00000 0.00003 0.00012 0.00015 -0.02738 D53 -0.02181 0.00000 0.00008 0.00003 0.00011 -0.02170 D54 3.06050 0.00000 0.00003 0.00006 0.00009 3.06059 D55 0.05314 -0.00000 -0.00009 -0.00006 -0.00015 0.05299 D56 -3.12575 0.00000 -0.00009 -0.00016 -0.00025 -3.12600 D57 -3.03372 -0.00000 -0.00009 -0.00000 -0.00009 -3.03381 D58 0.07058 0.00000 -0.00009 -0.00010 -0.00019 0.07039 D59 3.13782 0.00000 0.00005 0.00004 0.00009 3.13791 D60 -0.05413 -0.00000 -0.00004 0.00003 -0.00002 -0.05415 D61 0.05312 -0.00000 0.00010 0.00001 0.00012 0.05324 D62 -3.13883 -0.00000 0.00001 0.00000 0.00001 -3.13882 D63 -3.10800 -0.00000 -0.00008 -0.00003 -0.00011 -3.10811 D64 0.08548 -0.00000 -0.00003 -0.00005 -0.00008 0.08540 D65 0.08469 0.00000 0.00002 -0.00002 -0.00000 0.08469 D66 -3.00502 0.00000 0.00007 -0.00004 0.00003 -3.00499 D67 -0.03652 -0.00000 -0.00003 -0.00005 -0.00007 -0.03659 D68 3.05063 -0.00000 -0.00008 -0.00002 -0.00011 3.05052 D69 3.06260 0.00000 0.00007 0.00001 0.00007 3.06268 D70 -0.04085 -0.00000 0.00007 0.00010 0.00017 -0.04068 D71 0.08287 -0.00000 0.00041 -0.00003 0.00039 0.08326 D72 -3.11767 -0.00000 0.00035 -0.00010 0.00026 -3.11741 D73 -3.06615 0.00000 0.00027 0.00002 0.00029 -3.06586 D74 0.01650 -0.00000 0.00021 -0.00005 0.00016 0.01666 D75 0.00330 -0.00000 -0.00003 -0.00012 -0.00015 0.00315 D76 3.13497 -0.00000 0.00004 -0.00007 -0.00003 3.13494 D77 -3.13169 -0.00000 -0.00027 -0.00004 -0.00030 -3.13200 D78 -0.00002 -0.00000 -0.00020 0.00002 -0.00019 -0.00021 D79 -3.09000 -0.00000 -0.00194 0.00005 -0.00189 -3.09189 D80 0.05239 -0.00000 -0.00188 0.00002 -0.00186 0.05053 D81 0.06207 -0.00000 -0.00201 -0.00000 -0.00202 0.06005 D82 -3.07873 -0.00000 -0.00195 -0.00004 -0.00198 -3.08071 D83 -3.13855 -0.00000 0.00001 -0.00001 -0.00000 -3.13856 D84 0.00750 -0.00000 -0.00014 -0.00000 -0.00014 0.00736 D85 0.00224 0.00000 -0.00005 0.00002 -0.00004 0.00221 D86 -3.13489 0.00000 -0.00020 0.00003 -0.00018 -3.13506 D87 3.13881 0.00000 -0.00001 0.00001 0.00000 3.13881 D88 -0.00153 0.00000 -0.00003 0.00002 -0.00001 -0.00154 D89 -0.00201 -0.00000 0.00005 -0.00002 0.00004 -0.00197 D90 3.14084 -0.00000 0.00004 -0.00001 0.00002 3.14087 D91 -0.00073 -0.00000 0.00002 -0.00001 0.00001 -0.00072 D92 -3.14098 -0.00000 -0.00003 -0.00001 -0.00004 -3.14102 D93 3.13650 -0.00000 0.00016 -0.00002 0.00015 3.13664 D94 -0.00375 -0.00000 0.00011 -0.00002 0.00010 -0.00365 D95 -0.00103 0.00000 0.00002 -0.00000 0.00001 -0.00102 D96 3.14086 0.00000 -0.00001 0.00001 0.00000 3.14086 D97 3.13922 0.00000 0.00007 -0.00000 0.00006 3.13928 D98 -0.00207 0.00000 0.00004 0.00001 0.00005 -0.00202 D99 0.00127 0.00000 -0.00002 0.00000 -0.00001 0.00125 D100 -3.14104 0.00000 -0.00000 0.00001 0.00000 -3.14104 D101 -3.14063 -0.00000 0.00000 -0.00001 -0.00000 -3.14063 D102 0.00024 -0.00000 0.00002 -0.00000 0.00002 0.00026 D103 0.00027 0.00000 -0.00002 0.00001 -0.00001 0.00025 D104 3.14059 0.00000 -0.00000 0.00000 0.00000 3.14059 D105 -3.14060 -0.00000 -0.00003 0.00000 -0.00003 -3.14063 D106 -0.00028 -0.00000 -0.00002 -0.00000 -0.00002 -0.00030 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.006385 0.000006 NO RMS Displacement 0.001062 0.000004 NO Predicted change in Energy=-4.897640D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200198 5.356916 7.722548 2 9 0 -0.351704 7.417376 1.473453 3 9 0 2.954250 10.149361 4.813997 4 8 0 2.732016 5.925236 5.048146 5 1 0 1.787389 5.732090 4.980379 6 7 0 5.156759 6.089084 1.629662 7 7 0 4.905894 8.150666 2.524271 8 7 0 4.746454 7.199456 3.469577 9 7 0 1.884271 7.727556 8.746377 10 7 0 -0.107334 9.147667 15.941441 11 6 0 5.150440 7.434517 1.442804 12 6 0 4.894322 5.980454 2.918852 13 6 0 4.415963 7.548867 4.827289 14 6 0 2.916533 7.316606 5.135496 15 6 0 2.015261 8.094221 4.124395 16 6 0 1.193806 7.390747 3.238223 17 6 0 0.432920 8.105055 2.325457 18 6 0 0.415989 9.500606 2.309396 19 6 0 1.256350 10.198013 3.162172 20 6 0 2.046199 9.485995 4.025362 21 6 0 2.565482 7.841773 6.471359 22 6 0 2.207673 7.121399 7.593608 23 6 0 1.768051 5.504526 9.340363 24 6 0 1.643046 6.851163 9.725393 25 6 0 1.270274 7.321086 11.068053 26 6 0 1.069002 6.428018 12.128420 27 6 0 0.714631 6.893608 13.384425 28 6 0 0.557241 8.269398 13.595405 29 6 0 0.758232 9.171806 12.541954 30 6 0 1.111849 8.695872 11.290814 31 6 0 0.190802 8.753756 14.889639 32 1 0 5.337539 7.901560 0.485139 33 1 0 4.803864 5.067637 3.489522 34 1 0 1.168573 6.308003 3.200423 35 1 0 -0.300889 9.995911 1.653962 36 1 0 2.580542 8.919768 6.596777 37 1 0 1.616241 4.621545 9.946753 38 1 0 1.190406 5.359720 11.986968 39 1 0 0.560550 6.198096 14.201908 40 1 0 0.635989 10.236349 12.709104 41 1 0 1.268710 9.385475 10.469127 42 1 0 4.669759 8.597096 4.969330 43 1 0 5.001459 6.931948 5.513252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057542 0.000000 3 F 5.656482 5.436204 0.000000 4 O 2.785363 4.951186 4.236443 0.000000 5 H 2.798331 4.440095 4.571819 0.966550 0.000000 6 N 6.811797 5.668503 5.610427 4.194312 4.765229 7 N 6.492142 5.411494 3.612000 4.006024 4.648338 8 N 5.288302 5.479344 3.704241 2.858929 3.632045 9 N 2.601532 7.615197 4.740633 4.200470 4.263098 10 N 9.340486 14.573136 11.584329 11.709391 11.636194 11 C 7.242620 5.502257 4.853718 4.596215 5.169411 12 C 5.542797 5.628030 4.973454 3.035212 3.736926 13 C 4.254032 5.830622 2.983178 2.349603 3.198986 14 C 3.323606 4.909388 2.851190 1.406268 1.951850 15 C 4.524792 3.617753 2.362383 2.464051 2.522755 16 C 5.025780 2.346002 3.632104 2.790991 2.477618 17 C 6.309052 1.347015 4.090125 4.177378 3.809745 18 C 7.046686 2.372341 3.624455 5.064385 4.818360 19 C 6.717447 3.628987 2.369337 4.898072 4.851014 20 C 5.544564 4.067107 1.373520 3.767683 3.882118 21 C 2.805961 5.802512 2.867569 2.392986 2.698001 22 C 1.769203 6.640355 4.177579 2.860965 2.989277 23 C 1.681031 8.369029 6.593144 4.419204 4.365962 24 C 2.560191 8.508475 6.059635 4.890791 4.877326 25 C 3.989376 9.731210 7.067399 6.350148 6.312851 26 C 4.673176 10.794701 8.420412 7.290315 7.217678 27 C 6.051874 11.970074 9.437588 8.631405 8.551487 28 C 6.758128 12.185805 9.294785 9.125809 9.064759 29 C 6.313424 11.261514 8.093171 8.401976 8.370676 30 C 5.006560 10.007853 6.888848 7.019421 7.004423 31 C 8.181893 13.493489 10.540536 10.550511 10.482031 32 H 8.288438 5.794712 5.428784 5.613879 6.125141 33 H 4.978079 6.013792 5.567695 2.730813 3.429764 34 H 4.734811 2.554286 4.533023 2.450499 1.970496 35 H 8.037627 2.585344 4.539306 6.106504 5.797078 36 H 3.755787 6.091281 2.197695 3.374674 3.661027 37 H 2.414304 9.137084 7.661083 5.190464 5.091902 38 H 4.382346 10.823403 8.803596 7.130471 7.041827 39 H 6.736329 12.819221 10.463038 9.411753 9.314445 40 H 7.149920 11.625920 8.228889 9.037108 9.019271 41 H 4.963934 9.349936 5.950215 6.595571 6.613818 42 H 4.917083 6.231211 2.318756 3.301499 4.064042 43 H 3.899843 6.723985 3.877083 2.525899 3.471867 6 7 8 9 10 6 N 0.000000 7 N 2.261278 0.000000 8 N 2.187821 1.350490 0.000000 9 N 8.002587 6.929922 6.026243 0.000000 10 N 15.552897 14.357816 13.524133 7.599483 0.000000 11 C 1.358361 1.319941 2.079968 8.005992 15.517395 12 C 1.320108 2.205821 1.345782 6.787696 14.305091 13 C 3.592292 2.430243 1.440380 4.669116 12.105402 14 C 4.337775 3.386991 2.477422 3.777950 11.369476 15 C 4.484783 3.304442 2.947678 4.638352 12.052291 16 C 4.470659 3.855749 3.565308 5.561470 12.889976 17 C 5.182945 4.477622 4.553646 6.593719 13.666526 18 C 5.880086 4.693373 5.039269 6.836247 13.646650 19 C 5.868992 4.232932 4.611579 6.138467 12.894672 20 C 5.191721 3.494887 3.581694 5.040467 12.113839 21 C 5.764430 4.599178 3.765621 2.377562 9.926316 22 C 6.732862 5.834206 4.843463 1.341973 8.896703 23 C 8.442746 7.956584 6.797780 2.303951 7.769412 24 C 8.858205 8.011931 6.991973 1.335937 6.853978 25 C 10.281334 9.322132 8.356762 2.435650 5.383689 26 C 11.271582 10.484700 9.438980 3.713715 4.829015 27 C 12.591832 11.708536 10.707631 4.855412 3.506385 28 C 13.003397 11.895162 11.010299 5.056449 2.591698 29 C 12.162579 10.890353 10.104658 4.214288 3.508033 30 C 10.793261 9.567878 8.753363 2.829917 4.828960 31 C 14.407921 13.247570 12.393048 6.454501 1.162041 32 H 2.151204 2.099150 3.122370 8.955634 16.434618 33 H 2.151039 3.232211 2.132686 6.575236 13.993455 34 H 4.291951 4.221392 3.697075 5.769312 13.115837 35 H 6.711915 5.592222 6.049155 7.760329 14.313945 36 H 6.270717 4.752271 4.174929 2.554788 9.726220 37 H 9.157671 8.852669 7.641837 3.340666 7.706670 38 H 11.114752 10.542146 9.411485 4.073024 5.627657 39 H 13.386500 12.611968 11.563194 5.818445 3.488841 40 H 12.664565 11.238905 10.558765 4.853396 3.490810 41 H 10.203884 8.824657 8.115853 2.468901 5.647678 42 H 4.204840 2.496672 2.051473 4.772958 11.979606 43 H 3.977036 3.229305 2.076824 4.561025 11.821856 11 12 13 14 15 11 C 0.000000 12 C 2.087729 0.000000 13 C 3.465151 2.516124 0.000000 14 C 4.317432 3.257371 1.548298 0.000000 15 C 4.177977 3.769660 2.560242 1.561826 0.000000 16 C 4.345158 3.973002 3.596168 2.563773 1.398201 17 C 4.845998 4.976963 4.736363 3.832271 2.395850 18 C 5.237817 5.728732 5.113595 4.359978 2.798180 19 C 5.075143 5.575110 4.446767 3.866874 2.434699 20 C 4.529292 4.650268 3.164069 2.587687 1.395636 21 C 5.668706 4.637705 2.492597 1.477689 2.423780 22 C 6.825709 5.511187 3.565360 2.565716 3.608163 23 C 8.805502 7.157925 5.617705 4.720546 5.828718 24 C 9.013512 7.593282 5.671621 4.785976 5.749340 25 C 10.378535 9.018897 6.992452 6.156738 7.026174 26 C 11.482751 9.982461 8.109560 7.287245 8.230191 27 C 12.750345 11.306277 9.346326 8.548224 9.427686 28 C 13.018457 11.748971 9.606704 8.834259 9.584181 29 C 12.062371 10.949706 8.690741 7.934459 8.578846 30 C 10.718420 9.579684 7.349146 6.561036 7.248151 31 C 14.392907 13.157281 10.979737 10.229287 10.938651 32 H 1.081784 3.132099 4.452859 5.275344 4.931413 33 H 3.148220 1.080316 2.845451 3.365875 4.164082 34 H 4.495945 3.750704 3.838226 2.795918 2.182013 35 H 6.026800 6.686857 6.189242 5.445324 3.883815 36 H 5.947587 5.245978 2.894690 2.195076 2.667160 37 H 9.629150 7.872982 6.528137 5.665890 6.791063 38 H 11.452774 9.815041 8.152152 7.331547 8.365281 39 H 13.615821 12.088685 10.226059 9.434063 10.357014 40 H 12.456326 11.493263 9.145151 8.431211 8.954794 41 H 10.017413 9.041343 6.716298 5.953415 6.517690 42 H 3.744200 3.331922 1.087830 2.177399 2.830752 43 H 4.104062 2.765454 1.092676 2.153503 3.492446 16 17 18 19 20 16 C 0.000000 17 C 1.386479 0.000000 18 C 2.432945 1.395746 0.000000 19 C 2.808992 2.399708 1.385572 0.000000 20 C 2.395042 2.720173 2.366925 1.369645 0.000000 21 C 3.540916 4.669651 4.969303 4.268068 2.992661 22 C 4.479939 5.645417 6.065776 5.477973 4.283662 23 C 6.412777 7.599621 8.199465 7.775648 6.646706 24 C 6.525055 7.602349 7.970083 7.377453 6.292474 25 C 7.830513 8.817525 9.066100 8.413077 7.408670 26 C 8.943044 9.965698 10.309241 9.728389 8.715829 27 C 10.169670 11.128690 11.381647 10.756719 9.802326 28 C 10.413859 11.271832 11.353846 10.632998 9.761292 29 C 9.482684 10.277188 10.243557 9.448890 8.619159 30 C 8.158081 9.010418 9.044207 8.267534 7.367774 31 C 11.773670 12.583246 12.604403 11.864010 11.045867 32 H 5.001092 5.242467 5.486940 5.394099 5.086899 33 H 4.300292 5.448496 6.348020 6.246020 5.235812 34 H 1.083697 2.129823 3.398974 3.891188 3.398586 35 H 3.395714 2.136520 1.090337 2.177277 3.375259 36 H 3.942186 4.849764 4.837798 3.896653 2.686691 37 H 7.269890 8.462815 9.141939 8.789599 7.675324 38 H 8.981404 10.072509 10.554716 10.064315 9.008090 39 H 11.046530 12.029251 12.343391 11.762620 10.797199 40 H 9.904858 10.602065 10.428022 9.567143 8.829445 41 H 7.501368 8.285974 8.204973 7.352003 6.491278 42 H 4.066234 5.018264 5.097660 4.180923 2.926480 43 H 4.459201 5.692957 6.155422 5.497326 4.179777 21 22 23 24 25 21 C 0.000000 22 C 1.380728 0.000000 23 C 3.785473 2.420476 0.000000 24 C 3.524335 2.221788 1.406167 0.000000 25 C 4.803986 3.604215 2.555892 1.470552 0.000000 26 C 6.020008 4.726719 3.019067 2.506615 1.400878 27 C 7.219083 5.984533 4.403826 3.775218 2.420136 28 C 7.414036 6.329565 5.216891 4.262318 2.791992 29 C 6.472038 5.548980 4.971806 3.755169 2.420689 30 C 5.105848 4.165228 3.797308 2.477027 1.401698 31 C 8.794217 7.743670 6.621153 5.691951 4.221649 32 H 6.597173 7.806090 9.843882 10.006743 11.352430 33 H 4.647315 5.272729 6.606011 7.215111 8.660164 34 H 3.873348 4.587092 6.221240 6.564708 7.933240 35 H 6.005306 7.059397 9.139683 8.877855 9.912030 36 H 1.085371 2.089697 4.455478 3.866040 4.925941 37 H 4.832110 3.483727 1.081855 2.240739 2.943557 38 H 6.202690 4.841483 2.712777 2.746635 2.167426 39 H 8.153700 6.872782 5.057046 4.651610 3.403801 40 H 6.954596 6.192044 5.917781 4.623438 3.405015 41 H 4.477363 3.778399 4.072494 2.667584 2.149515 42 H 2.693433 3.889265 6.090142 5.901645 7.097825 43 H 2.771233 3.488411 5.209534 5.387726 6.702908 26 27 28 29 30 26 C 0.000000 27 C 1.385605 0.000000 28 C 2.409278 1.400743 0.000000 29 C 2.792125 2.429371 1.401605 0.000000 30 C 2.417971 2.790905 2.408446 1.384525 0.000000 31 C 3.715457 2.449533 1.429658 2.451197 3.715268 32 H 12.488303 13.739681 13.959427 12.959566 11.629703 33 H 9.509490 10.861175 11.419893 10.731164 9.362437 34 H 8.929359 10.210921 10.596058 9.779261 8.435613 35 H 11.149920 12.176179 12.096085 10.970380 9.826232 36 H 6.252411 7.325238 7.314200 6.223300 4.923532 37 H 2.884872 4.218147 5.266970 5.308118 4.319844 38 H 1.084439 2.128864 3.384404 3.876439 3.408916 39 H 2.147263 1.084323 2.158274 3.411375 3.875214 40 H 3.876606 3.411182 2.158848 1.084497 2.147338 41 H 3.397011 3.874967 3.394913 2.145427 1.084125 42 H 8.301983 9.452975 9.561870 8.542539 7.254629 43 H 7.712237 8.962909 9.319926 8.510263 7.184755 31 32 33 34 35 31 C 0.000000 32 H 15.320076 0.000000 33 H 12.838632 4.164402 0.000000 34 H 11.982300 5.224219 3.851938 0.000000 35 H 13.302926 6.127342 7.329097 4.260460 0.000000 36 H 8.631916 6.781585 5.425598 4.511119 5.821696 37 H 6.598421 10.683103 7.214969 6.968323 10.066259 38 H 4.576482 12.488063 9.238451 8.837595 11.423188 39 H 2.672281 14.624335 11.577516 11.018823 13.138357 40 H 2.674136 13.303426 11.361667 10.301970 11.097374 41 H 4.593678 10.882894 8.936214 7.893980 8.974597 42 H 10.885684 4.586684 3.829478 4.541727 6.136423 43 H 10.694766 5.131765 2.758657 4.519901 7.238569 36 37 38 39 40 36 H 0.000000 37 H 5.534160 0.000000 38 H 6.607614 2.211043 0.000000 39 H 8.326216 4.659006 2.450623 0.000000 40 H 6.547917 6.333838 4.960884 4.306001 0.000000 41 H 4.114958 4.805068 4.303100 4.959287 2.478270 42 H 2.667870 7.064256 8.475479 10.386592 8.880459 43 H 3.314558 6.037681 7.674960 9.785344 9.041940 41 42 43 41 H 0.000000 42 H 6.514325 0.000000 43 H 6.671873 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): 0.3167303 0.0585137 0.0553949 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 2805.6797424309 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.001508 -0.000800 0.000424 Rot= 1.000000 0.000014 -0.000004 -0.000055 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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3464 1165. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2438 2007. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291544 A.U. after 8 cycles NFock= 8 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 0.000001747 -0.000017636 0.000025592 2 9 0.000002922 -0.000003477 0.000001338 3 9 0.000015066 0.000003658 0.000015743 4 8 -0.000025517 -0.000041449 -0.000017372 5 1 0.000016578 0.000001955 0.000001287 6 7 0.000005233 -0.000006755 0.000003913 7 7 0.000010132 -0.000017219 -0.000015724 8 7 -0.000010533 -0.000011480 0.000014768 9 7 0.000009104 -0.000008681 -0.000027763 10 7 0.000000124 0.000005623 0.000013428 11 6 -0.000009358 0.000031498 -0.000017802 12 6 -0.000000532 -0.000000991 -0.000002236 13 6 -0.000009553 -0.000013157 0.000007012 14 6 0.000006241 0.000077537 -0.000012806 15 6 0.000012922 -0.000048283 0.000016366 16 6 0.000001376 0.000019798 -0.000008382 17 6 -0.000013396 -0.000015040 -0.000013022 18 6 0.000001259 0.000011765 0.000009585 19 6 0.000017640 0.000006108 0.000023841 20 6 -0.000031515 0.000005575 -0.000044341 21 6 -0.000010534 -0.000014327 0.000007602 22 6 -0.000004033 0.000034286 0.000015195 23 6 0.000001817 0.000012373 -0.000022527 24 6 0.000000354 -0.000013794 0.000020266 25 6 -0.000000947 0.000003072 0.000004780 26 6 0.000005061 -0.000009603 -0.000011833 27 6 -0.000001762 0.000000842 0.000017743 28 6 0.000001903 -0.000001461 0.000004906 29 6 0.000000202 0.000014145 -0.000000553 30 6 0.000003528 -0.000003086 -0.000000870 31 6 0.000006080 -0.000008330 -0.000020727 32 1 -0.000001566 -0.000001766 -0.000002017 33 1 -0.000001863 0.000006206 0.000006672 34 1 0.000003323 0.000001008 0.000017220 35 1 -0.000004213 -0.000007528 -0.000001181 36 1 -0.000003878 0.000001452 -0.000006527 37 1 0.000000887 -0.000000147 -0.000001036 38 1 0.000000125 0.000005489 0.000003161 39 1 0.000002850 0.000001949 -0.000003668 40 1 0.000002783 -0.000003206 -0.000001725 41 1 0.000000287 0.000000541 0.000001367 42 1 0.000005950 -0.000003177 -0.000000650 43 1 -0.000006296 0.000005714 0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077537 RMS 0.000014694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040774 RMS 0.000007242 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= -6.36D-08 DEPred=-4.90D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 4.54D-03 DXMaxT set to 1.40D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00051 0.00266 0.00555 0.00907 0.01192 Eigenvalues --- 0.01273 0.01481 0.01573 0.01718 0.01795 Eigenvalues --- 0.01816 0.01869 0.02034 0.02065 0.02074 Eigenvalues --- 0.02077 0.02138 0.02142 0.02179 0.02181 Eigenvalues --- 0.02185 0.02208 0.02214 0.02226 0.02271 Eigenvalues --- 0.02300 0.02350 0.02357 0.02394 0.02484 Eigenvalues --- 0.02517 0.02526 0.02839 0.03744 0.04649 Eigenvalues --- 0.05526 0.06273 0.06529 0.06949 0.07536 Eigenvalues --- 0.08012 0.08491 0.09414 0.11952 0.12941 Eigenvalues --- 0.15480 0.15866 0.15975 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16010 0.16068 0.16220 Eigenvalues --- 0.16382 0.17754 0.19916 0.22044 0.22291 Eigenvalues --- 0.22721 0.23029 0.23576 0.23735 0.23838 Eigenvalues --- 0.23872 0.24153 0.24275 0.24928 0.24997 Eigenvalues --- 0.25060 0.25106 0.25437 0.25865 0.26348 Eigenvalues --- 0.27614 0.28279 0.31954 0.33198 0.34366 Eigenvalues --- 0.34785 0.34947 0.35113 0.35270 0.35325 Eigenvalues --- 0.35372 0.35444 0.35509 0.35526 0.35760 Eigenvalues --- 0.35815 0.35943 0.36435 0.38034 0.39588 Eigenvalues --- 0.39904 0.41193 0.41769 0.42005 0.42473 Eigenvalues --- 0.43870 0.44731 0.45128 0.45674 0.46147 Eigenvalues --- 0.46668 0.46792 0.47101 0.47247 0.48544 Eigenvalues --- 0.49228 0.50671 0.51733 0.52398 0.52838 Eigenvalues --- 0.54075 0.54392 0.55196 0.55673 0.57635 Eigenvalues --- 0.60696 0.67664 1.27128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-7.25497159D-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: 1.19574 0.58111 -1.43393 0.65707 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00079523 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34331 0.00002 0.00008 0.00002 0.00010 3.34341 R2 3.17669 -0.00002 0.00001 -0.00005 -0.00004 3.17665 R3 2.54549 -0.00000 -0.00002 0.00001 -0.00002 2.54547 R4 2.59558 0.00002 0.00006 0.00003 0.00009 2.59567 R5 1.82651 -0.00002 -0.00001 -0.00002 -0.00003 1.82649 R6 2.65746 0.00004 0.00006 0.00005 0.00011 2.65757 R7 2.56693 0.00001 0.00002 0.00002 0.00003 2.56697 R8 2.49464 0.00001 -0.00003 0.00001 -0.00002 2.49462 R9 2.55206 0.00002 0.00001 0.00001 0.00002 2.55207 R10 2.49433 -0.00001 -0.00001 -0.00001 -0.00002 2.49431 R11 2.54316 -0.00001 0.00002 -0.00001 0.00000 2.54316 R12 2.72192 0.00001 -0.00001 0.00001 -0.00001 2.72192 R13 2.53596 -0.00002 -0.00003 -0.00001 -0.00004 2.53592 R14 2.52456 0.00002 0.00002 0.00000 0.00002 2.52457 R15 2.19594 0.00001 0.00001 0.00000 0.00001 2.19595 R16 2.04428 0.00000 -0.00000 0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92586 -0.00001 -0.00003 -0.00001 -0.00004 2.92582 R19 2.05570 -0.00000 -0.00001 -0.00000 -0.00001 2.05569 R20 2.06486 -0.00001 -0.00001 -0.00000 -0.00001 2.06484 R21 2.95142 -0.00003 -0.00002 -0.00009 -0.00012 2.95131 R22 2.79243 0.00001 0.00003 0.00001 0.00005 2.79247 R23 2.64222 -0.00002 -0.00002 -0.00002 -0.00004 2.64218 R24 2.63737 0.00001 0.00000 0.00001 0.00002 2.63739 R25 2.62007 -0.00000 -0.00001 0.00000 -0.00000 2.62006 R26 2.04789 -0.00000 -0.00001 -0.00000 -0.00001 2.04788 R27 2.63758 0.00002 0.00004 0.00000 0.00004 2.63762 R28 2.61835 0.00001 -0.00000 0.00003 0.00002 2.61838 R29 2.06044 -0.00000 -0.00000 0.00000 -0.00000 2.06044 R30 2.58825 -0.00002 -0.00004 -0.00001 -0.00005 2.58820 R31 2.60920 0.00000 0.00000 -0.00001 -0.00001 2.60919 R32 2.05105 0.00000 -0.00001 0.00000 -0.00000 2.05105 R33 2.65727 -0.00001 -0.00004 0.00002 -0.00002 2.65725 R34 2.04441 -0.00000 -0.00000 -0.00000 -0.00000 2.04440 R35 2.77894 0.00000 0.00001 -0.00000 0.00001 2.77895 R36 2.64728 0.00000 -0.00001 0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00001 -0.00000 0.00000 2.64883 R38 2.61841 0.00001 0.00000 0.00001 0.00001 2.61843 R39 2.04929 -0.00001 -0.00000 -0.00001 -0.00001 2.04928 R40 2.64702 -0.00000 0.00001 -0.00000 0.00000 2.64703 R41 2.04907 -0.00000 -0.00000 -0.00001 -0.00001 2.04906 R42 2.64865 0.00001 0.00001 0.00000 0.00002 2.64867 R43 2.70166 -0.00001 -0.00002 -0.00001 -0.00003 2.70163 R44 2.61637 -0.00000 -0.00001 0.00000 -0.00001 2.61636 R45 2.04940 -0.00000 -0.00000 -0.00001 -0.00001 2.04939 R46 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A1 1.55445 0.00000 -0.00001 -0.00001 -0.00002 1.55443 A2 1.90742 0.00000 0.00002 -0.00002 0.00000 1.90742 A3 1.78741 0.00001 0.00000 0.00001 0.00001 1.78742 A4 1.78568 0.00002 0.00002 0.00001 0.00003 1.78571 A5 1.91620 -0.00001 -0.00002 -0.00000 -0.00002 1.91618 A6 2.11300 0.00001 -0.00001 0.00001 -0.00000 2.11300 A7 2.25322 0.00000 0.00004 -0.00001 0.00003 2.25325 A8 1.95704 0.00001 0.00001 0.00001 0.00002 1.95706 A9 2.01037 -0.00002 -0.00001 -0.00002 -0.00003 2.01034 A10 2.15148 0.00001 0.00001 0.00000 0.00001 2.15149 A11 2.12131 0.00001 0.00000 0.00002 0.00002 2.12133 A12 1.92511 0.00000 0.00002 -0.00001 0.00001 1.92512 A13 2.21686 0.00001 0.00002 0.00003 0.00005 2.21691 A14 2.14122 -0.00001 -0.00003 -0.00002 -0.00006 2.14116 A15 1.95352 0.00000 0.00002 -0.00001 0.00001 1.95353 A16 1.87895 -0.00000 0.00001 -0.00001 -0.00000 1.87895 A17 1.90906 0.00000 0.00001 0.00002 0.00003 1.90909 A18 1.92250 0.00000 0.00001 0.00002 0.00003 1.92253 A19 1.88521 -0.00000 -0.00005 0.00001 -0.00005 1.88517 A20 1.91458 -0.00000 -0.00001 -0.00002 -0.00003 1.91456 A21 1.83706 -0.00000 -0.00006 -0.00003 -0.00009 1.83697 A22 1.95701 -0.00001 -0.00004 0.00000 -0.00003 1.95698 A23 1.95694 0.00001 0.00001 -0.00002 -0.00002 1.95692 A24 1.93402 0.00001 0.00006 0.00002 0.00008 1.93410 A25 1.93554 -0.00000 0.00006 -0.00003 0.00003 1.93557 A26 1.84545 0.00000 -0.00002 0.00006 0.00003 1.84548 A27 2.09305 0.00001 0.00000 0.00004 0.00005 2.09310 A28 2.12899 -0.00001 -0.00001 -0.00001 -0.00002 2.12897 A29 2.05984 -0.00000 0.00000 -0.00003 -0.00003 2.05982 A30 2.07197 0.00001 0.00000 0.00001 0.00002 2.07199 A31 2.13942 -0.00002 -0.00010 -0.00003 -0.00013 2.13929 A32 2.07031 0.00001 0.00010 0.00002 0.00012 2.07043 A33 2.06355 0.00000 0.00002 -0.00001 0.00001 2.06356 A34 2.08990 0.00001 0.00000 0.00002 0.00002 2.08993 A35 2.12864 -0.00001 -0.00002 -0.00001 -0.00003 2.12860 A36 2.08154 0.00001 0.00001 0.00003 0.00004 2.08158 A37 2.05906 -0.00001 -0.00004 -0.00004 -0.00007 2.05899 A38 2.14135 0.00001 0.00003 0.00001 0.00004 2.14138 A39 2.06688 -0.00001 -0.00001 -0.00006 -0.00007 2.06681 A40 2.04378 -0.00002 -0.00002 -0.00005 -0.00007 2.04371 A41 2.08522 0.00000 -0.00000 -0.00000 -0.00000 2.08522 A42 2.15358 0.00001 0.00002 0.00005 0.00007 2.15366 A43 2.22803 0.00002 0.00002 0.00002 0.00003 2.22806 A44 2.04221 -0.00002 -0.00006 -0.00002 -0.00008 2.04214 A45 2.01292 -0.00001 0.00004 0.00000 0.00004 2.01297 A46 1.96802 -0.00001 -0.00002 -0.00000 -0.00002 1.96800 A47 2.19035 0.00000 -0.00003 -0.00000 -0.00004 2.19032 A48 2.12350 0.00000 0.00004 0.00001 0.00005 2.12355 A49 1.95030 0.00001 0.00001 0.00002 0.00004 1.95034 A50 2.09883 -0.00001 0.00002 -0.00002 -0.00000 2.09883 A51 2.23403 -0.00000 -0.00003 -0.00001 -0.00003 2.23400 A52 1.99493 -0.00001 0.00001 -0.00002 -0.00002 1.99491 A53 2.10045 0.00000 0.00002 0.00000 0.00003 2.10048 A54 2.18776 0.00000 -0.00003 0.00002 -0.00001 2.18775 A55 2.12211 -0.00000 -0.00001 0.00001 -0.00000 2.12210 A56 2.07964 -0.00000 -0.00000 -0.00001 -0.00001 2.07963 A57 2.08143 0.00000 0.00001 0.00000 0.00001 2.08145 A58 2.10443 -0.00000 -0.00001 -0.00000 -0.00001 2.10442 A59 2.10970 0.00000 -0.00000 0.00002 0.00001 2.10972 A60 2.06904 -0.00000 0.00001 -0.00001 -0.00000 2.06904 A61 2.08898 -0.00000 -0.00000 -0.00001 -0.00001 2.08897 A62 2.09926 -0.00000 0.00000 -0.00000 -0.00000 2.09926 A63 2.09495 0.00000 0.00000 0.00001 0.00001 2.09496 A64 2.09792 0.00000 0.00001 0.00001 0.00002 2.09794 A65 2.09198 -0.00000 -0.00001 -0.00001 -0.00002 2.09197 A66 2.09328 -0.00000 0.00001 -0.00000 0.00000 2.09328 A67 2.08805 -0.00000 -0.00001 -0.00001 -0.00001 2.08804 A68 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A69 2.10075 0.00000 0.00000 -0.00000 0.00000 2.10075 A70 2.10555 0.00000 -0.00000 0.00000 0.00000 2.10555 A71 2.07953 0.00000 -0.00001 0.00001 -0.00001 2.07953 A72 2.09810 -0.00000 0.00001 -0.00001 0.00000 2.09810 A73 3.14182 -0.00000 -0.00000 0.00000 0.00000 3.14182 A74 3.14127 0.00000 -0.00002 0.00001 -0.00001 3.14126 D1 -0.00615 0.00000 -0.00001 0.00010 0.00009 -0.00606 D2 3.08092 -0.00000 -0.00019 0.00006 -0.00013 3.08080 D3 0.00166 -0.00000 -0.00003 -0.00010 -0.00013 0.00153 D4 3.13737 -0.00000 0.00002 -0.00008 -0.00006 3.13732 D5 -2.86331 -0.00000 -0.00067 0.00008 -0.00059 -2.86390 D6 -0.75912 0.00000 -0.00065 0.00009 -0.00057 -0.75969 D7 1.31388 0.00000 -0.00071 0.00014 -0.00056 1.31332 D8 0.00208 0.00000 0.00003 0.00010 0.00013 0.00221 D9 3.13614 -0.00000 0.00000 0.00001 0.00001 3.13615 D10 -0.00500 -0.00000 0.00001 -0.00009 -0.00008 -0.00508 D11 3.13804 -0.00000 -0.00001 -0.00001 -0.00002 3.13801 D12 -0.00471 0.00000 0.00006 0.00000 0.00006 -0.00464 D13 -3.10792 0.00000 -0.00006 0.00001 -0.00005 -3.10797 D14 0.00161 -0.00000 -0.00006 -0.00006 -0.00012 0.00149 D15 -3.13259 -0.00000 -0.00003 0.00002 -0.00001 -3.13260 D16 0.00644 -0.00000 -0.00004 0.00006 0.00001 0.00645 D17 -3.13652 -0.00000 -0.00003 -0.00002 -0.00004 -3.13656 D18 3.10567 0.00000 0.00009 0.00005 0.00014 3.10581 D19 -0.03729 -0.00000 0.00010 -0.00002 0.00008 -0.03721 D20 1.78205 0.00000 -0.00004 -0.00009 -0.00013 1.78192 D21 -0.33309 -0.00000 -0.00008 -0.00010 -0.00017 -0.33327 D22 -2.41247 -0.00000 -0.00009 -0.00008 -0.00016 -2.41263 D23 -1.31300 -0.00000 -0.00019 -0.00008 -0.00027 -1.31327 D24 2.85504 -0.00000 -0.00022 -0.00009 -0.00031 2.85473 D25 0.77566 -0.00000 -0.00023 -0.00007 -0.00030 0.77536 D26 0.00908 -0.00000 0.00005 -0.00007 -0.00002 0.00906 D27 -3.08037 0.00000 0.00022 -0.00003 0.00019 -3.08018 D28 -0.00792 -0.00000 -0.00007 -0.00001 -0.00008 -0.00800 D29 -3.14024 -0.00000 -0.00006 0.00002 -0.00003 -3.14028 D30 1.14860 -0.00000 -0.00015 0.00010 -0.00005 1.14855 D31 -0.97064 0.00000 -0.00010 0.00010 -0.00000 -0.97064 D32 -3.01459 0.00000 -0.00015 0.00004 -0.00011 -3.01470 D33 -3.04479 -0.00000 -0.00012 0.00009 -0.00003 -3.04482 D34 1.11915 0.00000 -0.00007 0.00009 0.00002 1.11917 D35 -0.92481 0.00000 -0.00011 0.00002 -0.00009 -0.92489 D36 -0.95400 -0.00001 -0.00015 0.00008 -0.00007 -0.95407 D37 -3.07324 0.00000 -0.00010 0.00008 -0.00002 -3.07326 D38 1.16599 -0.00000 -0.00014 0.00001 -0.00013 1.16586 D39 -0.04172 0.00001 0.00014 -0.00006 0.00007 -0.04165 D40 -3.12750 0.00001 0.00018 -0.00008 0.00011 -3.12739 D41 2.00530 -0.00000 0.00007 -0.00008 -0.00001 2.00529 D42 -1.08048 -0.00000 0.00012 -0.00010 0.00003 -1.08045 D43 -2.17936 0.00000 0.00016 -0.00007 0.00009 -2.17927 D44 1.01805 0.00000 0.00021 -0.00009 0.00013 1.01817 D45 0.09897 0.00001 0.00046 0.00023 0.00069 0.09966 D46 -3.03499 0.00000 0.00034 0.00015 0.00049 -3.03450 D47 -1.94900 0.00001 0.00049 0.00030 0.00079 -1.94821 D48 1.20022 0.00001 0.00037 0.00022 0.00059 1.20081 D49 2.23666 0.00000 0.00040 0.00025 0.00066 2.23731 D50 -0.89731 0.00000 0.00028 0.00017 0.00046 -0.89685 D51 -3.10967 -0.00000 0.00009 -0.00005 0.00004 -3.10963 D52 -0.02738 0.00000 0.00012 0.00004 0.00016 -0.02722 D53 -0.02170 -0.00000 0.00004 -0.00003 0.00001 -0.02170 D54 3.06059 0.00000 0.00007 0.00005 0.00012 3.06071 D55 0.05299 -0.00000 -0.00017 0.00009 -0.00008 0.05291 D56 -3.12600 0.00000 -0.00012 0.00006 -0.00006 -3.12606 D57 -3.03381 -0.00000 -0.00013 0.00008 -0.00005 -3.03385 D58 0.07039 0.00000 -0.00007 0.00004 -0.00003 0.07036 D59 3.13791 -0.00000 0.00008 -0.00005 0.00002 3.13793 D60 -0.05415 -0.00000 -0.00001 0.00001 0.00000 -0.05415 D61 0.05324 -0.00000 0.00005 -0.00013 -0.00008 0.05316 D62 -3.13882 -0.00000 -0.00003 -0.00007 -0.00010 -3.13892 D63 -3.10811 0.00000 -0.00008 0.00008 -0.00001 -3.10812 D64 0.08540 0.00000 -0.00009 0.00005 -0.00005 0.08535 D65 0.08469 0.00000 0.00000 0.00001 0.00001 0.08470 D66 -3.00499 0.00000 -0.00001 -0.00002 -0.00003 -3.00501 D67 -0.03659 -0.00000 -0.00003 -0.00001 -0.00003 -0.03662 D68 3.05052 0.00000 -0.00002 0.00002 0.00000 3.05052 D69 3.06268 0.00000 0.00012 -0.00006 0.00006 3.06274 D70 -0.04068 -0.00000 0.00006 -0.00002 0.00004 -0.04064 D71 0.08326 0.00000 0.00005 -0.00009 -0.00004 0.08322 D72 -3.11741 -0.00000 -0.00014 -0.00013 -0.00028 -3.11769 D73 -3.06586 0.00000 0.00017 -0.00001 0.00016 -3.06570 D74 0.01666 -0.00000 -0.00002 -0.00006 -0.00008 0.01658 D75 0.00315 0.00000 0.00006 0.00009 0.00015 0.00330 D76 3.13494 0.00000 0.00005 0.00005 0.00010 3.13504 D77 -3.13200 0.00000 0.00001 0.00006 0.00007 -3.13193 D78 -0.00021 -0.00000 -0.00001 0.00003 0.00002 -0.00018 D79 -3.09189 -0.00000 0.00051 -0.00008 0.00044 -3.09146 D80 0.05053 -0.00000 0.00048 -0.00009 0.00039 0.05092 D81 0.06005 -0.00000 0.00053 -0.00004 0.00049 0.06054 D82 -3.08071 -0.00000 0.00050 -0.00006 0.00044 -3.08027 D83 -3.13856 -0.00000 -0.00001 -0.00001 -0.00002 -3.13858 D84 0.00736 -0.00000 0.00003 -0.00001 0.00002 0.00738 D85 0.00221 0.00000 0.00002 0.00000 0.00003 0.00223 D86 -3.13506 -0.00000 0.00006 0.00001 0.00007 -3.13499 D87 3.13881 0.00000 0.00001 0.00001 0.00002 3.13884 D88 -0.00154 0.00000 0.00001 0.00001 0.00003 -0.00151 D89 -0.00197 -0.00000 -0.00002 -0.00001 -0.00003 -0.00199 D90 3.14087 -0.00000 -0.00002 -0.00000 -0.00002 3.14084 D91 -0.00072 0.00000 -0.00001 0.00000 -0.00001 -0.00073 D92 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D93 3.13664 0.00000 -0.00005 -0.00000 -0.00005 3.13659 D94 -0.00365 -0.00000 -0.00004 -0.00000 -0.00004 -0.00370 D95 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D96 3.14086 -0.00000 0.00001 -0.00000 0.00001 3.14087 D97 3.13928 0.00000 -0.00001 -0.00000 -0.00001 3.13927 D98 -0.00202 0.00000 0.00000 -0.00000 0.00000 -0.00202 D99 0.00125 0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14104 0.00000 0.00000 0.00001 0.00001 -3.14103 D101 -3.14063 0.00000 -0.00001 0.00000 -0.00001 -3.14064 D102 0.00026 0.00000 -0.00001 0.00001 -0.00000 0.00026 D103 0.00025 0.00000 0.00001 0.00000 0.00001 0.00026 D104 3.14059 -0.00000 0.00000 0.00000 0.00001 3.14060 D105 -3.14063 -0.00000 0.00001 -0.00000 0.00000 -3.14063 D106 -0.00030 -0.00000 0.00001 -0.00001 -0.00000 -0.00030 Item Value Threshold Converged? Maximum Force 0.000041 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.004040 0.000006 NO RMS Displacement 0.000795 0.000004 NO Predicted change in Energy=-3.072459D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200394 5.356984 7.722619 2 9 0 -0.351423 7.418062 1.472541 3 9 0 2.954285 10.149368 4.813911 4 8 0 2.731200 5.925340 5.047884 5 1 0 1.786548 5.732306 4.980370 6 7 0 5.157221 6.088626 1.630272 7 7 0 4.906056 8.150262 2.524640 8 7 0 4.746273 7.199123 3.469971 9 7 0 1.883647 7.727602 8.746272 10 7 0 -0.106820 9.147370 15.941732 11 6 0 5.150890 7.434059 1.443285 12 6 0 4.894324 5.980086 2.919366 13 6 0 4.415450 7.548652 4.827567 14 6 0 2.915899 7.316739 5.135339 15 6 0 2.015027 8.094441 4.124044 16 6 0 1.193650 7.391145 3.237688 17 6 0 0.433151 8.105584 2.324705 18 6 0 0.416553 9.501159 2.308627 19 6 0 1.256861 10.198431 3.161586 20 6 0 2.046271 9.486214 4.024968 21 6 0 2.564555 7.841891 6.471156 22 6 0 2.207066 7.121512 7.593498 23 6 0 1.768393 5.504589 9.340451 24 6 0 1.642991 6.851192 9.725425 25 6 0 1.270335 7.321046 11.068146 26 6 0 1.070171 6.427996 12.128737 27 6 0 0.715912 6.893529 13.384802 28 6 0 0.557539 8.269237 13.595595 29 6 0 0.757436 9.171634 12.541915 30 6 0 1.110948 8.695752 11.290730 31 6 0 0.191228 8.753517 14.889878 32 1 0 5.338300 7.901032 0.485649 33 1 0 4.803686 5.067339 3.490115 34 1 0 1.168204 6.308405 3.200080 35 1 0 -0.300051 9.996555 1.652963 36 1 0 2.579297 8.919907 6.596428 37 1 0 1.616999 4.621613 9.946947 38 1 0 1.192396 5.359777 11.987436 39 1 0 0.562688 6.198040 14.202458 40 1 0 0.634444 10.236108 12.708926 41 1 0 1.266975 9.385327 10.468862 42 1 0 4.669470 8.596816 4.969659 43 1 0 5.000562 6.931631 5.513754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.058561 0.000000 3 F 5.656489 5.436220 0.000000 4 O 2.785497 4.951147 4.236380 0.000000 5 H 2.798582 4.440445 4.571844 0.966535 0.000000 6 N 6.811374 5.668989 5.610535 4.194319 4.765665 7 N 6.491687 5.411480 3.612007 4.005875 4.648490 8 N 5.287721 5.479431 3.704233 2.858820 3.632194 9 N 2.601543 7.615675 4.740746 4.200544 4.262940 10 N 9.340454 14.574218 11.584592 11.709474 11.636106 11 C 7.242217 5.502414 4.853771 4.596114 5.169694 12 C 5.542269 5.628404 4.973526 3.035241 3.737299 13 C 4.253376 5.830637 2.983104 2.349549 3.198999 14 C 3.323643 4.909352 2.851066 1.406326 1.951891 15 C 4.525237 3.617740 2.362381 2.464018 2.522931 16 C 5.026524 2.346000 3.632094 2.790959 2.477946 17 C 6.309947 1.347006 4.090149 4.177343 3.810077 18 C 7.047523 2.372366 3.624459 5.064346 4.818647 19 C 6.718101 3.629036 2.369353 4.898071 4.851270 20 C 5.544990 4.067071 1.373570 3.767666 3.882277 21 C 2.805982 5.802474 2.867542 2.393040 2.697794 22 C 1.769258 6.640777 4.177601 2.861065 2.989175 23 C 1.681010 8.370126 6.593168 4.419295 4.366061 24 C 2.560193 8.509355 6.059738 4.890889 4.877301 25 C 3.989373 9.732170 7.067570 6.350251 6.312812 26 C 4.673151 10.796095 8.420521 7.290416 7.217779 27 C 6.051857 11.971479 9.437742 8.631511 8.551560 28 C 6.758109 12.186843 9.295012 9.125898 9.064688 29 C 6.313422 11.262132 8.093463 8.402063 8.370484 30 C 5.006564 10.008389 6.889127 7.019511 7.004220 31 C 8.181857 13.494548 10.540777 10.550587 10.481942 32 H 8.288086 5.794839 5.428848 5.613761 6.125425 33 H 4.977460 6.014287 5.567741 2.730935 3.430185 34 H 4.735396 2.554406 4.532938 2.450322 1.970704 35 H 8.038567 2.585308 4.539344 6.106452 5.797357 36 H 3.755834 6.090885 2.197626 3.374684 3.660723 37 H 2.414282 9.138400 7.661101 5.190566 5.092079 38 H 4.382320 10.825106 8.803629 7.130579 7.042071 39 H 6.736303 12.820875 10.463152 9.411857 9.314594 40 H 7.149917 11.626249 8.229244 9.037183 9.018989 41 H 4.963937 9.350034 5.950567 6.595640 6.613476 42 H 4.916466 6.231265 2.318736 3.301483 4.064084 43 H 3.898659 6.723969 3.876965 2.525799 3.471710 6 7 8 9 10 6 N 0.000000 7 N 2.261265 0.000000 8 N 2.187824 1.350499 0.000000 9 N 8.002499 6.929813 6.026050 0.000000 10 N 15.552618 14.357629 13.523794 7.599497 0.000000 11 C 1.358380 1.319931 2.079992 8.005915 15.517214 12 C 1.320098 2.205814 1.345785 6.787549 14.304725 13 C 3.592297 2.430248 1.440376 4.668865 12.105019 14 C 4.337889 3.386921 2.477408 3.777988 11.369529 15 C 4.485040 3.304430 2.947730 4.638623 12.052744 16 C 4.471044 3.855730 3.565384 5.561816 12.890628 17 C 5.183358 4.477595 4.553716 6.594189 13.667492 18 C 5.880432 4.693317 5.039302 6.836749 13.647735 19 C 5.869261 4.232885 4.611610 6.138939 12.895600 20 C 5.191934 3.494871 3.581734 5.040821 12.114450 21 C 5.764548 4.599207 3.765655 2.377573 9.926346 22 C 6.732780 5.834055 4.843250 1.341952 8.896695 23 C 8.442282 7.956117 6.797187 2.303936 7.769375 24 C 8.857924 8.011647 6.991575 1.335946 6.853959 25 C 10.281061 9.321887 8.356392 2.435681 5.383666 26 C 11.271065 10.484221 9.438358 3.713730 4.829000 27 C 12.591349 11.708109 10.707057 4.855435 3.506363 28 C 13.003118 11.894948 11.009945 5.056467 2.591689 29 C 12.162524 10.890365 10.104543 4.214319 3.508032 30 C 10.793233 9.567902 8.753272 2.829955 4.828948 31 C 14.407633 13.247363 12.392693 6.454508 1.162046 32 H 2.151224 2.099151 3.122395 8.955590 16.434513 33 H 2.151054 3.232188 2.132652 6.575014 13.992944 34 H 4.292418 4.221397 3.697134 5.769422 13.116216 35 H 6.712246 5.592152 6.049176 7.760909 14.315285 36 H 6.270929 4.752433 4.175119 2.554867 9.726339 37 H 9.157095 8.852113 7.641147 3.340642 7.706587 38 H 11.114041 10.541470 9.410656 4.073029 5.627636 39 H 13.385872 12.611402 11.562476 5.818459 3.488820 40 H 12.664663 11.239089 10.558822 4.853425 3.490825 41 H 10.204064 8.824906 8.116002 2.468937 5.647676 42 H 4.204810 2.496699 2.051466 4.772750 11.979250 43 H 3.977013 3.229365 2.076840 4.560472 11.821065 11 12 13 14 15 11 C 0.000000 12 C 2.087746 0.000000 13 C 3.465166 2.516139 0.000000 14 C 4.317431 3.257505 1.548277 0.000000 15 C 4.178063 3.769894 2.560247 1.561765 0.000000 16 C 4.345282 3.973336 3.596182 2.563739 1.398182 17 C 4.846123 4.977291 4.736370 3.832229 2.395846 18 C 5.237906 5.728996 5.113563 4.359899 2.798163 19 C 5.075211 5.575324 4.446741 3.866815 2.434731 20 C 4.529358 4.650451 3.164067 2.587624 1.395644 21 C 5.668769 4.637817 2.492626 1.477713 2.423777 22 C 6.825607 5.511054 3.565078 2.565756 3.608404 23 C 8.805077 7.157365 5.617048 4.720554 5.829157 24 C 9.013265 7.592920 5.671154 4.786013 5.749744 25 C 10.378316 9.018541 6.992023 6.156794 7.026611 26 C 11.482305 9.981847 8.108874 7.287263 8.230729 27 C 12.749943 11.305700 9.345696 8.548257 9.428231 28 C 13.018257 11.748607 9.606301 8.834311 9.584628 29 C 12.062387 10.949578 8.690586 7.934543 8.579186 30 C 10.718451 9.579588 7.349017 6.561126 7.248470 31 C 14.392709 13.156906 10.979337 10.229330 10.939095 32 H 1.081782 3.132113 4.452873 5.275323 4.931477 33 H 3.148243 1.080313 2.845421 3.366051 4.164353 34 H 4.496133 3.751074 3.838168 2.795783 2.181913 35 H 6.026865 6.687102 6.189208 5.445245 3.883795 36 H 5.947749 5.246206 2.894938 2.195047 2.666923 37 H 9.628630 7.872306 6.527399 5.665900 6.791551 38 H 11.452137 9.814221 8.151256 7.331534 8.365885 39 H 13.615280 12.087959 10.225288 9.434074 10.357609 40 H 12.456502 11.493293 9.145176 8.431310 8.955051 41 H 10.017649 9.041472 6.716433 5.953527 6.517874 42 H 3.744207 3.331897 1.087825 2.177398 2.830815 43 H 4.104114 2.765425 1.092668 2.153445 3.492398 16 17 18 19 20 16 C 0.000000 17 C 1.386478 0.000000 18 C 2.432940 1.395767 0.000000 19 C 2.809029 2.399766 1.385585 0.000000 20 C 2.395013 2.720145 2.366861 1.369616 0.000000 21 C 3.540885 4.669633 4.969279 4.268091 2.992700 22 C 4.480267 5.645826 6.066179 5.478336 4.283933 23 C 6.413512 7.600575 8.200402 7.776387 6.647174 24 C 6.525657 7.603149 7.970908 7.378150 6.292948 25 C 7.831147 8.818398 9.067029 8.413871 7.409210 26 C 8.943917 9.966902 10.310486 9.729380 8.716453 27 C 10.170535 11.129905 11.382927 10.757749 9.802978 28 C 10.414505 11.272764 11.354874 10.633879 9.761878 29 C 9.483094 10.277792 10.244265 9.449567 8.619654 30 C 8.158451 9.010956 9.044835 8.268151 7.368240 31 C 11.774312 12.584193 12.605460 11.864914 11.046461 32 H 5.001182 5.242562 5.487007 5.394147 5.086947 33 H 4.300716 5.448917 6.348356 6.246279 5.236016 34 H 1.083691 2.129891 3.399021 3.891226 3.398516 35 H 3.395682 2.136491 1.090336 2.177309 3.375216 36 H 3.941861 4.849401 4.837413 3.896358 2.686491 37 H 7.270742 8.463931 9.143029 8.790434 7.675836 38 H 8.982457 10.073940 10.556151 10.065404 9.008745 39 H 11.047525 12.030650 12.344844 11.763753 10.797890 40 H 9.905094 10.602439 10.428512 9.567682 8.829877 41 H 7.501468 8.286152 8.205247 7.352383 6.491630 42 H 4.066288 5.018316 5.097670 4.180933 2.926542 43 H 4.459172 5.692930 6.155360 5.497270 4.179739 21 22 23 24 25 21 C 0.000000 22 C 1.380723 0.000000 23 C 3.785461 2.420479 0.000000 24 C 3.524349 2.221794 1.406154 0.000000 25 C 4.804020 3.604228 2.555877 1.470556 0.000000 26 C 6.020009 4.726721 3.019061 2.506616 1.400877 27 C 7.219098 5.984540 4.403821 3.775223 2.420134 28 C 7.414065 6.329564 5.216866 4.262308 2.791978 29 C 6.472095 5.548987 4.971782 3.755166 2.420689 30 C 5.105913 4.165241 3.797281 2.477025 1.401701 31 C 8.794238 7.743656 6.621111 5.691927 4.221620 32 H 6.597230 7.806010 9.843510 10.006545 11.352267 33 H 4.647413 5.272552 6.605348 7.214653 8.659695 34 H 3.873153 4.587211 6.221777 6.565073 7.933621 35 H 6.005292 7.059849 9.140771 8.878816 9.913129 36 H 1.085370 2.089719 4.455515 3.866118 4.926053 37 H 4.832099 3.483733 1.081852 2.240707 2.943502 38 H 6.202665 4.841483 2.712797 2.746643 2.167428 39 H 8.153696 6.872783 5.057046 4.651611 3.403795 40 H 6.954666 6.192048 5.917747 4.623430 3.405011 41 H 4.477451 3.778406 4.072450 2.667569 2.149513 42 H 2.693524 3.889021 6.089494 5.901194 7.097412 43 H 2.771159 3.487837 5.208357 5.386829 6.702053 26 27 28 29 30 26 C 0.000000 27 C 1.385612 0.000000 28 C 2.409281 1.400746 0.000000 29 C 2.792145 2.429392 1.401613 0.000000 30 C 2.417982 2.790914 2.408438 1.384521 0.000000 31 C 3.715439 2.449510 1.429643 2.451192 3.715250 32 H 12.487924 13.739348 13.959295 12.959641 11.629783 33 H 9.508749 10.860465 11.419397 10.730911 9.362227 34 H 8.929996 10.211538 10.596438 9.779402 8.435718 35 H 11.151411 12.177726 12.097336 10.971237 9.826981 36 H 6.252481 7.325328 7.314315 6.223452 4.923694 37 H 2.884830 4.218105 5.266901 5.308050 4.319774 38 H 1.084433 2.128865 3.384402 3.876453 3.408924 39 H 2.147263 1.084317 2.158279 3.411392 3.875218 40 H 3.876622 3.411199 2.158860 1.084493 2.147331 41 H 3.397017 3.874975 3.394909 2.145423 1.084124 42 H 8.301273 9.452324 9.561487 8.542451 7.254571 43 H 7.711007 8.961757 9.319109 8.509805 7.184336 31 32 33 34 35 31 C 0.000000 32 H 15.319951 0.000000 33 H 12.838118 4.164427 0.000000 34 H 11.982672 5.224394 3.852414 0.000000 35 H 13.304225 6.127384 7.329423 4.260492 0.000000 36 H 8.632025 6.781727 5.425806 4.510688 5.821312 37 H 6.598334 10.682642 7.214175 6.968996 10.067535 38 H 4.576459 12.487498 9.237499 8.838445 11.424904 39 H 2.672263 14.623868 11.576651 11.019581 13.140124 40 H 2.674148 13.303659 11.361568 10.301937 11.097972 41 H 4.593669 10.883169 8.936233 7.893821 8.974924 42 H 10.885308 4.586698 3.829396 4.541707 6.136439 43 H 10.693955 5.131827 2.758525 4.519786 7.238506 36 37 38 39 40 36 H 0.000000 37 H 5.534195 0.000000 38 H 6.607645 2.211056 0.000000 39 H 8.326281 4.658977 2.450621 0.000000 40 H 6.548089 6.333758 4.960893 4.306017 0.000000 41 H 4.115161 4.804985 4.303101 4.959290 2.478268 42 H 2.668256 7.063513 8.474530 10.385777 8.880595 43 H 3.314807 6.036380 7.673423 9.783991 9.041740 41 42 43 41 H 0.000000 42 H 6.514596 0.000000 43 H 6.671836 1.782835 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): 0.3167231 0.0585126 0.0553915 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 2805.6589885732 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000757 0.000506 -0.000338 Rot= 1.000000 -0.000009 0.000003 0.000030 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1760. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 767 620. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1760. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2836 2589. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291548 A.U. after 7 cycles NFock= 7 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 -0.000009583 -0.000002556 0.000007799 2 9 -0.000000750 -0.000003077 -0.000002542 3 9 -0.000000542 -0.000003580 0.000001549 4 8 -0.000003220 -0.000015152 -0.000005305 5 1 0.000001254 0.000001015 0.000001897 6 7 -0.000009545 -0.000002786 -0.000008941 7 7 -0.000004859 -0.000007133 -0.000007919 8 7 -0.000001102 -0.000005877 0.000000343 9 7 0.000002111 -0.000000161 -0.000008942 10 7 0.000003759 0.000001394 0.000002490 11 6 0.000007117 0.000011623 -0.000002125 12 6 0.000004228 0.000003570 0.000009095 13 6 -0.000005963 -0.000004233 0.000006355 14 6 -0.000015977 0.000030933 -0.000005065 15 6 0.000012372 -0.000025156 0.000009159 16 6 0.000001833 0.000007819 -0.000003665 17 6 -0.000005637 0.000004491 -0.000001484 18 6 -0.000001611 -0.000005272 0.000001480 19 6 0.000001238 0.000003009 0.000007663 20 6 -0.000000424 0.000008361 -0.000010570 21 6 0.000002722 -0.000007833 -0.000001549 22 6 0.000008090 0.000005952 0.000008275 23 6 0.000013045 0.000000566 -0.000013307 24 6 -0.000007801 -0.000000096 0.000013661 25 6 0.000001956 0.000004618 -0.000001292 26 6 0.000002906 -0.000001992 -0.000006272 27 6 0.000000102 0.000004955 0.000006520 28 6 0.000004604 -0.000003426 -0.000002905 29 6 0.000000369 0.000004608 0.000003963 30 6 0.000003115 -0.000005368 -0.000003024 31 6 -0.000000792 0.000000786 -0.000000477 32 1 -0.000001691 -0.000001608 -0.000002674 33 1 -0.000001338 0.000000890 0.000002600 34 1 -0.000001407 -0.000001016 0.000005564 35 1 -0.000003928 -0.000001758 -0.000000399 36 1 -0.000004162 0.000001721 -0.000000409 37 1 0.000000536 -0.000001820 0.000000232 38 1 0.000000307 0.000000777 0.000001454 39 1 0.000002453 0.000000554 -0.000000422 40 1 0.000002059 -0.000000478 -0.000000278 41 1 0.000000541 0.000001275 0.000000466 42 1 0.000003736 0.000000709 -0.000000531 43 1 -0.000000122 0.000000746 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030933 RMS 0.000006278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016368 RMS 0.000002850 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= -3.94D-08 DEPred=-3.07D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 2.26D-03 DXMaxT set to 1.40D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00055 0.00266 0.00509 0.00857 0.01163 Eigenvalues --- 0.01204 0.01498 0.01557 0.01723 0.01796 Eigenvalues --- 0.01814 0.01861 0.02041 0.02074 0.02077 Eigenvalues --- 0.02080 0.02138 0.02142 0.02174 0.02179 Eigenvalues --- 0.02181 0.02208 0.02209 0.02215 0.02277 Eigenvalues --- 0.02300 0.02304 0.02365 0.02476 0.02487 Eigenvalues --- 0.02525 0.02586 0.03368 0.03809 0.04682 Eigenvalues --- 0.05510 0.05920 0.06593 0.06934 0.07489 Eigenvalues --- 0.08177 0.08492 0.09445 0.11666 0.12838 Eigenvalues --- 0.15297 0.15850 0.15954 0.15986 0.16000 Eigenvalues --- 0.16002 0.16006 0.16015 0.16038 0.16070 Eigenvalues --- 0.16415 0.17886 0.20137 0.21532 0.22044 Eigenvalues --- 0.22377 0.23004 0.23551 0.23648 0.23796 Eigenvalues --- 0.23863 0.24006 0.24364 0.24923 0.24968 Eigenvalues --- 0.25028 0.25112 0.25335 0.25871 0.26735 Eigenvalues --- 0.27683 0.28374 0.32019 0.32845 0.34366 Eigenvalues --- 0.34674 0.34826 0.34972 0.35235 0.35320 Eigenvalues --- 0.35369 0.35399 0.35445 0.35527 0.35762 Eigenvalues --- 0.35825 0.35896 0.36487 0.37495 0.39576 Eigenvalues --- 0.40144 0.40918 0.41295 0.41786 0.42475 Eigenvalues --- 0.43300 0.44484 0.45360 0.45655 0.46431 Eigenvalues --- 0.46685 0.46864 0.47203 0.47304 0.48863 Eigenvalues --- 0.49465 0.50413 0.51618 0.52372 0.53610 Eigenvalues --- 0.53877 0.54515 0.54888 0.55896 0.57342 Eigenvalues --- 0.60275 0.66002 1.27084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.47922867D-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: 1.23382 -0.11772 0.10956 -0.22566 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00052065 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34341 0.00000 0.00003 0.00000 0.00004 3.34345 R2 3.17665 -0.00001 0.00001 -0.00004 -0.00003 3.17662 R3 2.54547 0.00000 -0.00002 0.00001 -0.00001 2.54546 R4 2.59567 -0.00000 0.00003 0.00001 0.00004 2.59571 R5 1.82649 -0.00000 -0.00001 -0.00001 -0.00002 1.82647 R6 2.65757 0.00001 0.00002 0.00005 0.00007 2.65764 R7 2.56697 0.00000 0.00001 0.00001 0.00002 2.56698 R8 2.49462 0.00001 -0.00002 0.00001 -0.00000 2.49462 R9 2.55207 0.00001 0.00000 0.00001 0.00001 2.55208 R10 2.49431 -0.00000 -0.00000 -0.00001 -0.00001 2.49430 R11 2.54316 -0.00001 0.00001 -0.00001 -0.00000 2.54316 R12 2.72192 0.00000 -0.00001 0.00001 0.00000 2.72192 R13 2.53592 -0.00001 -0.00003 -0.00000 -0.00003 2.53589 R14 2.52457 0.00000 0.00001 0.00000 0.00002 2.52459 R15 2.19595 0.00000 0.00000 0.00000 0.00001 2.19595 R16 2.04427 0.00000 -0.00000 0.00000 -0.00000 2.04427 R17 2.04150 0.00000 -0.00000 0.00000 -0.00000 2.04149 R18 2.92582 0.00000 -0.00003 0.00001 -0.00002 2.92580 R19 2.05569 0.00000 -0.00001 0.00001 -0.00000 2.05569 R20 2.06484 -0.00000 -0.00001 -0.00000 -0.00001 2.06484 R21 2.95131 -0.00002 0.00001 -0.00009 -0.00007 2.95123 R22 2.79247 -0.00000 0.00001 0.00000 0.00001 2.79249 R23 2.64218 -0.00000 -0.00001 -0.00001 -0.00002 2.64217 R24 2.63739 0.00000 0.00000 0.00002 0.00002 2.63741 R25 2.62006 0.00000 -0.00001 0.00001 -0.00000 2.62006 R26 2.04788 0.00000 -0.00001 0.00000 -0.00000 2.04788 R27 2.63762 -0.00000 0.00003 -0.00001 0.00002 2.63764 R28 2.61838 0.00001 -0.00001 0.00002 0.00002 2.61839 R29 2.06044 0.00000 -0.00000 0.00001 0.00000 2.06044 R30 2.58820 -0.00000 -0.00002 -0.00000 -0.00003 2.58817 R31 2.60919 -0.00000 0.00001 -0.00001 -0.00000 2.60919 R32 2.05105 0.00000 -0.00000 0.00000 0.00000 2.05105 R33 2.65725 0.00000 -0.00002 0.00002 0.00000 2.65725 R34 2.04440 0.00000 -0.00000 0.00000 0.00000 2.04441 R35 2.77895 -0.00000 0.00002 -0.00001 0.00001 2.77895 R36 2.64727 -0.00000 -0.00000 0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00001 -0.00000 0.00000 2.64883 R38 2.61843 0.00000 0.00000 0.00001 0.00001 2.61844 R39 2.04928 -0.00000 -0.00001 -0.00000 -0.00001 2.04927 R40 2.64703 -0.00000 0.00000 -0.00001 -0.00000 2.64702 R41 2.04906 -0.00000 -0.00000 -0.00000 -0.00001 2.04906 R42 2.64867 -0.00000 0.00001 0.00000 0.00001 2.64867 R43 2.70163 0.00000 -0.00001 0.00000 -0.00001 2.70162 R44 2.61636 0.00000 -0.00001 0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 -0.00000 -0.00000 -0.00001 2.04939 R46 2.04870 0.00000 -0.00000 -0.00000 -0.00000 2.04869 A1 1.55443 0.00000 -0.00000 -0.00000 -0.00001 1.55442 A2 1.90742 -0.00000 0.00001 -0.00001 -0.00000 1.90742 A3 1.78742 0.00000 0.00000 -0.00000 -0.00000 1.78741 A4 1.78571 0.00001 0.00001 0.00001 0.00001 1.78572 A5 1.91618 -0.00000 -0.00001 -0.00000 -0.00001 1.91616 A6 2.11300 0.00001 -0.00001 0.00002 0.00001 2.11301 A7 2.25325 -0.00000 0.00002 -0.00001 0.00001 2.25326 A8 1.95706 0.00000 0.00002 0.00000 0.00002 1.95708 A9 2.01034 -0.00001 -0.00000 -0.00000 -0.00001 2.01033 A10 2.15149 0.00000 0.00001 -0.00001 -0.00000 2.15149 A11 2.12133 0.00000 -0.00000 0.00001 0.00001 2.12134 A12 1.92512 0.00000 0.00001 0.00000 0.00001 1.92513 A13 2.21691 0.00000 0.00001 0.00002 0.00003 2.21694 A14 2.14116 -0.00000 -0.00002 -0.00002 -0.00004 2.14112 A15 1.95353 -0.00000 0.00001 -0.00001 -0.00000 1.95353 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90909 0.00000 0.00001 -0.00001 0.00001 1.90910 A18 1.92253 0.00000 0.00001 0.00003 0.00004 1.92257 A19 1.88517 0.00000 -0.00003 0.00001 -0.00003 1.88514 A20 1.91456 -0.00000 -0.00000 -0.00002 -0.00002 1.91454 A21 1.83697 0.00000 -0.00003 -0.00002 -0.00005 1.83691 A22 1.95698 -0.00000 -0.00001 0.00001 -0.00001 1.95697 A23 1.95692 0.00000 0.00001 -0.00004 -0.00003 1.95689 A24 1.93410 0.00000 0.00006 0.00001 0.00007 1.93417 A25 1.93557 -0.00000 0.00009 -0.00005 0.00004 1.93562 A26 1.84548 0.00001 -0.00011 0.00009 -0.00001 1.84546 A27 2.09310 0.00001 0.00000 0.00004 0.00004 2.09314 A28 2.12897 -0.00000 -0.00001 -0.00001 -0.00001 2.12896 A29 2.05982 -0.00000 0.00000 -0.00003 -0.00003 2.05979 A30 2.07199 0.00000 -0.00000 0.00002 0.00002 2.07201 A31 2.13929 -0.00001 -0.00004 -0.00001 -0.00006 2.13923 A32 2.07043 0.00000 0.00004 0.00000 0.00004 2.07048 A33 2.06356 -0.00000 0.00001 -0.00001 0.00000 2.06356 A34 2.08993 0.00000 -0.00000 0.00002 0.00002 2.08994 A35 2.12860 -0.00000 -0.00001 -0.00001 -0.00002 2.12858 A36 2.08158 0.00000 0.00001 0.00001 0.00002 2.08160 A37 2.05899 -0.00000 -0.00002 -0.00002 -0.00004 2.05895 A38 2.14138 0.00000 0.00001 0.00001 0.00002 2.14140 A39 2.06681 -0.00000 -0.00001 -0.00003 -0.00005 2.06676 A40 2.04371 -0.00001 -0.00001 -0.00003 -0.00004 2.04367 A41 2.08522 0.00000 -0.00000 0.00000 -0.00000 2.08522 A42 2.15366 0.00000 0.00001 0.00003 0.00005 2.15371 A43 2.22806 0.00000 0.00001 -0.00000 0.00001 2.22807 A44 2.04214 -0.00000 -0.00004 0.00001 -0.00003 2.04211 A45 2.01297 -0.00000 0.00002 -0.00001 0.00002 2.01298 A46 1.96800 0.00000 -0.00001 0.00000 -0.00001 1.96799 A47 2.19032 0.00000 -0.00002 0.00000 -0.00002 2.19030 A48 2.12355 -0.00000 0.00003 0.00000 0.00003 2.12358 A49 1.95034 0.00000 0.00000 0.00002 0.00002 1.95036 A50 2.09883 -0.00000 -0.00002 -0.00001 -0.00004 2.09879 A51 2.23400 -0.00000 0.00002 -0.00001 0.00001 2.23401 A52 1.99491 -0.00000 -0.00000 -0.00002 -0.00003 1.99489 A53 2.10048 -0.00000 -0.00001 -0.00000 -0.00001 2.10047 A54 2.18775 0.00001 0.00001 0.00002 0.00004 2.18779 A55 2.12210 -0.00000 0.00002 -0.00000 0.00002 2.12212 A56 2.07963 -0.00000 -0.00001 -0.00000 -0.00001 2.07962 A57 2.08145 0.00000 -0.00001 0.00000 -0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10972 0.00000 0.00001 0.00001 0.00002 2.10974 A60 2.06904 -0.00000 -0.00001 -0.00001 -0.00002 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09926 -0.00000 -0.00000 -0.00001 -0.00001 2.09925 A63 2.09496 0.00000 0.00000 0.00001 0.00001 2.09497 A64 2.09794 0.00000 -0.00000 0.00001 0.00001 2.09794 A65 2.09197 -0.00000 -0.00001 -0.00000 -0.00001 2.09196 A66 2.09328 -0.00000 0.00001 -0.00001 0.00000 2.09329 A67 2.08804 -0.00000 -0.00000 -0.00001 -0.00001 2.08803 A68 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A69 2.10075 0.00000 0.00000 -0.00000 0.00000 2.10075 A70 2.10555 0.00000 0.00001 0.00000 0.00001 2.10556 A71 2.07953 0.00000 -0.00001 0.00001 0.00000 2.07953 A72 2.09810 -0.00000 0.00000 -0.00001 -0.00001 2.09809 A73 3.14182 -0.00000 -0.00000 -0.00000 -0.00001 3.14181 A74 3.14126 0.00000 -0.00003 0.00004 0.00001 3.14127 D1 -0.00606 -0.00000 0.00003 -0.00017 -0.00014 -0.00620 D2 3.08080 -0.00000 -0.00005 -0.00004 -0.00009 3.08071 D3 0.00153 0.00000 -0.00002 0.00018 0.00016 0.00170 D4 3.13732 0.00000 0.00011 0.00001 0.00012 3.13744 D5 -2.86390 -0.00000 -0.00031 0.00013 -0.00018 -2.86408 D6 -0.75969 -0.00000 -0.00027 0.00014 -0.00014 -0.75982 D7 1.31332 0.00000 -0.00041 0.00023 -0.00018 1.31314 D8 0.00221 -0.00000 0.00003 -0.00017 -0.00014 0.00207 D9 3.13615 -0.00000 0.00001 -0.00002 -0.00001 3.13614 D10 -0.00508 0.00000 -0.00002 0.00015 0.00013 -0.00495 D11 3.13801 0.00000 -0.00001 0.00004 0.00003 3.13805 D12 -0.00464 -0.00000 0.00002 -0.00002 0.00001 -0.00464 D13 -3.10797 -0.00000 -0.00004 0.00001 -0.00003 -3.10800 D14 0.00149 0.00000 -0.00004 0.00012 0.00008 0.00157 D15 -3.13260 -0.00000 -0.00001 -0.00003 -0.00004 -3.13264 D16 0.00645 -0.00000 -0.00001 -0.00009 -0.00009 0.00636 D17 -3.13656 0.00000 -0.00001 0.00001 -0.00000 -3.13657 D18 3.10581 -0.00000 0.00007 -0.00012 -0.00005 3.10576 D19 -0.03721 0.00000 0.00006 -0.00001 0.00004 -0.03717 D20 1.78192 -0.00000 -0.00001 -0.00005 -0.00006 1.78186 D21 -0.33327 -0.00000 -0.00002 -0.00009 -0.00011 -0.33338 D22 -2.41263 -0.00000 -0.00003 -0.00006 -0.00009 -2.41272 D23 -1.31327 0.00000 -0.00008 -0.00002 -0.00011 -1.31338 D24 2.85473 -0.00000 -0.00010 -0.00005 -0.00016 2.85457 D25 0.77536 0.00000 -0.00011 -0.00003 -0.00014 0.77523 D26 0.00906 0.00000 -0.00003 0.00011 0.00008 0.00914 D27 -3.08018 -0.00000 0.00005 -0.00001 0.00003 -3.08014 D28 -0.00800 0.00000 0.00002 0.00002 0.00004 -0.00795 D29 -3.14028 -0.00000 -0.00001 -0.00003 -0.00004 -3.14032 D30 1.14855 -0.00000 -0.00002 -0.00009 -0.00010 1.14845 D31 -0.97064 0.00000 -0.00002 -0.00009 -0.00010 -0.97074 D32 -3.01470 -0.00000 0.00003 -0.00018 -0.00015 -3.01486 D33 -3.04482 -0.00000 -0.00001 -0.00007 -0.00008 -3.04490 D34 1.11917 0.00000 -0.00000 -0.00007 -0.00007 1.11910 D35 -0.92489 -0.00000 0.00004 -0.00016 -0.00012 -0.92502 D36 -0.95407 -0.00000 -0.00002 -0.00007 -0.00009 -0.95416 D37 -3.07326 0.00000 -0.00002 -0.00007 -0.00009 -3.07335 D38 1.16586 -0.00000 0.00003 -0.00017 -0.00014 1.16572 D39 -0.04165 0.00000 0.00014 -0.00007 0.00007 -0.04158 D40 -3.12739 0.00000 0.00015 -0.00010 0.00005 -3.12735 D41 2.00529 0.00000 0.00013 -0.00009 0.00004 2.00534 D42 -1.08045 -0.00000 0.00014 -0.00012 0.00002 -1.08043 D43 -2.17927 -0.00000 0.00020 -0.00008 0.00012 -2.17915 D44 1.01817 -0.00000 0.00021 -0.00012 0.00010 1.01827 D45 0.09966 0.00000 0.00007 0.00008 0.00015 0.09981 D46 -3.03450 0.00000 0.00010 0.00004 0.00014 -3.03436 D47 -1.94821 0.00000 0.00004 0.00017 0.00021 -1.94800 D48 1.20081 0.00000 0.00007 0.00013 0.00020 1.20101 D49 2.23731 0.00000 -0.00001 0.00013 0.00011 2.23743 D50 -0.89685 0.00000 0.00002 0.00009 0.00011 -0.89674 D51 -3.10963 -0.00000 0.00006 -0.00009 -0.00003 -3.10966 D52 -0.02722 0.00000 0.00006 -0.00000 0.00006 -0.02716 D53 -0.02170 -0.00000 0.00005 -0.00006 -0.00001 -0.02171 D54 3.06071 0.00000 0.00005 0.00003 0.00008 3.06079 D55 0.05291 -0.00000 -0.00007 0.00006 -0.00000 0.05290 D56 -3.12606 0.00000 -0.00008 0.00016 0.00009 -3.12597 D57 -3.03385 -0.00000 -0.00005 0.00003 -0.00003 -3.03388 D58 0.07036 0.00000 -0.00007 0.00013 0.00006 0.07043 D59 3.13793 -0.00000 0.00004 -0.00003 0.00000 3.13793 D60 -0.05415 -0.00000 -0.00002 -0.00003 -0.00005 -0.05419 D61 0.05316 -0.00000 0.00004 -0.00012 -0.00008 0.05308 D62 -3.13892 -0.00000 -0.00002 -0.00011 -0.00013 -3.13905 D63 -3.10812 0.00000 -0.00004 0.00006 0.00001 -3.10811 D64 0.08535 0.00000 -0.00003 0.00004 0.00002 0.08537 D65 0.08470 0.00000 0.00001 0.00005 0.00006 0.08477 D66 -3.00501 0.00000 0.00003 0.00004 0.00007 -3.00495 D67 -0.03662 0.00000 -0.00003 0.00001 -0.00002 -0.03664 D68 3.05052 0.00000 -0.00005 0.00003 -0.00002 3.05050 D69 3.06274 0.00000 0.00004 -0.00000 0.00004 3.06278 D70 -0.04064 -0.00000 0.00006 -0.00010 -0.00005 -0.04069 D71 0.08322 -0.00000 0.00021 -0.00024 -0.00003 0.08319 D72 -3.11769 -0.00000 0.00012 -0.00009 0.00003 -3.11766 D73 -3.06570 -0.00000 0.00018 -0.00020 -0.00002 -3.06572 D74 0.01658 -0.00000 0.00009 -0.00006 0.00003 0.01662 D75 0.00330 -0.00000 0.00000 -0.00016 -0.00016 0.00314 D76 3.13504 -0.00000 0.00003 -0.00010 -0.00007 3.13497 D77 -3.13193 0.00000 -0.00013 0.00002 -0.00011 -3.13204 D78 -0.00018 0.00000 -0.00010 0.00008 -0.00003 -0.00021 D79 -3.09146 -0.00000 -0.00097 -0.00003 -0.00101 -3.09246 D80 0.05092 -0.00000 -0.00095 -0.00003 -0.00099 0.04993 D81 0.06054 -0.00000 -0.00101 -0.00009 -0.00110 0.05944 D82 -3.08027 -0.00000 -0.00098 -0.00009 -0.00108 -3.08135 D83 -3.13858 -0.00000 -0.00000 -0.00001 -0.00001 -3.13859 D84 0.00738 -0.00000 -0.00007 -0.00002 -0.00009 0.00729 D85 0.00223 -0.00000 -0.00002 -0.00001 -0.00003 0.00220 D86 -3.13499 -0.00000 -0.00009 -0.00002 -0.00011 -3.13510 D87 3.13884 0.00000 0.00000 0.00001 0.00001 3.13885 D88 -0.00151 0.00000 -0.00001 0.00001 0.00000 -0.00151 D89 -0.00199 0.00000 0.00002 0.00001 0.00003 -0.00196 D90 3.14084 0.00000 0.00002 0.00001 0.00002 3.14087 D91 -0.00073 0.00000 0.00001 0.00000 0.00001 -0.00072 D92 -3.14102 -0.00000 -0.00002 0.00000 -0.00002 -3.14104 D93 3.13659 0.00000 0.00008 0.00001 0.00009 3.13668 D94 -0.00370 0.00000 0.00005 0.00001 0.00006 -0.00364 D95 -0.00102 0.00000 0.00001 0.00001 0.00001 -0.00101 D96 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13927 0.00000 0.00003 0.00000 0.00004 3.13930 D98 -0.00202 -0.00000 0.00002 -0.00000 0.00002 -0.00200 D99 0.00126 -0.00000 -0.00001 -0.00000 -0.00001 0.00125 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00026 0.00000 0.00001 0.00001 0.00001 0.00027 D103 0.00026 -0.00000 -0.00001 -0.00000 -0.00001 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14063 -0.00000 -0.00002 -0.00001 -0.00002 -3.14065 D106 -0.00030 -0.00000 -0.00001 -0.00001 -0.00001 -0.00031 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002963 0.000006 NO RMS Displacement 0.000521 0.000004 NO Predicted change in Energy=-1.175322D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200846 5.357060 7.722618 2 9 0 -0.351631 7.417847 1.472638 3 9 0 2.954060 10.149467 4.813767 4 8 0 2.731319 5.925455 5.047849 5 1 0 1.786689 5.732306 4.980470 6 7 0 5.157445 6.088476 1.630487 7 7 0 4.906000 8.150217 2.524528 8 7 0 4.746315 7.199206 3.470012 9 7 0 1.883512 7.727627 8.746203 10 7 0 -0.106927 9.147295 15.941673 11 6 0 5.151008 7.433891 1.443301 12 6 0 4.894599 5.980109 2.919605 13 6 0 4.415400 7.548901 4.827545 14 6 0 2.915864 7.316911 5.135272 15 6 0 2.014917 8.094461 4.123987 16 6 0 1.193543 7.391098 3.237695 17 6 0 0.432937 8.105451 2.324734 18 6 0 0.416206 9.501035 2.308672 19 6 0 1.256522 10.198411 3.161551 20 6 0 2.046049 9.486243 4.024844 21 6 0 2.564399 7.842023 6.471081 22 6 0 2.207103 7.121606 7.593459 23 6 0 1.769005 5.504615 9.340482 24 6 0 1.643134 6.851187 9.725409 25 6 0 1.270396 7.321010 11.068122 26 6 0 1.069349 6.427891 12.128487 27 6 0 0.715042 6.893421 13.384545 28 6 0 0.557503 8.269191 13.595548 29 6 0 0.758261 9.171660 12.542090 30 6 0 1.111810 8.695777 11.290918 31 6 0 0.191147 8.753456 14.889817 32 1 0 5.338359 7.900734 0.485591 33 1 0 4.804072 5.067459 3.490524 34 1 0 1.168150 6.308354 3.200207 35 1 0 -0.300527 9.996327 1.653069 36 1 0 2.578881 8.920050 6.596289 37 1 0 1.618001 4.621599 9.947019 38 1 0 1.190835 5.359616 11.987024 39 1 0 0.561120 6.197873 14.202016 40 1 0 0.635915 10.236180 12.709261 41 1 0 1.268498 9.385405 10.469223 42 1 0 4.669376 8.597090 4.969517 43 1 0 5.000502 6.932008 5.513849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.058629 0.000000 3 F 5.656493 5.436220 0.000000 4 O 2.785474 4.951157 4.236353 0.000000 5 H 2.798520 4.440535 4.571855 0.966526 0.000000 6 N 6.811058 5.669397 5.610689 4.194165 4.765630 7 N 6.491512 5.411610 3.612157 4.005740 4.648445 8 N 5.287493 5.479632 3.704308 2.858710 3.632171 9 N 2.601540 7.615548 4.740826 4.200526 4.262795 10 N 9.340479 14.574082 11.584658 11.709453 11.635975 11 C 7.241997 5.502740 4.853965 4.595981 5.169681 12 C 5.541970 5.628831 4.973639 3.035159 3.737335 13 C 4.253218 5.830708 2.983060 2.349519 3.198988 14 C 3.323647 4.909338 2.850999 1.406361 1.951915 15 C 4.525271 3.617735 2.362380 2.464009 2.522979 16 C 5.026580 2.345997 3.632083 2.790972 2.478039 17 C 6.310017 1.347002 4.090153 4.177356 3.810170 18 C 7.047573 2.372382 3.624455 5.064347 4.818718 19 C 6.718167 3.629066 2.369356 4.898092 4.851354 20 C 5.545056 4.067049 1.373590 3.767672 3.882336 21 C 2.805986 5.802378 2.867547 2.393050 2.697714 22 C 1.769277 6.640733 4.177628 2.861068 2.989082 23 C 1.680994 8.370217 6.593190 4.419259 4.365989 24 C 2.560201 8.509314 6.059820 4.890879 4.877187 25 C 3.989390 9.732095 7.067663 6.350241 6.312690 26 C 4.673183 10.795662 8.420653 7.290406 7.217518 27 C 6.051894 11.971063 9.437864 8.631502 8.551321 28 C 6.758135 12.186725 9.295085 9.125883 9.064561 29 C 6.313440 11.262348 8.093492 8.402050 8.370479 30 C 5.006574 10.008665 6.889164 7.019501 7.004240 31 C 8.181878 13.494413 10.540841 10.550564 10.481807 32 H 8.287873 5.795121 5.429069 5.613607 6.125388 33 H 4.977075 6.014771 5.567794 2.730883 3.430242 34 H 4.735359 2.554448 4.532902 2.450284 1.970726 35 H 8.038600 2.585290 4.539361 6.106441 5.797408 36 H 3.755852 6.090674 2.197637 3.374685 3.660621 37 H 2.414243 9.138578 7.661114 5.190509 5.092027 38 H 4.382383 10.824409 8.803820 7.130597 7.041714 39 H 6.736339 12.820239 10.463292 9.411841 9.314273 40 H 7.149924 11.626691 8.229225 9.037162 9.019056 41 H 4.963937 9.350649 5.950554 6.595634 6.613627 42 H 4.916401 6.231315 2.318715 3.301490 4.064110 43 H 3.898358 6.724042 3.876865 2.525766 3.471652 6 7 8 9 10 6 N 0.000000 7 N 2.261264 0.000000 8 N 2.187830 1.350504 0.000000 9 N 8.002428 6.929881 6.026032 0.000000 10 N 15.552493 14.357694 13.523733 7.599480 0.000000 11 C 1.358390 1.319927 2.080003 8.005947 15.517230 12 C 1.320097 2.205807 1.345783 6.787467 14.304565 13 C 3.592304 2.430258 1.440378 4.668863 12.104964 14 C 4.337886 3.386889 2.477398 3.777997 11.369515 15 C 4.485198 3.304502 2.947830 4.638611 12.052733 16 C 4.471292 3.855801 3.565527 5.561742 12.890560 17 C 5.183738 4.477746 4.553919 6.594102 13.667404 18 C 5.880888 4.693565 5.039541 6.836649 13.647620 19 C 5.869661 4.233152 4.611837 6.138911 12.895556 20 C 5.192163 3.495030 3.581874 5.040870 12.114495 21 C 5.764561 4.599278 3.765686 2.377577 9.926320 22 C 6.732674 5.834050 4.843185 1.341936 8.896676 23 C 8.441945 7.955952 6.796943 2.303923 7.769425 24 C 8.857758 8.011645 6.991484 1.335955 6.853960 25 C 10.280916 9.321920 8.356323 2.435684 5.383664 26 C 11.271012 10.484384 9.438443 3.713761 4.828993 27 C 12.591297 11.708271 10.707130 4.855455 3.506350 28 C 13.002987 11.895001 11.009882 5.056456 2.591686 29 C 12.162315 10.890299 10.104343 4.214283 3.508035 30 C 10.793011 9.567815 8.753052 2.829914 4.828946 31 C 14.407501 13.247419 12.392628 6.454489 1.162049 32 H 2.151232 2.099153 3.122407 8.955649 16.434584 33 H 2.151066 3.232172 2.132628 6.574825 13.992644 34 H 4.292649 4.221436 3.697253 5.769242 13.116035 35 H 6.712769 5.592448 6.049445 7.760771 14.315116 36 H 6.271043 4.752615 4.175246 2.554905 9.726326 37 H 9.156642 8.851862 7.640814 3.340639 7.706697 38 H 11.114093 10.541761 9.410899 4.073106 5.627606 39 H 13.385870 12.611635 11.562631 5.818485 3.488809 40 H 12.664395 11.238934 10.558519 4.853367 3.490841 41 H 10.203769 8.824697 8.115642 2.468860 5.647673 42 H 4.204816 2.496729 2.051467 4.772878 11.979316 43 H 3.977018 3.229396 2.076843 4.560345 11.820865 11 12 13 14 15 11 C 0.000000 12 C 2.087750 0.000000 13 C 3.465177 2.516143 0.000000 14 C 4.317430 3.257547 1.548264 0.000000 15 C 4.178217 3.770091 2.560263 1.561725 0.000000 16 C 4.345482 3.973649 3.596232 2.563727 1.398174 17 C 4.846453 4.977688 4.736435 3.832212 2.395850 18 C 5.238350 5.729413 5.113619 4.359857 2.798160 19 C 5.075625 5.575681 4.446790 3.866786 2.434759 20 C 4.529602 4.650674 3.164087 2.587591 1.395656 21 C 5.668836 4.637838 2.492657 1.477720 2.423738 22 C 6.825580 5.510949 3.565030 2.565769 3.608409 23 C 8.804858 7.157031 5.616860 4.720540 5.829202 24 C 9.013215 7.592745 5.671097 4.786032 5.749772 25 C 10.378299 9.018381 6.991980 6.156809 7.026631 26 C 11.482386 9.981811 8.109037 7.287320 8.230648 27 C 12.750028 11.305653 9.345831 8.548302 9.428155 28 C 13.018262 11.748449 9.606252 8.834307 9.584626 29 C 12.062304 10.949315 8.690352 7.934500 8.579277 30 C 10.718350 9.579312 7.348756 6.561086 7.248591 31 C 14.392717 13.156744 10.979281 10.229316 10.939082 32 H 1.081781 3.132115 4.452887 5.275307 4.931605 33 H 3.148252 1.080312 2.845390 3.366090 4.164541 34 H 4.496300 3.751388 3.838205 2.795742 2.181871 35 H 6.027380 6.687560 6.189277 5.445198 3.883788 36 H 5.947923 5.246313 2.895048 2.195035 2.666820 37 H 9.628310 7.871861 6.527140 5.665869 6.791614 38 H 11.452322 9.814324 8.151621 7.331659 8.365753 39 H 13.615419 12.087980 10.225530 9.434136 10.357472 40 H 12.456354 11.492950 9.144803 8.431228 8.955196 41 H 10.017463 9.041094 6.715971 5.953445 6.518105 42 H 3.744223 3.331885 1.087824 2.177415 2.830850 43 H 4.104132 2.765398 1.092664 2.153412 3.492381 16 17 18 19 20 16 C 0.000000 17 C 1.386477 0.000000 18 C 2.432935 1.395777 0.000000 19 C 2.809052 2.399799 1.385593 0.000000 20 C 2.394996 2.720127 2.366824 1.369602 0.000000 21 C 3.540815 4.669553 4.969175 4.268032 2.992695 22 C 4.480247 5.645802 6.066133 5.478334 4.283977 23 C 6.413578 7.600668 8.200475 7.776474 6.647264 24 C 6.525648 7.603141 7.970887 7.378185 6.293036 25 C 7.831118 8.818363 9.066979 8.413887 7.409294 26 C 8.943678 9.966584 10.310168 9.729224 8.716449 27 C 10.170310 11.129601 11.382614 10.757591 9.802974 28 C 10.414448 11.272692 11.354778 10.633853 9.761934 29 C 9.483229 10.277986 10.244429 9.449709 8.619793 30 C 8.158631 9.011204 9.045056 8.268341 7.368410 31 C 11.774242 12.584105 12.605346 11.864871 11.046505 32 H 5.001330 5.242854 5.487457 5.394578 5.087186 33 H 4.301063 5.449338 6.348759 6.246600 5.236206 34 H 1.083690 2.129917 3.399039 3.891253 3.398487 35 H 3.395659 2.136473 1.090337 2.177328 3.375192 36 H 3.941701 4.849209 4.837186 3.896186 2.686412 37 H 7.270855 8.464091 9.143170 8.790568 7.675946 38 H 8.982076 10.073424 10.555657 10.065149 9.008704 39 H 11.047176 12.030175 12.344371 11.763493 10.797834 40 H 9.905353 10.602812 10.428852 9.567934 8.830061 41 H 7.501858 8.286685 8.205751 7.352768 6.491900 42 H 4.066330 5.018367 5.097712 4.180974 2.926576 43 H 4.459212 5.692984 6.155390 5.497279 4.179718 21 22 23 24 25 21 C 0.000000 22 C 1.380722 0.000000 23 C 3.785444 2.420471 0.000000 24 C 3.524363 2.221801 1.406154 0.000000 25 C 4.804028 3.604229 2.555904 1.470559 0.000000 26 C 6.020065 4.726754 3.019094 2.506629 1.400877 27 C 7.219137 5.984563 4.403869 3.775236 2.420137 28 C 7.414050 6.329551 5.216916 4.262312 2.791979 29 C 6.472033 5.548947 4.971833 3.755168 2.420696 30 C 5.105852 4.165199 3.797318 2.477021 1.401703 31 C 8.794211 7.743634 6.621158 5.691925 4.221615 32 H 6.597303 7.805997 9.843311 10.006522 11.352285 33 H 4.647372 5.272366 6.604903 7.214361 8.659408 34 H 3.873019 4.587098 6.221736 6.564948 7.933475 35 H 6.005170 7.059778 9.140829 8.878761 9.913039 36 H 1.085370 2.089729 4.455524 3.866163 4.926089 37 H 4.832075 3.483723 1.081854 2.240715 2.943556 38 H 6.202793 4.841572 2.712838 2.746681 2.167435 39 H 8.153754 6.872814 5.057085 4.651621 3.403792 40 H 6.954561 6.191982 5.917793 4.623423 3.405014 41 H 4.477334 3.778331 4.072481 2.667559 2.149514 42 H 2.693650 3.889076 6.089408 5.901257 7.097495 43 H 2.771104 3.487664 5.207988 5.386622 6.701863 26 27 28 29 30 26 C 0.000000 27 C 1.385617 0.000000 28 C 2.409283 1.400745 0.000000 29 C 2.792152 2.429398 1.401616 0.000000 30 C 2.417981 2.790912 2.408434 1.384519 0.000000 31 C 3.715433 2.449499 1.429637 2.451192 3.715243 32 H 12.488024 13.739460 13.959346 12.959619 11.629742 33 H 9.508592 10.860292 11.419105 10.730512 9.361817 34 H 8.929627 10.211188 10.596268 9.779433 8.435791 35 H 11.150994 12.177312 12.097191 10.971412 9.827220 36 H 6.252580 7.325404 7.314316 6.223385 4.923631 37 H 2.884876 4.218186 5.267006 5.308164 4.319863 38 H 1.084426 2.128849 3.384389 3.876454 3.408926 39 H 2.147261 1.084314 2.158281 3.411397 3.875213 40 H 3.876626 3.411204 2.158865 1.084489 2.147328 41 H 3.397015 3.874971 3.394902 2.145415 1.084122 42 H 8.301594 9.452615 9.561560 8.542295 7.254386 43 H 7.711130 8.961836 9.318914 8.509337 7.183824 31 32 33 34 35 31 C 0.000000 32 H 15.320009 0.000000 33 H 12.837817 4.164437 0.000000 34 H 11.982490 5.224506 3.852796 0.000000 35 H 13.304059 6.127932 7.329865 4.260492 0.000000 36 H 8.632013 6.781913 5.425837 4.510487 5.821064 37 H 6.598440 10.682341 7.213610 6.969002 10.067674 38 H 4.576433 12.487681 9.237496 8.837917 11.424267 39 H 2.672257 14.624024 11.576551 11.019097 13.139511 40 H 2.674157 13.303586 11.361088 10.302097 11.098371 41 H 4.593659 10.883057 8.935725 7.894106 8.975502 42 H 10.885373 4.586725 3.829342 4.541735 6.136499 43 H 10.693753 5.131857 2.758436 4.519824 7.238548 36 37 38 39 40 36 H 0.000000 37 H 5.534200 0.000000 38 H 6.607827 2.211054 0.000000 39 H 8.326386 4.659038 2.450593 0.000000 40 H 6.547958 6.333877 4.960891 4.306023 0.000000 41 H 4.115007 4.805070 4.303107 4.959283 2.478256 42 H 2.668493 7.063353 8.475074 10.386195 8.880262 43 H 3.314850 6.035918 7.673850 9.784238 9.041080 41 42 43 41 H 0.000000 42 H 6.514152 0.000000 43 H 6.671037 1.782818 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 0.0585133 0.0553918 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 2805.6530981279 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000598 -0.000309 0.000140 Rot= 1.000000 0.000005 -0.000002 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2614 2481. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3261 364. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291548 A.U. after 7 cycles NFock= 7 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 0.000004619 0.000003692 0.000004681 2 9 -0.000002509 -0.000002225 -0.000003917 3 9 -0.000005215 -0.000006491 -0.000005229 4 8 0.000007472 0.000002031 -0.000001960 5 1 -0.000007627 0.000000615 0.000000063 6 7 0.000010731 0.000002701 -0.000004776 7 7 0.000000099 -0.000001115 -0.000001716 8 7 0.000006131 -0.000001057 -0.000004860 9 7 0.000002250 0.000003336 0.000004921 10 7 0.000004934 -0.000000694 -0.000003491 11 6 -0.000011612 0.000000067 -0.000002186 12 6 -0.000012213 0.000001852 0.000008739 13 6 -0.000000800 -0.000001260 0.000004786 14 6 -0.000022099 0.000000770 0.000000541 15 6 0.000010241 -0.000006810 0.000001340 16 6 0.000000954 -0.000001076 -0.000001211 17 6 -0.000002251 0.000013070 0.000006152 18 6 -0.000002534 -0.000012304 -0.000003897 19 6 -0.000006709 0.000000067 -0.000003078 20 6 0.000010967 0.000005573 0.000010933 21 6 0.000005557 -0.000000949 -0.000005588 22 6 0.000000297 -0.000006743 -0.000001898 23 6 -0.000002427 -0.000005370 -0.000006960 24 6 0.000000312 0.000006852 0.000008068 25 6 0.000003286 0.000003838 -0.000003611 26 6 0.000001579 0.000002121 -0.000001771 27 6 0.000001811 0.000005836 -0.000000417 28 6 0.000004676 -0.000003138 -0.000005397 29 6 0.000000728 -0.000001365 0.000004516 30 6 0.000002581 -0.000004697 -0.000003231 31 6 -0.000002769 0.000004840 0.000009570 32 1 -0.000000674 -0.000000962 -0.000002377 33 1 -0.000001282 -0.000002002 -0.000000397 34 1 -0.000002671 -0.000001554 -0.000000577 35 1 -0.000002716 0.000001186 0.000000151 36 1 -0.000002599 0.000001524 0.000002455 37 1 0.000000181 -0.000001233 0.000001091 38 1 0.000001350 -0.000001821 -0.000000494 39 1 0.000002043 -0.000000044 0.000001560 40 1 0.000001452 0.000001212 0.000000581 41 1 0.000000989 0.000001298 -0.000000342 42 1 0.000000343 0.000002427 -0.000000021 43 1 0.000003124 -0.000001998 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022099 RMS 0.000004879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010187 RMS 0.000002554 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= -7.21D-09 DEPred=-1.18D-08 R= 6.13D-01 Trust test= 6.13D-01 RLast= 2.27D-03 DXMaxT set to 1.40D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00047 0.00283 0.00469 0.00794 0.01131 Eigenvalues --- 0.01203 0.01502 0.01553 0.01732 0.01795 Eigenvalues --- 0.01818 0.01892 0.02035 0.02057 0.02074 Eigenvalues --- 0.02077 0.02137 0.02140 0.02143 0.02179 Eigenvalues --- 0.02181 0.02192 0.02209 0.02215 0.02264 Eigenvalues --- 0.02304 0.02325 0.02412 0.02463 0.02487 Eigenvalues --- 0.02535 0.02714 0.03788 0.04079 0.04684 Eigenvalues --- 0.05513 0.06302 0.06581 0.06810 0.07501 Eigenvalues --- 0.08212 0.08491 0.09407 0.11685 0.12946 Eigenvalues --- 0.15419 0.15862 0.15903 0.15983 0.16000 Eigenvalues --- 0.16004 0.16006 0.16009 0.16062 0.16073 Eigenvalues --- 0.16439 0.17989 0.19957 0.21861 0.22045 Eigenvalues --- 0.22374 0.23015 0.23604 0.23714 0.23798 Eigenvalues --- 0.23881 0.23986 0.24342 0.24890 0.24962 Eigenvalues --- 0.25034 0.25125 0.25319 0.25869 0.26774 Eigenvalues --- 0.27657 0.28392 0.32039 0.32764 0.34392 Eigenvalues --- 0.34504 0.34829 0.34971 0.35233 0.35324 Eigenvalues --- 0.35369 0.35409 0.35445 0.35526 0.35770 Eigenvalues --- 0.35836 0.35896 0.36417 0.37424 0.39887 Eigenvalues --- 0.40027 0.41202 0.41540 0.41830 0.42474 Eigenvalues --- 0.43209 0.44570 0.45378 0.45683 0.46497 Eigenvalues --- 0.46684 0.46860 0.47257 0.47437 0.48911 Eigenvalues --- 0.49336 0.50609 0.51726 0.52359 0.53540 Eigenvalues --- 0.53905 0.54526 0.55496 0.56774 0.57646 Eigenvalues --- 0.59946 0.65191 1.27332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.90261138D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73676 0.43167 -0.10465 -0.06378 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020541 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34345 -0.00000 0.00001 -0.00002 -0.00000 3.34344 R2 3.17662 -0.00000 0.00000 -0.00002 -0.00002 3.17660 R3 2.54546 0.00000 -0.00000 0.00001 0.00001 2.54547 R4 2.59571 -0.00001 0.00001 -0.00002 -0.00001 2.59570 R5 1.82647 0.00001 -0.00000 0.00000 0.00000 1.82647 R6 2.65764 -0.00000 0.00000 0.00001 0.00001 2.65765 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56699 R8 2.49462 0.00001 -0.00000 0.00001 0.00001 2.49463 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49430 -0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54316 -0.00000 0.00000 -0.00001 -0.00001 2.54315 R12 2.72192 0.00000 -0.00000 0.00001 0.00001 2.72193 R13 2.53589 0.00000 -0.00000 0.00001 0.00000 2.53590 R14 2.52459 -0.00000 0.00000 -0.00000 -0.00000 2.52459 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 -0.00000 0.00000 0.00000 2.04427 R17 2.04149 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92580 0.00000 -0.00001 0.00002 0.00001 2.92581 R19 2.05569 0.00000 -0.00000 0.00001 0.00000 2.05569 R20 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95123 -0.00001 0.00000 -0.00004 -0.00004 2.95120 R22 2.79249 -0.00000 0.00001 -0.00001 -0.00000 2.79248 R23 2.64217 0.00000 -0.00000 0.00000 -0.00000 2.64216 R24 2.63741 -0.00000 -0.00000 0.00001 0.00001 2.63741 R25 2.62006 0.00000 -0.00000 0.00001 0.00001 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63764 -0.00001 0.00001 -0.00002 -0.00001 2.63762 R28 2.61839 0.00000 -0.00000 0.00001 0.00001 2.61840 R29 2.06044 0.00000 -0.00000 0.00000 0.00000 2.06044 R30 2.58817 0.00001 -0.00001 0.00001 0.00001 2.58818 R31 2.60919 0.00000 0.00000 -0.00001 -0.00001 2.60918 R32 2.05105 0.00000 -0.00000 0.00000 0.00000 2.05105 R33 2.65725 0.00001 -0.00001 0.00002 0.00001 2.65726 R34 2.04441 0.00000 -0.00000 0.00000 0.00000 2.04441 R35 2.77895 -0.00001 0.00000 -0.00001 -0.00001 2.77894 R36 2.64727 -0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00001 -0.00001 2.64883 R38 2.61844 0.00000 -0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00001 -0.00000 2.64702 R41 2.04906 0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70162 0.00001 -0.00000 0.00001 0.00001 2.70163 R44 2.61636 0.00000 -0.00000 0.00001 0.00000 2.61637 R45 2.04939 0.00000 -0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04870 A1 1.55442 0.00000 -0.00000 0.00000 0.00000 1.55442 A2 1.90742 -0.00000 0.00000 -0.00002 -0.00002 1.90741 A3 1.78741 0.00000 0.00000 -0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00001 1.78572 A5 1.91616 0.00000 -0.00000 0.00000 0.00000 1.91616 A6 2.11301 0.00000 -0.00000 0.00001 0.00001 2.11302 A7 2.25326 -0.00000 0.00001 -0.00002 -0.00001 2.25325 A8 1.95708 -0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 -0.00000 -0.00000 -0.00001 2.01032 A10 2.15149 -0.00000 0.00000 -0.00001 -0.00000 2.15149 A11 2.12134 0.00000 -0.00000 0.00001 0.00001 2.12135 A12 1.92513 -0.00000 -0.00000 -0.00000 -0.00000 1.92513 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14112 0.00000 -0.00000 -0.00000 -0.00000 2.14112 A15 1.95353 -0.00000 0.00000 -0.00001 -0.00000 1.95353 A16 1.87895 0.00000 -0.00000 -0.00001 -0.00001 1.87894 A17 1.90910 -0.00000 0.00001 -0.00001 0.00000 1.90910 A18 1.92257 -0.00000 -0.00001 0.00000 -0.00000 1.92257 A19 1.88514 0.00000 -0.00000 0.00002 0.00002 1.88516 A20 1.91454 -0.00000 0.00000 -0.00001 -0.00001 1.91453 A21 1.83691 0.00000 -0.00001 0.00001 0.00000 1.83692 A22 1.95697 -0.00000 -0.00000 0.00000 -0.00000 1.95697 A23 1.95689 0.00000 0.00000 -0.00001 -0.00001 1.95688 A24 1.93417 -0.00000 0.00000 -0.00002 -0.00002 1.93415 A25 1.93562 -0.00001 0.00001 -0.00006 -0.00005 1.93557 A26 1.84546 0.00001 -0.00001 0.00007 0.00007 1.84553 A27 2.09314 0.00000 -0.00000 0.00002 0.00001 2.09315 A28 2.12896 -0.00000 -0.00000 -0.00000 -0.00000 2.12896 A29 2.05979 -0.00000 0.00000 -0.00001 -0.00001 2.05978 A30 2.07201 0.00000 -0.00000 0.00001 0.00001 2.07201 A31 2.13923 0.00000 -0.00001 0.00001 -0.00000 2.13923 A32 2.07048 -0.00000 0.00001 -0.00002 -0.00000 2.07048 A33 2.06356 -0.00000 0.00000 -0.00001 -0.00000 2.06356 A34 2.08994 -0.00000 -0.00000 0.00000 0.00000 2.08995 A35 2.12858 0.00000 -0.00000 0.00000 0.00000 2.12859 A36 2.08160 -0.00000 0.00000 -0.00000 -0.00000 2.08160 A37 2.05895 0.00000 -0.00000 0.00000 -0.00000 2.05895 A38 2.14140 -0.00000 0.00000 -0.00000 0.00000 2.14140 A39 2.06676 0.00000 -0.00000 -0.00000 -0.00000 2.06676 A40 2.04367 -0.00000 -0.00000 -0.00001 -0.00001 2.04366 A41 2.08522 0.00000 -0.00000 0.00001 0.00001 2.08522 A42 2.15371 -0.00000 0.00000 0.00000 0.00000 2.15371 A43 2.22807 0.00001 0.00000 0.00000 0.00001 2.22808 A44 2.04211 0.00000 -0.00001 0.00002 0.00001 2.04212 A45 2.01298 -0.00001 0.00001 -0.00002 -0.00001 2.01297 A46 1.96799 0.00000 -0.00000 0.00001 0.00000 1.96799 A47 2.19030 0.00000 -0.00001 0.00001 0.00001 2.19031 A48 2.12358 -0.00001 0.00001 -0.00001 -0.00001 2.12357 A49 1.95036 -0.00000 -0.00000 0.00000 0.00000 1.95037 A50 2.09879 0.00000 0.00001 -0.00001 0.00000 2.09879 A51 2.23401 0.00000 -0.00001 0.00000 -0.00001 2.23400 A52 1.99489 -0.00000 0.00000 -0.00001 -0.00001 1.99488 A53 2.10047 -0.00000 0.00001 -0.00001 0.00000 2.10047 A54 2.18779 0.00000 -0.00001 0.00002 0.00001 2.18779 A55 2.12212 -0.00000 -0.00000 -0.00001 -0.00001 2.12211 A56 2.07962 0.00000 -0.00000 0.00000 0.00000 2.07962 A57 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 -0.00000 -0.00000 -0.00000 2.10441 A59 2.10974 -0.00000 -0.00000 0.00000 0.00000 2.10974 A60 2.06902 0.00000 0.00000 -0.00000 0.00000 2.06902 A61 2.08897 0.00000 -0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 -0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 0.00000 -0.00000 0.00000 0.00000 2.09196 A66 2.09329 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 0.00000 -0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 -0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 -0.00000 -0.00000 -0.00000 2.10556 A71 2.07953 0.00000 -0.00000 0.00001 0.00000 2.07953 A72 2.09809 -0.00000 0.00000 -0.00001 -0.00000 2.09809 A73 3.14181 -0.00000 0.00000 -0.00000 0.00000 3.14181 A74 3.14127 0.00000 -0.00001 0.00004 0.00003 3.14130 D1 -0.00620 0.00000 0.00004 0.00002 0.00006 -0.00614 D2 3.08071 0.00000 -0.00001 0.00008 0.00007 3.08077 D3 0.00170 -0.00000 -0.00005 -0.00001 -0.00006 0.00163 D4 3.13744 -0.00000 -0.00002 -0.00002 -0.00005 3.13740 D5 -2.86408 -0.00000 -0.00011 0.00013 0.00002 -2.86406 D6 -0.75982 -0.00000 -0.00011 0.00011 0.00000 -0.75982 D7 1.31314 0.00000 -0.00012 0.00020 0.00008 1.31323 D8 0.00207 0.00001 0.00005 0.00002 0.00007 0.00214 D9 3.13614 0.00000 0.00001 0.00000 0.00001 3.13615 D10 -0.00495 -0.00001 -0.00004 -0.00003 -0.00008 -0.00503 D11 3.13805 -0.00000 -0.00001 -0.00000 -0.00001 3.13803 D12 -0.00464 -0.00000 0.00000 -0.00003 -0.00002 -0.00466 D13 -3.10800 0.00000 -0.00001 0.00003 0.00002 -3.10799 D14 0.00157 -0.00000 -0.00004 0.00001 -0.00003 0.00155 D15 -3.13264 0.00000 0.00001 0.00002 0.00003 -3.13261 D16 0.00636 0.00000 0.00003 0.00004 0.00007 0.00643 D17 -3.13657 0.00000 -0.00001 0.00001 0.00001 -3.13656 D18 3.10576 0.00000 0.00005 -0.00002 0.00002 3.10578 D19 -0.03717 -0.00000 0.00001 -0.00005 -0.00004 -0.03721 D20 1.78186 -0.00000 -0.00001 -0.00007 -0.00008 1.78178 D21 -0.33338 -0.00000 -0.00000 -0.00006 -0.00007 -0.33345 D22 -2.41272 -0.00000 -0.00001 -0.00004 -0.00005 -2.41277 D23 -1.31338 -0.00000 -0.00003 0.00000 -0.00003 -1.31341 D24 2.85457 0.00000 -0.00002 0.00001 -0.00002 2.85455 D25 0.77523 0.00000 -0.00003 0.00002 -0.00001 0.77522 D26 0.00914 -0.00000 -0.00002 -0.00002 -0.00004 0.00910 D27 -3.08014 -0.00000 0.00004 -0.00008 -0.00004 -3.08019 D28 -0.00795 -0.00000 -0.00002 0.00001 -0.00001 -0.00797 D29 -3.14032 0.00000 -0.00000 0.00000 0.00000 -3.14031 D30 1.14845 -0.00000 0.00003 0.00011 0.00014 1.14859 D31 -0.97074 0.00000 0.00004 0.00011 0.00015 -0.97059 D32 -3.01486 0.00000 0.00004 0.00007 0.00011 -3.01475 D33 -3.04490 -0.00000 0.00003 0.00010 0.00013 -3.04477 D34 1.11910 0.00000 0.00004 0.00010 0.00014 1.11923 D35 -0.92502 -0.00000 0.00004 0.00006 0.00009 -0.92492 D36 -0.95416 -0.00000 0.00003 0.00010 0.00013 -0.95403 D37 -3.07335 0.00000 0.00003 0.00010 0.00014 -3.07321 D38 1.16572 0.00000 0.00003 0.00006 0.00010 1.16582 D39 -0.04158 0.00000 0.00001 -0.00007 -0.00006 -0.04165 D40 -3.12735 0.00000 0.00003 -0.00010 -0.00008 -3.12742 D41 2.00534 0.00000 0.00000 -0.00008 -0.00007 2.00526 D42 -1.08043 0.00000 0.00002 -0.00010 -0.00008 -1.08051 D43 -2.17915 -0.00000 0.00001 -0.00011 -0.00010 -2.17925 D44 1.01827 -0.00000 0.00003 -0.00014 -0.00011 1.01816 D45 0.09981 0.00000 0.00008 0.00003 0.00011 0.09991 D46 -3.03436 0.00000 0.00005 0.00000 0.00006 -3.03431 D47 -1.94800 0.00000 0.00008 0.00006 0.00014 -1.94786 D48 1.20101 -0.00000 0.00005 0.00004 0.00009 1.20110 D49 2.23743 0.00000 0.00007 0.00007 0.00015 2.23757 D50 -0.89674 0.00000 0.00005 0.00005 0.00010 -0.89664 D51 -3.10966 -0.00000 0.00003 -0.00007 -0.00004 -3.10970 D52 -0.02716 -0.00000 0.00002 -0.00003 -0.00001 -0.02717 D53 -0.02171 -0.00000 0.00001 -0.00004 -0.00003 -0.02174 D54 3.06079 -0.00000 0.00001 -0.00000 0.00001 3.06080 D55 0.05290 0.00000 -0.00002 0.00007 0.00005 0.05295 D56 -3.12597 0.00000 -0.00005 0.00011 0.00006 -3.12591 D57 -3.03388 0.00000 -0.00001 0.00004 0.00003 -3.03385 D58 0.07043 0.00000 -0.00003 0.00008 0.00005 0.07048 D59 3.13793 -0.00000 0.00001 -0.00004 -0.00003 3.13790 D60 -0.05419 0.00000 0.00001 -0.00001 0.00000 -0.05419 D61 0.05308 -0.00000 0.00002 -0.00008 -0.00006 0.05301 D62 -3.13905 -0.00000 0.00002 -0.00005 -0.00003 -3.13908 D63 -3.10811 0.00000 -0.00001 0.00005 0.00004 -3.10807 D64 0.08537 0.00000 -0.00002 0.00005 0.00003 0.08540 D65 0.08477 -0.00000 -0.00001 0.00002 0.00001 0.08477 D66 -3.00495 -0.00000 -0.00002 0.00002 0.00000 -3.00495 D67 -0.03664 0.00000 -0.00001 0.00002 0.00001 -0.03663 D68 3.05050 0.00000 -0.00000 0.00002 0.00002 3.05052 D69 3.06278 -0.00000 0.00000 -0.00003 -0.00003 3.06275 D70 -0.04069 -0.00000 0.00003 -0.00007 -0.00004 -0.04073 D71 0.08319 -0.00000 0.00003 -0.00013 -0.00011 0.08308 D72 -3.11766 -0.00000 -0.00004 -0.00006 -0.00010 -3.11776 D73 -3.06572 0.00000 0.00005 -0.00011 -0.00006 -3.06578 D74 0.01662 -0.00000 -0.00001 -0.00004 -0.00005 0.01657 D75 0.00314 0.00000 0.00006 0.00000 0.00006 0.00320 D76 3.13497 0.00000 0.00003 0.00001 0.00004 3.13501 D77 -3.13204 0.00000 0.00002 0.00002 0.00004 -3.13200 D78 -0.00021 -0.00000 -0.00000 0.00002 0.00002 -0.00019 D79 -3.09246 -0.00000 0.00022 -0.00004 0.00018 -3.09228 D80 0.04993 -0.00000 0.00021 -0.00003 0.00018 0.05011 D81 0.05944 -0.00000 0.00024 -0.00004 0.00020 0.05964 D82 -3.08135 -0.00000 0.00023 -0.00003 0.00020 -3.08115 D83 -3.13859 0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D84 0.00729 -0.00000 0.00002 -0.00001 0.00001 0.00730 D85 0.00220 -0.00000 0.00001 -0.00001 0.00000 0.00220 D86 -3.13510 -0.00000 0.00003 -0.00002 0.00001 -3.13509 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00196 0.00000 -0.00001 0.00001 -0.00000 -0.00196 D90 3.14087 0.00000 -0.00001 0.00001 0.00000 3.14087 D91 -0.00072 0.00000 -0.00000 0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13668 0.00000 -0.00002 0.00001 -0.00001 3.13667 D94 -0.00364 0.00000 -0.00002 0.00001 -0.00001 -0.00364 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D97 3.13930 0.00000 -0.00001 0.00000 -0.00000 3.13930 D98 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D99 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 -0.00000 0.00000 -0.00000 -3.14064 D102 0.00027 0.00000 -0.00000 0.00000 -0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14065 0.00000 0.00001 -0.00000 0.00000 -3.14065 D106 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000840 0.000006 NO RMS Displacement 0.000205 0.000004 NO Predicted change in Energy=-4.564373D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200673 5.357019 7.722649 2 9 0 -0.351286 7.417856 1.472193 3 9 0 2.953964 10.149381 4.813829 4 8 0 2.731107 5.925386 5.047857 5 1 0 1.786472 5.732286 4.980376 6 7 0 5.157481 6.088676 1.630511 7 7 0 4.905982 8.150326 2.524738 8 7 0 4.746258 7.199222 3.470124 9 7 0 1.883453 7.727603 8.746232 10 7 0 -0.106630 9.147355 15.941783 11 6 0 5.151026 7.434110 1.443447 12 6 0 4.894526 5.980181 2.919601 13 6 0 4.415274 7.548776 4.827680 14 6 0 2.915696 7.316842 5.135277 15 6 0 2.014902 8.094399 4.123892 16 6 0 1.193650 7.391066 3.237463 17 6 0 0.433135 8.105445 2.324442 18 6 0 0.416372 9.501023 2.308443 19 6 0 1.256578 10.198381 3.161452 20 6 0 2.046035 9.486187 4.024791 21 6 0 2.564206 7.841965 6.471074 22 6 0 2.206966 7.121560 7.593474 23 6 0 1.768832 5.504593 9.340501 24 6 0 1.643064 6.851177 9.725447 25 6 0 1.270401 7.321019 11.068168 26 6 0 1.069558 6.427918 12.128586 27 6 0 0.715319 6.893462 13.384661 28 6 0 0.557647 8.269222 13.595622 29 6 0 0.758202 9.171670 12.542109 30 6 0 1.111685 8.695774 11.290920 31 6 0 0.191360 8.753502 14.889909 32 1 0 5.338440 7.901042 0.485792 33 1 0 4.803961 5.067476 3.490428 34 1 0 1.168262 6.308322 3.199938 35 1 0 -0.300295 9.996328 1.652775 36 1 0 2.578663 8.919993 6.596276 37 1 0 1.617765 4.621585 9.947037 38 1 0 1.191162 5.359652 11.987156 39 1 0 0.561559 6.197930 14.202176 40 1 0 0.635752 10.236183 12.709248 41 1 0 1.268215 9.385390 10.469184 42 1 0 4.669303 8.596937 4.969786 43 1 0 5.000309 6.931778 5.513950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.058877 0.000000 3 F 5.656449 5.436215 0.000000 4 O 2.785483 4.951160 4.236339 0.000000 5 H 2.798652 4.440552 4.571816 0.966527 0.000000 6 N 6.811181 5.669065 5.610554 4.194307 4.765743 7 N 6.491498 5.411398 3.611997 4.005817 4.648485 8 N 5.287503 5.479460 3.704226 2.858800 3.632229 9 N 2.601542 7.615881 4.740759 4.200533 4.262906 10 N 9.340474 14.574637 11.584587 11.709460 11.636107 11 C 7.242049 5.502411 4.853787 4.596088 5.169747 12 C 5.542062 5.628538 4.973540 3.035270 3.737411 13 C 4.253129 5.830655 2.983079 2.349531 3.198992 14 C 3.323652 4.909334 2.850977 1.406366 1.951911 15 C 4.525352 3.617742 2.362372 2.463996 2.522958 16 C 5.026762 2.346001 3.632070 2.790971 2.478051 17 C 6.310204 1.347005 4.090147 4.177358 3.810169 18 C 7.047704 2.372382 3.624459 5.064343 4.818690 19 C 6.718231 3.629069 2.369361 4.898086 4.851317 20 C 5.545096 4.067050 1.373587 3.767664 3.882304 21 C 2.805985 5.802480 2.867498 2.393048 2.697739 22 C 1.769274 6.640973 4.177575 2.861070 2.989177 23 C 1.680985 8.370528 6.593129 4.419257 4.366103 24 C 2.560203 8.509686 6.059753 4.890887 4.877314 25 C 3.989386 9.732522 7.067586 6.350244 6.312814 26 C 4.673171 10.796179 8.420567 7.290405 7.217672 27 C 6.051885 11.971613 9.437781 8.631505 8.551474 28 C 6.758126 12.187227 9.295011 9.125885 9.064685 29 C 6.313437 11.262764 8.093430 8.402055 8.370574 30 C 5.006570 10.009034 6.889099 7.019503 7.004325 31 C 8.181874 13.494944 10.540771 10.550571 10.481936 32 H 8.287927 5.794777 5.428872 5.613719 6.125460 33 H 4.977211 6.014493 5.567731 2.730992 3.430328 34 H 4.735585 2.554446 4.532891 2.450291 1.970776 35 H 8.038744 2.585291 4.539371 6.106435 5.797377 36 H 3.755846 6.090751 2.197581 3.374688 3.660625 37 H 2.414238 9.138887 7.661056 5.190509 5.092135 38 H 4.382367 10.824961 8.803726 7.130593 7.041890 39 H 6.736327 12.820841 10.463204 9.411842 9.314443 40 H 7.149923 11.627064 8.229173 9.037168 9.019130 41 H 4.963941 9.350926 5.950502 6.595640 6.613681 42 H 4.916245 6.231348 2.318790 3.301498 4.064117 43 H 3.898228 6.723960 3.876940 2.525737 3.471632 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 2.187829 1.350506 0.000000 9 N 8.002426 6.929744 6.025956 0.000000 10 N 15.552456 14.357487 13.523609 7.599479 0.000000 11 C 1.358391 1.319926 2.080007 8.005863 15.517084 12 C 1.320102 2.205805 1.345779 6.787464 14.304537 13 C 3.592305 2.430267 1.440381 4.668741 12.104806 14 C 4.337901 3.386864 2.477403 3.777995 11.369512 15 C 4.485051 3.304356 2.947721 4.638733 12.052890 16 C 4.471071 3.855627 3.565384 5.561980 12.890889 17 C 5.183469 4.477555 4.553774 6.594359 13.667805 18 C 5.880631 4.693375 5.039415 6.836847 13.647951 19 C 5.869455 4.232976 4.611735 6.139013 12.895730 20 C 5.191990 3.494851 3.581769 5.040937 12.114596 21 C 5.764560 4.599192 3.765656 2.377571 9.926315 22 C 6.732706 5.833964 4.843144 1.341938 8.896675 23 C 8.442041 7.955894 6.796923 2.303924 7.769426 24 C 8.857795 8.011531 6.991424 1.335954 6.853954 25 C 10.280926 9.321770 8.356236 2.435679 5.383664 26 C 11.271016 10.484214 9.438326 3.713748 4.828998 27 C 12.591288 11.708086 10.707007 4.855446 3.506352 28 C 13.002967 11.894815 11.009771 5.056451 2.591689 29 C 12.162298 10.890130 10.104259 4.214286 3.508035 30 C 10.793005 9.567662 8.752979 2.829916 4.828948 31 C 14.407474 13.247223 12.392512 6.454488 1.162048 32 H 2.151232 2.099158 3.122414 8.955550 16.434407 33 H 2.151074 3.232171 2.132623 6.574884 13.992696 34 H 4.292461 4.221306 3.697128 5.769508 13.116404 35 H 6.712493 5.592259 6.049319 7.760992 14.315515 36 H 6.271004 4.752497 4.175206 2.554882 9.726303 37 H 9.156776 8.851830 7.640816 3.340639 7.706693 38 H 11.114102 10.541589 9.410768 4.073088 5.627614 39 H 13.385859 12.611440 11.562492 5.818473 3.488814 40 H 12.664370 11.238768 10.558447 4.853373 3.490839 41 H 10.203767 8.824565 8.115599 2.468874 5.647672 42 H 4.204813 2.496745 2.051466 4.772656 11.979032 43 H 3.977012 3.229418 2.076847 4.560238 11.820715 11 12 13 14 15 11 C 0.000000 12 C 2.087757 0.000000 13 C 3.465186 2.516136 0.000000 14 C 4.317414 3.257553 1.548272 0.000000 15 C 4.178043 3.769943 2.560237 1.561706 0.000000 16 C 4.345247 3.973426 3.596183 2.563718 1.398173 17 C 4.846167 4.977446 4.736404 3.832205 2.395856 18 C 5.238062 5.729197 5.113614 4.359846 2.798168 19 C 5.075378 5.575515 4.446807 3.866772 2.434767 20 C 4.529385 4.650530 3.164094 2.587575 1.395659 21 C 5.668776 4.637843 2.492620 1.477719 2.423783 22 C 6.825541 5.510972 3.564934 2.565768 3.608504 23 C 8.804870 7.157103 5.616751 4.720536 5.829293 24 C 9.013165 7.592772 5.670971 4.786032 5.749894 25 C 10.378212 9.018385 6.991837 6.156802 7.026761 26 C 11.482291 9.981797 8.108845 7.287303 8.230794 27 C 12.749917 11.305633 9.345642 8.548289 9.428309 28 C 13.018137 11.748432 9.606099 8.834300 9.584770 29 C 12.062185 10.949312 8.690246 7.934502 8.579405 30 C 10.718246 9.579318 7.348658 6.561086 7.248707 31 C 14.392582 13.156723 10.979128 10.229313 10.939234 32 H 1.081782 3.132122 4.452901 5.275291 4.931437 33 H 3.148260 1.080313 2.845377 3.366113 4.164419 34 H 4.496117 3.751174 3.838145 2.795742 2.181870 35 H 6.027079 6.687335 6.189275 5.445187 3.883798 36 H 5.947819 5.246300 2.895049 2.195041 2.666856 37 H 9.628357 7.871963 6.527045 5.665869 6.791698 38 H 11.452235 9.814302 8.151396 7.331634 8.365901 39 H 13.615305 12.087950 10.225316 9.434118 10.357635 40 H 12.456227 11.492950 9.144728 8.431236 8.955313 41 H 10.017367 9.041116 6.715928 5.953457 6.518200 42 H 3.744234 3.331876 1.087826 2.177422 2.830888 43 H 4.104150 2.765389 1.092665 2.153434 3.492364 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432932 1.395770 0.000000 19 C 2.809049 2.399797 1.385597 0.000000 20 C 2.394990 2.720125 2.366828 1.369605 0.000000 21 C 3.540901 4.669630 4.969222 4.268043 2.992703 22 C 4.480433 5.645990 6.066270 5.478402 4.284023 23 C 6.413790 7.600895 8.200637 7.776548 6.647308 24 C 6.525902 7.603420 7.971099 7.378292 6.293103 25 C 7.831395 8.818678 9.067225 8.414010 7.409367 26 C 8.944000 9.966964 10.310473 9.729382 8.716536 27 C 10.170646 11.130004 11.382941 10.757763 9.803070 28 C 10.414755 11.273057 11.355074 10.634005 9.762023 29 C 9.483491 10.278289 10.244669 9.449828 8.619868 30 C 8.158870 9.011473 9.045263 8.268439 7.368473 31 C 11.774563 12.584490 12.605662 11.865036 11.046602 32 H 5.001105 5.242560 5.487144 5.394305 5.086958 33 H 4.300861 5.449119 6.348571 6.246466 5.236096 34 H 1.083691 2.129919 3.399035 3.891251 3.398483 35 H 3.395658 2.136468 1.090339 2.177334 3.375199 36 H 3.941765 4.849263 4.837212 3.896178 2.686411 37 H 7.271058 8.464312 9.143324 8.790636 7.675986 38 H 8.982415 10.073829 10.555981 10.065319 9.008793 39 H 11.047536 12.030614 12.344732 11.763684 10.797938 40 H 9.905587 10.603079 10.429062 9.568033 8.830129 41 H 7.502045 8.286883 8.205894 7.352825 6.491945 42 H 4.066354 5.018419 5.097797 4.181075 2.926656 43 H 4.459147 5.692937 6.155386 5.497315 4.179753 21 22 23 24 25 21 C 0.000000 22 C 1.380719 0.000000 23 C 3.785437 2.420464 0.000000 24 C 3.524359 2.221801 1.406161 0.000000 25 C 4.804018 3.604225 2.555908 1.470554 0.000000 26 C 6.020045 4.726741 3.019094 2.506618 1.400876 27 C 7.219122 5.984554 4.403870 3.775228 2.420136 28 C 7.414041 6.329546 5.216914 4.262304 2.791976 29 C 6.472034 5.548951 4.971832 3.755163 2.420694 30 C 5.105852 4.165201 3.797316 2.477016 1.401700 31 C 8.794207 7.743634 6.621159 5.691920 4.221616 32 H 6.597232 7.805951 9.843320 10.006461 11.352183 33 H 4.647422 5.272440 6.605031 7.214452 8.659482 34 H 3.873119 4.587310 6.221992 6.565241 7.933790 35 H 6.005219 7.059926 9.141012 8.879001 9.913324 36 H 1.085371 2.089719 4.455508 3.866142 4.926062 37 H 4.832071 3.483718 1.081855 2.240719 2.943559 38 H 6.202764 4.841551 2.712838 2.746669 2.167436 39 H 8.153734 6.872801 5.057084 4.651611 3.403791 40 H 6.954569 6.191989 5.917792 4.623420 3.405012 41 H 4.477347 3.778344 4.072483 2.667563 2.149515 42 H 2.693563 3.888905 6.089210 5.901027 7.097237 43 H 2.771123 3.487578 5.207859 5.386492 6.701721 26 27 28 29 30 26 C 0.000000 27 C 1.385619 0.000000 28 C 2.409283 1.400743 0.000000 29 C 2.792153 2.429397 1.401615 0.000000 30 C 2.417981 2.790911 2.408434 1.384522 0.000000 31 C 3.715437 2.449501 1.429641 2.451192 3.715246 32 H 12.487919 13.739334 13.959197 12.959470 11.629611 33 H 9.508646 10.860343 11.419163 10.730587 9.361897 34 H 8.929994 10.211568 10.596613 9.779727 8.436060 35 H 11.151352 12.177701 12.097543 10.971693 9.827460 36 H 6.252543 7.325370 7.314291 6.223371 4.923614 37 H 2.884880 4.218186 5.266999 5.308157 4.319857 38 H 1.084428 2.128854 3.384391 3.876456 3.408926 39 H 2.147262 1.084315 2.158280 3.411397 3.875213 40 H 3.876627 3.411202 2.158865 1.084489 2.147330 41 H 3.397016 3.874972 3.394901 2.145416 1.084123 42 H 8.301279 9.452298 9.561285 8.542079 7.254182 43 H 7.710907 8.961624 9.318767 8.509266 7.183764 31 32 33 34 35 31 C 0.000000 32 H 15.319847 0.000000 33 H 12.837875 4.164445 0.000000 34 H 11.982848 5.224340 3.852582 0.000000 35 H 13.304437 6.127594 7.329664 4.260488 0.000000 36 H 8.631991 6.781788 5.425876 4.510562 5.821091 37 H 6.598436 10.682388 7.213768 6.969252 10.067849 38 H 4.576440 12.487592 9.237535 8.838308 11.424650 39 H 2.672260 14.623898 11.576590 11.019506 13.139942 40 H 2.674156 13.303422 11.361168 10.302360 11.098617 41 H 4.593660 10.882929 8.935821 7.894318 8.975663 42 H 10.885097 4.586743 3.829324 4.541740 6.136591 43 H 10.693609 5.131879 2.758408 4.519727 7.238546 36 37 38 39 40 36 H 0.000000 37 H 5.534188 0.000000 38 H 6.607781 2.211067 0.000000 39 H 8.326347 4.659039 2.450597 0.000000 40 H 6.547952 6.333867 4.960893 4.306023 0.000000 41 H 4.115006 4.805066 4.303109 4.959284 2.478255 42 H 2.668448 7.063168 8.474725 10.385848 8.880087 43 H 3.314936 6.035798 7.673564 9.783982 9.041060 41 42 43 41 H 0.000000 42 H 6.514018 0.000000 43 H 6.671063 1.782817 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): 0.3167180 0.0585122 0.0553912 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 2805.6559196652 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000093 0.000045 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1711 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2843 1374. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291549 A.U. after 6 cycles NFock= 6 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 0.000000296 0.000002804 -0.000000689 2 9 -0.000002717 -0.000001103 -0.000001515 3 9 -0.000004377 -0.000003544 -0.000004369 4 8 0.000007016 0.000003213 -0.000002899 5 1 -0.000006762 0.000000038 0.000001264 6 7 -0.000000896 0.000000899 -0.000003647 7 7 -0.000000517 0.000001357 0.000000612 8 7 0.000001363 0.000000359 -0.000005044 9 7 -0.000000541 0.000002021 0.000005456 10 7 0.000003686 -0.000000447 -0.000002922 11 6 -0.000003881 -0.000003770 0.000001837 12 6 -0.000001146 0.000000956 0.000004210 13 6 0.000000336 0.000001453 0.000000338 14 6 -0.000014963 -0.000003200 0.000001331 15 6 0.000004482 -0.000000774 -0.000001579 16 6 -0.000000407 -0.000002894 0.000000115 17 6 0.000000095 0.000008381 0.000005011 18 6 -0.000002407 -0.000007028 -0.000002838 19 6 -0.000005433 -0.000002412 -0.000003258 20 6 0.000007236 0.000003022 0.000009275 21 6 0.000003835 0.000000718 -0.000001613 22 6 0.000003256 -0.000005509 -0.000002415 23 6 0.000000853 -0.000003741 0.000000120 24 6 -0.000000210 0.000004922 0.000001607 25 6 0.000002387 0.000001628 -0.000002261 26 6 0.000000957 0.000002309 0.000000824 27 6 0.000002257 0.000003034 -0.000001840 28 6 0.000002869 -0.000001010 -0.000002757 29 6 0.000001404 -0.000001957 0.000002147 30 6 0.000002045 -0.000001340 -0.000000987 31 6 0.000000047 0.000003644 0.000007149 32 1 -0.000001527 -0.000000738 -0.000001401 33 1 -0.000000910 -0.000002111 -0.000001015 34 1 -0.000001523 -0.000001063 -0.000000864 35 1 -0.000001529 0.000001088 0.000000469 36 1 -0.000001843 0.000000408 0.000001529 37 1 0.000000762 -0.000000190 0.000000955 38 1 0.000001419 -0.000001097 -0.000000372 39 1 0.000001949 0.000000170 0.000001528 40 1 0.000001400 0.000001285 0.000000580 41 1 0.000001069 0.000000715 -0.000000247 42 1 -0.000000423 0.000001425 -0.000000587 43 1 0.000000991 -0.000001921 -0.000001239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014963 RMS 0.000003119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006654 RMS 0.000001546 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= -5.11D-09 DEPred=-4.56D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.31D-04 DXMaxT set to 1.40D-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 --- 0.00063 0.00337 0.00438 0.00657 0.01147 Eigenvalues --- 0.01200 0.01479 0.01549 0.01716 0.01795 Eigenvalues --- 0.01818 0.01880 0.02030 0.02056 0.02074 Eigenvalues --- 0.02077 0.02137 0.02142 0.02143 0.02179 Eigenvalues --- 0.02181 0.02189 0.02209 0.02215 0.02261 Eigenvalues --- 0.02304 0.02342 0.02390 0.02458 0.02498 Eigenvalues --- 0.02533 0.02915 0.03763 0.04561 0.05046 Eigenvalues --- 0.05538 0.06286 0.06577 0.07109 0.07500 Eigenvalues --- 0.07882 0.08491 0.09382 0.11879 0.12970 Eigenvalues --- 0.15494 0.15735 0.15890 0.15980 0.16000 Eigenvalues --- 0.16006 0.16006 0.16009 0.16065 0.16121 Eigenvalues --- 0.16321 0.17043 0.19718 0.22045 0.22160 Eigenvalues --- 0.22376 0.23024 0.23597 0.23768 0.23830 Eigenvalues --- 0.23920 0.24066 0.24253 0.24853 0.25011 Eigenvalues --- 0.25033 0.25148 0.25311 0.25860 0.26361 Eigenvalues --- 0.27660 0.28217 0.31991 0.33113 0.34387 Eigenvalues --- 0.34755 0.34925 0.34991 0.35228 0.35324 Eigenvalues --- 0.35371 0.35444 0.35464 0.35528 0.35769 Eigenvalues --- 0.35826 0.35959 0.36379 0.37325 0.39722 Eigenvalues --- 0.39979 0.41182 0.41712 0.41840 0.42473 Eigenvalues --- 0.43271 0.44708 0.45258 0.45704 0.46306 Eigenvalues --- 0.46611 0.46719 0.47091 0.47352 0.48521 Eigenvalues --- 0.49168 0.50633 0.51743 0.52342 0.52677 Eigenvalues --- 0.54051 0.54381 0.55387 0.55920 0.57652 Eigenvalues --- 0.60243 0.66511 1.27241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.92445773D-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: 0.89482 0.10518 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023791 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00001 -0.00001 3.34344 R2 3.17660 0.00000 0.00000 -0.00001 -0.00001 3.17659 R3 2.54547 0.00000 -0.00000 0.00001 0.00001 2.54548 R4 2.59570 -0.00001 0.00000 -0.00001 -0.00001 2.59569 R5 1.82647 0.00001 -0.00000 0.00001 0.00001 1.82648 R6 2.65765 -0.00000 -0.00000 0.00001 0.00001 2.65765 R7 2.56699 -0.00000 -0.00000 0.00000 0.00000 2.56699 R8 2.49463 0.00000 -0.00000 0.00001 0.00001 2.49464 R9 2.55209 -0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00001 -0.00001 2.54315 R12 2.72193 -0.00000 -0.00000 0.00001 0.00001 2.72193 R13 2.53590 0.00000 -0.00000 0.00000 0.00000 2.53590 R14 2.52459 -0.00000 0.00000 0.00000 0.00000 2.52459 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 -0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92581 0.00000 -0.00000 0.00002 0.00002 2.92583 R19 2.05569 0.00000 -0.00000 0.00001 0.00001 2.05570 R20 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95120 -0.00000 0.00000 -0.00004 -0.00004 2.95116 R22 2.79248 -0.00000 0.00000 -0.00000 -0.00000 2.79248 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63741 -0.00000 -0.00000 0.00001 0.00001 2.63742 R25 2.62007 0.00000 -0.00000 0.00001 0.00001 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63762 -0.00001 0.00000 -0.00002 -0.00001 2.63761 R28 2.61840 -0.00000 -0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 -0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 -0.00000 0.00001 0.00000 2.58818 R31 2.60918 -0.00000 0.00000 -0.00000 -0.00000 2.60918 R32 2.05105 0.00000 -0.00000 0.00000 0.00000 2.05106 R33 2.65726 0.00000 -0.00000 0.00001 0.00001 2.65727 R34 2.04441 0.00000 -0.00000 0.00000 0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00001 -0.00001 2.77893 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00001 -0.00000 2.64882 R38 2.61844 -0.00000 -0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 -0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00001 -0.00001 2.64701 R41 2.04906 0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70163 0.00000 -0.00000 0.00001 0.00001 2.70164 R44 2.61637 0.00000 -0.00000 0.00001 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 A1 1.55442 0.00000 -0.00000 0.00000 0.00000 1.55443 A2 1.90741 -0.00000 0.00000 -0.00002 -0.00002 1.90738 A3 1.78742 -0.00000 -0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 -0.00000 0.00000 -0.00000 1.78572 A5 1.91616 0.00000 -0.00000 0.00000 0.00000 1.91617 A6 2.11302 0.00000 -0.00000 0.00001 0.00001 2.11303 A7 2.25325 -0.00000 0.00000 -0.00002 -0.00002 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01032 0.00000 0.00000 -0.00000 -0.00000 2.01032 A10 2.15149 -0.00000 0.00000 -0.00001 -0.00001 2.15148 A11 2.12135 -0.00000 -0.00000 0.00001 0.00001 2.12136 A12 1.92513 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 -0.00000 -0.00000 0.00000 0.00000 2.21694 A14 2.14112 0.00000 0.00000 0.00000 0.00000 2.14112 A15 1.95353 0.00000 0.00000 0.00000 0.00000 1.95353 A16 1.87894 0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90910 -0.00000 -0.00000 -0.00002 -0.00002 1.90908 A18 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88516 0.00000 -0.00000 0.00001 0.00001 1.88517 A20 1.91453 0.00000 0.00000 -0.00000 -0.00000 1.91453 A21 1.83692 0.00000 -0.00000 -0.00001 -0.00001 1.83691 A22 1.95697 -0.00000 0.00000 -0.00001 -0.00001 1.95696 A23 1.95688 0.00000 0.00000 0.00000 0.00000 1.95688 A24 1.93415 -0.00000 0.00000 -0.00002 -0.00001 1.93414 A25 1.93557 -0.00000 0.00001 -0.00005 -0.00005 1.93552 A26 1.84553 0.00000 -0.00001 0.00008 0.00007 1.84560 A27 2.09315 0.00000 -0.00000 0.00001 0.00000 2.09316 A28 2.12896 -0.00000 0.00000 0.00000 0.00000 2.12896 A29 2.05978 -0.00000 0.00000 -0.00001 -0.00001 2.05977 A30 2.07201 -0.00000 -0.00000 0.00001 0.00001 2.07202 A31 2.13923 0.00000 0.00000 -0.00001 -0.00001 2.13922 A32 2.07048 -0.00000 0.00000 0.00000 0.00000 2.07048 A33 2.06356 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08995 -0.00000 -0.00000 0.00000 0.00000 2.08995 A35 2.12859 0.00000 -0.00000 0.00000 0.00000 2.12859 A36 2.08160 -0.00000 0.00000 -0.00001 -0.00001 2.08160 A37 2.05895 0.00000 0.00000 0.00001 0.00001 2.05895 A38 2.14140 -0.00000 -0.00000 -0.00000 -0.00000 2.14140 A39 2.06676 0.00000 0.00000 0.00001 0.00001 2.06677 A40 2.04366 0.00000 0.00000 -0.00000 -0.00000 2.04366 A41 2.08522 0.00000 -0.00000 0.00001 0.00001 2.08523 A42 2.15371 -0.00000 -0.00000 -0.00001 -0.00001 2.15370 A43 2.22808 0.00000 -0.00000 0.00001 0.00001 2.22808 A44 2.04212 0.00000 -0.00000 0.00001 0.00001 2.04213 A45 2.01297 -0.00000 0.00000 -0.00002 -0.00002 2.01295 A46 1.96799 0.00000 -0.00000 -0.00000 -0.00000 1.96799 A47 2.19031 0.00000 -0.00000 0.00001 0.00001 2.19031 A48 2.12357 -0.00000 0.00000 -0.00001 -0.00001 2.12356 A49 1.95037 -0.00000 -0.00000 0.00000 0.00000 1.95037 A50 2.09879 0.00000 -0.00000 -0.00001 -0.00001 2.09879 A51 2.23400 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 0.00000 0.00000 -0.00001 -0.00001 1.99487 A53 2.10047 -0.00000 -0.00000 -0.00001 -0.00001 2.10047 A54 2.18779 0.00000 -0.00000 0.00001 0.00001 2.18781 A55 2.12211 -0.00000 0.00000 -0.00001 -0.00000 2.12211 A56 2.07962 0.00000 -0.00000 0.00001 0.00000 2.07963 A57 2.08145 -0.00000 -0.00000 -0.00000 -0.00000 2.08145 A58 2.10441 0.00000 0.00000 -0.00000 0.00000 2.10441 A59 2.10974 -0.00000 -0.00000 0.00000 0.00000 2.10974 A60 2.06902 0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 -0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 -0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 -0.00000 0.00000 0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 -0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07953 0.00000 -0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 -0.00000 0.00000 0.00000 3.14181 A74 3.14130 0.00000 -0.00000 0.00002 0.00001 3.14131 D1 -0.00614 0.00000 -0.00001 0.00002 0.00001 -0.00613 D2 3.08077 0.00000 -0.00001 0.00005 0.00004 3.08081 D3 0.00163 -0.00000 0.00001 -0.00002 -0.00001 0.00162 D4 3.13740 -0.00000 0.00000 0.00001 0.00002 3.13742 D5 -2.86406 -0.00000 -0.00000 -0.00005 -0.00006 -2.86411 D6 -0.75982 -0.00000 -0.00000 -0.00008 -0.00008 -0.75990 D7 1.31323 0.00000 -0.00001 0.00001 0.00000 1.31323 D8 0.00214 0.00000 -0.00001 0.00002 0.00002 0.00215 D9 3.13615 -0.00000 -0.00000 -0.00001 -0.00001 3.13614 D10 -0.00503 0.00000 0.00001 -0.00002 -0.00001 -0.00504 D11 3.13803 -0.00000 0.00000 -0.00001 -0.00001 3.13802 D12 -0.00466 0.00000 0.00000 0.00001 0.00001 -0.00465 D13 -3.10799 0.00000 -0.00000 0.00004 0.00004 -3.10795 D14 0.00155 -0.00000 0.00000 -0.00002 -0.00001 0.00153 D15 -3.13261 0.00000 -0.00000 0.00001 0.00001 -3.13260 D16 0.00643 -0.00000 -0.00001 0.00001 0.00000 0.00643 D17 -3.13656 -0.00000 -0.00000 0.00000 0.00000 -3.13656 D18 3.10578 -0.00000 -0.00000 -0.00003 -0.00003 3.10575 D19 -0.03721 -0.00000 0.00000 -0.00004 -0.00003 -0.03724 D20 1.78178 -0.00000 0.00001 -0.00008 -0.00008 1.78171 D21 -0.33345 -0.00000 0.00001 -0.00009 -0.00008 -0.33353 D22 -2.41277 -0.00000 0.00001 -0.00008 -0.00007 -2.41285 D23 -1.31341 -0.00000 0.00000 -0.00004 -0.00004 -1.31344 D24 2.85455 -0.00000 0.00000 -0.00005 -0.00005 2.85450 D25 0.77522 0.00000 0.00000 -0.00004 -0.00003 0.77519 D26 0.00910 -0.00000 0.00000 -0.00002 -0.00001 0.00909 D27 -3.08019 -0.00000 0.00000 -0.00004 -0.00004 -3.08022 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14031 -0.00000 -0.00000 -0.00002 -0.00002 -3.14033 D30 1.14859 -0.00000 -0.00001 -0.00005 -0.00007 1.14852 D31 -0.97059 0.00000 -0.00002 -0.00002 -0.00004 -0.97063 D32 -3.01475 -0.00000 -0.00001 -0.00008 -0.00009 -3.01484 D33 -3.04477 -0.00000 -0.00001 -0.00004 -0.00006 -3.04483 D34 1.11923 0.00000 -0.00001 -0.00002 -0.00003 1.11920 D35 -0.92492 -0.00000 -0.00001 -0.00008 -0.00008 -0.92501 D36 -0.95403 -0.00000 -0.00001 -0.00004 -0.00005 -0.95409 D37 -3.07321 0.00000 -0.00001 -0.00001 -0.00003 -3.07324 D38 1.16582 -0.00000 -0.00001 -0.00007 -0.00008 1.16574 D39 -0.04165 0.00000 0.00001 -0.00007 -0.00007 -0.04171 D40 -3.12742 0.00000 0.00001 -0.00010 -0.00009 -3.12751 D41 2.00526 0.00000 0.00001 -0.00010 -0.00009 2.00517 D42 -1.08051 0.00000 0.00001 -0.00012 -0.00011 -1.08062 D43 -2.17925 -0.00000 0.00001 -0.00012 -0.00011 -2.17936 D44 1.01816 -0.00000 0.00001 -0.00014 -0.00013 1.01803 D45 0.09991 0.00000 -0.00001 0.00014 0.00013 0.10004 D46 -3.03431 -0.00000 -0.00001 0.00008 0.00008 -3.03423 D47 -1.94786 0.00000 -0.00001 0.00018 0.00016 -1.94770 D48 1.20110 0.00000 -0.00001 0.00012 0.00011 1.20122 D49 2.23757 0.00000 -0.00002 0.00018 0.00016 2.23774 D50 -0.89664 0.00000 -0.00001 0.00012 0.00011 -0.89653 D51 -3.10970 -0.00000 0.00000 -0.00005 -0.00004 -3.10974 D52 -0.02717 -0.00000 0.00000 -0.00001 -0.00001 -0.02718 D53 -0.02174 -0.00000 0.00000 -0.00002 -0.00002 -0.02176 D54 3.06080 -0.00000 -0.00000 0.00001 0.00001 3.06080 D55 0.05295 0.00000 -0.00000 0.00007 0.00007 0.05302 D56 -3.12591 -0.00000 -0.00001 0.00007 0.00006 -3.12585 D57 -3.03385 0.00000 -0.00000 0.00005 0.00005 -3.03380 D58 0.07048 -0.00000 -0.00001 0.00005 0.00004 0.07052 D59 3.13790 -0.00000 0.00000 -0.00003 -0.00003 3.13787 D60 -0.05419 0.00000 -0.00000 0.00000 0.00000 -0.05419 D61 0.05301 -0.00000 0.00001 -0.00006 -0.00006 0.05295 D62 -3.13908 0.00000 0.00000 -0.00003 -0.00003 -3.13911 D63 -3.10807 0.00000 -0.00000 0.00004 0.00003 -3.10803 D64 0.08540 0.00000 -0.00000 0.00004 0.00004 0.08544 D65 0.08477 -0.00000 -0.00000 0.00000 0.00000 0.08477 D66 -3.00495 -0.00000 -0.00000 0.00001 0.00001 -3.00494 D67 -0.03663 0.00000 -0.00000 0.00002 0.00002 -0.03661 D68 3.05052 0.00000 -0.00000 0.00001 0.00001 3.05053 D69 3.06275 -0.00000 0.00000 -0.00005 -0.00005 3.06271 D70 -0.04073 -0.00000 0.00000 -0.00004 -0.00004 -0.04077 D71 0.08308 -0.00000 0.00001 -0.00011 -0.00010 0.08298 D72 -3.11776 -0.00000 0.00001 -0.00009 -0.00008 -3.11783 D73 -3.06578 -0.00000 0.00001 -0.00006 -0.00005 -3.06583 D74 0.01657 -0.00000 0.00001 -0.00003 -0.00003 0.01654 D75 0.00320 0.00000 -0.00001 0.00002 0.00001 0.00321 D76 3.13501 0.00000 -0.00000 0.00003 0.00003 3.13504 D77 -3.13200 -0.00000 -0.00000 -0.00002 -0.00003 -3.13203 D78 -0.00019 0.00000 -0.00000 -0.00000 -0.00001 -0.00020 D79 -3.09228 -0.00000 -0.00002 -0.00026 -0.00028 -3.09256 D80 0.05011 -0.00000 -0.00002 -0.00025 -0.00027 0.04984 D81 0.05964 -0.00000 -0.00002 -0.00028 -0.00030 0.05934 D82 -3.08115 -0.00000 -0.00002 -0.00027 -0.00029 -3.08144 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00730 -0.00000 -0.00000 -0.00003 -0.00003 0.00727 D85 0.00220 -0.00000 -0.00000 -0.00001 -0.00001 0.00219 D86 -3.13509 -0.00000 -0.00000 -0.00003 -0.00003 -3.13512 D87 3.13885 -0.00000 -0.00000 0.00000 0.00000 3.13885 D88 -0.00150 -0.00000 -0.00000 0.00000 0.00000 -0.00150 D89 -0.00196 0.00000 0.00000 0.00001 0.00001 -0.00196 D90 3.14087 0.00000 -0.00000 0.00001 0.00001 3.14088 D91 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D93 3.13667 0.00000 0.00000 0.00003 0.00003 3.13669 D94 -0.00364 0.00000 0.00000 0.00002 0.00002 -0.00362 D95 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13930 0.00000 0.00000 0.00001 0.00001 3.13931 D98 -0.00200 0.00000 0.00000 0.00001 0.00001 -0.00200 D99 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001110 0.000006 NO RMS Displacement 0.000238 0.000004 NO Predicted change in Energy=-2.343793D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200678 5.357038 7.722650 2 9 0 -0.350963 7.417763 1.471710 3 9 0 2.953601 10.149455 4.813880 4 8 0 2.730970 5.925448 5.047801 5 1 0 1.786337 5.732333 4.980289 6 7 0 5.157666 6.088615 1.630771 7 7 0 4.905932 8.150316 2.524814 8 7 0 4.746239 7.199275 3.470269 9 7 0 1.883349 7.727604 8.746235 10 7 0 -0.106356 9.147313 15.941894 11 6 0 5.151090 7.434033 1.443593 12 6 0 4.894645 5.980203 2.919859 13 6 0 4.415109 7.548893 4.827776 14 6 0 2.915502 7.316913 5.135246 15 6 0 2.014799 8.094418 4.123770 16 6 0 1.193734 7.391051 3.237195 17 6 0 0.433250 8.105398 2.324119 18 6 0 0.416330 9.500967 2.308194 19 6 0 1.256357 10.198366 3.161349 20 6 0 2.045807 9.486216 4.024736 21 6 0 2.563956 7.842006 6.471040 22 6 0 2.206847 7.121575 7.593464 23 6 0 1.768882 5.504588 9.340513 24 6 0 1.643051 6.851170 9.725466 25 6 0 1.270442 7.321005 11.068198 26 6 0 1.069376 6.427877 12.128549 27 6 0 0.715195 6.893412 13.384645 28 6 0 0.557802 8.269188 13.595692 29 6 0 0.758575 9.171663 12.542245 30 6 0 1.112000 8.695776 11.291034 31 6 0 0.191574 8.753464 14.890003 32 1 0 5.338523 7.900897 0.485908 33 1 0 4.804127 5.067536 3.490758 34 1 0 1.168454 6.308305 3.199624 35 1 0 -0.300313 9.996235 1.652471 36 1 0 2.578294 8.920036 6.596250 37 1 0 1.617916 4.621566 9.947057 38 1 0 1.190735 5.359591 11.987046 39 1 0 0.561258 6.197856 14.202107 40 1 0 0.636339 10.236191 12.709450 41 1 0 1.268695 9.385417 10.469349 42 1 0 4.669087 8.597074 4.969850 43 1 0 5.000113 6.931953 5.514126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059158 0.000000 3 F 5.656421 5.436210 0.000000 4 O 2.785519 4.951135 4.236333 0.000000 5 H 2.798762 4.440592 4.571779 0.966531 0.000000 6 N 6.811018 5.668944 5.610748 4.194231 4.765718 7 N 6.491402 5.411156 3.612198 4.005741 4.648427 8 N 5.287387 5.479365 3.704376 2.858768 3.632231 9 N 2.601539 7.616224 4.740698 4.200553 4.262965 10 N 9.340479 14.575232 11.584486 11.709487 11.636200 11 C 7.241919 5.502148 4.853999 4.595990 5.169677 12 C 5.541894 5.628509 4.973693 3.035231 3.737431 13 C 4.253026 5.830593 2.983139 2.349534 3.198999 14 C 3.323665 4.909323 2.850968 1.406370 1.951902 15 C 4.525455 3.617749 2.362367 2.463973 2.522948 16 C 5.026973 2.346005 3.632059 2.790946 2.478084 17 C 6.310422 1.347009 4.090139 4.177336 3.810187 18 C 7.047863 2.372379 3.624464 5.064320 4.818674 19 C 6.718308 3.629064 2.369364 4.898062 4.851275 20 C 5.545148 4.067056 1.373580 3.767649 3.882274 21 C 2.805987 5.802589 2.867459 2.393052 2.697731 22 C 1.769270 6.641234 4.177534 2.861088 2.989231 23 C 1.680981 8.370904 6.593083 4.419288 4.366202 24 C 2.560205 8.510089 6.059695 4.890918 4.877400 25 C 3.989385 9.732980 7.067506 6.350267 6.312896 26 C 4.673167 10.796548 8.420501 7.290427 7.217717 27 C 6.051883 11.972036 9.437706 8.631528 8.551529 28 C 6.758127 12.187769 9.294917 9.125909 9.064773 29 C 6.313440 11.263391 8.093321 8.402080 8.370691 30 C 5.006571 10.009630 6.888991 7.019526 7.004443 31 C 8.181879 13.495519 10.540676 10.550599 10.482029 32 H 8.287806 5.794434 5.429107 5.613609 6.125370 33 H 4.977014 6.014572 5.567853 2.731003 3.430410 34 H 4.735838 2.554449 4.532880 2.450264 1.970861 35 H 8.038917 2.585296 4.539376 6.106411 5.797357 36 H 3.755839 6.090836 2.197537 3.374695 3.660598 37 H 2.414231 9.139294 7.661012 5.190539 5.092244 38 H 4.382358 10.825211 8.803681 7.130613 7.041897 39 H 6.736322 12.821206 10.463138 9.411864 9.314476 40 H 7.149927 11.627772 8.229049 9.037192 9.019266 41 H 4.963949 9.351602 5.950378 6.595667 6.613831 42 H 4.916176 6.231265 2.318859 3.301509 4.064124 43 H 3.898047 6.723923 3.876967 2.525771 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 2.187828 1.350506 0.000000 9 N 8.002329 6.929703 6.025868 0.000000 10 N 15.552292 14.357405 13.523459 7.599474 0.000000 11 C 1.358391 1.319925 2.080007 8.005804 15.516984 12 C 1.320107 2.205806 1.345775 6.787339 14.304334 13 C 3.592303 2.430278 1.440383 4.668626 12.104636 14 C 4.337898 3.386847 2.477415 3.777995 11.369504 15 C 4.485075 3.304306 2.947730 4.638860 12.053047 16 C 4.470983 3.855436 3.565304 5.562226 12.891240 17 C 5.183459 4.477408 4.553745 6.594626 13.668231 18 C 5.880758 4.693369 5.039476 6.837056 13.648298 19 C 5.869662 4.233094 4.611860 6.139115 12.895892 20 C 5.192151 3.494955 3.581881 5.040998 12.114673 21 C 5.764539 4.599196 3.765645 2.377568 9.926302 22 C 6.732610 5.833916 4.843065 1.341941 8.896674 23 C 8.441863 7.955797 6.796792 2.303924 7.769440 24 C 8.857657 8.011465 6.991312 1.335954 6.853953 25 C 10.280774 9.321692 8.356105 2.435670 5.383669 26 C 11.270872 10.484164 9.438230 3.713743 4.829003 27 C 12.591139 11.708032 10.706900 4.855441 3.506356 28 C 13.002807 11.894735 11.009628 5.056443 2.591693 29 C 12.162132 10.890025 10.104085 4.214275 3.508035 30 C 10.792839 9.567553 8.752804 2.829901 4.828952 31 C 14.407314 13.247145 12.392368 6.454485 1.162047 32 H 2.151229 2.099162 3.122417 8.955516 16.434347 33 H 2.151080 3.232173 2.132623 6.574720 13.992433 34 H 4.292246 4.221033 3.696975 5.769781 13.116803 35 H 6.712637 5.592262 6.049386 7.761221 14.315931 36 H 6.271051 4.752574 4.175256 2.554854 9.726256 37 H 9.156564 8.851712 7.640665 3.340643 7.706722 38 H 11.113975 10.541569 9.410714 4.073089 5.627619 39 H 13.385716 12.611402 11.562407 5.818470 3.488819 40 H 12.664197 11.238643 10.558248 4.853361 3.490837 41 H 10.203600 8.824433 8.115396 2.468859 5.647672 42 H 4.204821 2.496776 2.051472 4.772568 11.978872 43 H 3.976994 3.229437 2.076839 4.560023 11.820414 11 12 13 14 15 11 C 0.000000 12 C 2.087761 0.000000 13 C 3.465191 2.516126 0.000000 14 C 4.317392 3.257567 1.548281 0.000000 15 C 4.178011 3.769989 2.560217 1.561686 0.000000 16 C 4.345057 3.973404 3.596125 2.563704 1.398173 17 C 4.846036 4.977490 4.736369 3.832194 2.395862 18 C 5.238101 5.729330 5.113620 4.359836 2.798177 19 C 5.075546 5.575693 4.446841 3.866755 2.434766 20 C 4.529518 4.650673 3.164124 2.587562 1.395662 21 C 5.668767 4.637812 2.492588 1.477718 2.423832 22 C 6.825474 5.510859 3.564836 2.565771 3.608612 23 C 8.804739 7.156912 5.616627 4.720543 5.829417 24 C 9.013073 7.592610 5.670846 4.786039 5.750032 25 C 10.378112 9.018204 6.991690 6.156797 7.026899 26 C 11.482205 9.981636 8.108755 7.287308 8.230898 27 C 12.749829 11.305463 9.345535 8.548291 9.428425 28 C 13.018037 11.748237 9.605936 8.834292 9.584920 29 C 12.062073 10.949100 8.690032 7.934486 8.579585 30 C 10.718131 9.579108 7.348440 6.561067 7.248886 31 C 14.392485 13.156526 10.978964 10.229308 10.939391 32 H 1.081783 3.132126 4.452911 5.275264 4.931392 33 H 3.148265 1.080315 2.845362 3.366147 4.164501 34 H 4.495809 3.751056 3.838060 2.795728 2.181866 35 H 6.027131 6.687479 6.189285 5.445177 3.883809 36 H 5.947887 5.246327 2.895069 2.195050 2.666896 37 H 9.628197 7.871744 6.526911 5.665876 6.791825 38 H 11.452166 9.814172 8.151367 7.331650 8.365971 39 H 13.615225 12.087793 10.225241 9.434125 10.357732 40 H 12.456106 11.492723 9.144477 8.431211 8.955515 41 H 10.017243 9.040896 6.715660 5.953431 6.518415 42 H 3.744259 3.331869 1.087829 2.177436 2.830859 43 H 4.104158 2.765351 1.092667 2.153450 3.492351 16 17 18 19 20 16 C 0.000000 17 C 1.386483 0.000000 18 C 2.432929 1.395762 0.000000 19 C 2.809037 2.399786 1.385599 0.000000 20 C 2.394988 2.720128 2.366839 1.369608 0.000000 21 C 3.540992 4.669715 4.969279 4.268056 2.992709 22 C 4.480635 5.646197 6.066427 5.478477 4.284073 23 C 6.414049 7.601178 8.200850 7.776651 6.647370 24 C 6.526180 7.603726 7.971336 7.378407 6.293171 25 C 7.831692 8.819018 9.067491 8.414134 7.409432 26 C 8.944235 9.967225 10.310660 9.729451 8.716573 27 C 10.170909 11.130302 11.383164 10.757851 9.803114 28 C 10.415085 11.273451 11.355391 10.634153 9.762096 29 C 9.483876 10.278757 10.245065 9.450032 8.619969 30 C 8.159247 9.011926 9.045645 8.268639 7.368573 31 C 11.774906 12.584905 12.605998 11.865194 11.046679 32 H 5.000880 5.242379 5.487160 5.394481 5.087093 33 H 4.300925 5.449240 6.348742 6.246646 5.236239 34 H 1.083692 2.129924 3.399033 3.891242 3.398481 35 H 3.395661 2.136467 1.090340 2.177336 3.375210 36 H 3.941834 4.849324 4.837250 3.896176 2.686408 37 H 7.271328 8.464614 9.143554 8.790748 7.676053 38 H 8.982579 10.073996 10.556082 10.065335 9.008805 39 H 11.047762 12.030864 12.344906 11.763740 10.797966 40 H 9.906014 10.603613 10.429529 9.568285 8.830250 41 H 7.502478 8.287411 8.206359 7.353088 6.492080 42 H 4.066284 5.018361 5.097782 4.181093 2.926673 43 H 4.459115 5.692921 6.155395 5.497337 4.179769 21 22 23 24 25 21 C 0.000000 22 C 1.380718 0.000000 23 C 3.785438 2.420462 0.000000 24 C 3.524360 2.221805 1.406167 0.000000 25 C 4.804007 3.604220 2.555916 1.470548 0.000000 26 C 6.020045 4.726738 3.019093 2.506609 1.400875 27 C 7.219119 5.984552 4.403873 3.775221 2.420137 28 C 7.414028 6.329543 5.216923 4.262299 2.791977 29 C 6.472011 5.548945 4.971846 3.755160 2.420694 30 C 5.105825 4.165192 3.797329 2.477012 1.401697 31 C 8.794196 7.743634 6.621173 5.691919 4.221622 32 H 6.597233 7.805901 9.843203 10.006392 11.352110 33 H 4.647378 5.272298 6.604798 7.214245 8.659251 34 H 3.873219 4.587537 6.222297 6.565558 7.934129 35 H 6.005277 7.060093 9.141250 8.879265 9.913629 36 H 1.085372 2.089706 4.455492 3.866119 4.926022 37 H 4.832071 3.483716 1.081857 2.240729 2.943580 38 H 6.202777 4.841553 2.712824 2.746660 2.167436 39 H 8.153737 6.872800 5.057082 4.651603 3.403791 40 H 6.954537 6.191982 5.917808 4.623418 3.405011 41 H 4.477309 3.778337 4.072504 2.667567 2.149516 42 H 2.693562 3.888840 6.089117 5.900929 7.097111 43 H 2.771054 3.487397 5.207635 5.386258 6.701457 26 27 28 29 30 26 C 0.000000 27 C 1.385620 0.000000 28 C 2.409282 1.400740 0.000000 29 C 2.792150 2.429392 1.401614 0.000000 30 C 2.417977 2.790910 2.408436 1.384524 0.000000 31 C 3.715443 2.449504 1.429645 2.451193 3.715251 32 H 12.487854 13.739272 13.959132 12.959399 11.629535 33 H 9.508434 10.860119 11.418911 10.730320 9.361636 34 H 8.930275 10.211877 10.596989 9.780152 8.436475 35 H 11.151566 12.177958 12.097916 10.972162 9.827905 36 H 6.252521 7.325343 7.314245 6.223307 4.923546 37 H 2.884886 4.218199 5.267023 5.308187 4.319886 38 H 1.084429 2.128856 3.384391 3.876455 3.408924 39 H 2.147262 1.084315 2.158279 3.411393 3.875212 40 H 3.876624 3.411198 2.158864 1.084490 2.147332 41 H 3.397015 3.874971 3.394901 2.145416 1.084123 42 H 8.301224 9.452222 9.561136 8.541863 7.253963 43 H 7.710732 8.961422 9.318479 8.508902 7.183395 31 32 33 34 35 31 C 0.000000 32 H 15.319788 0.000000 33 H 12.837620 4.164449 0.000000 34 H 11.983240 5.223991 3.852582 0.000000 35 H 13.304837 6.127624 7.329849 4.260491 0.000000 36 H 8.631947 6.781872 5.425880 4.510638 5.821128 37 H 6.598465 10.682240 7.213502 6.969573 10.068109 38 H 4.576445 12.487536 9.237359 8.838514 11.424759 39 H 2.672264 14.623841 11.576379 11.019778 13.140143 40 H 2.674155 13.303349 11.360885 10.302825 11.099174 41 H 4.593662 10.882849 8.935553 7.894781 8.976203 42 H 10.884944 4.586779 3.829306 4.541651 6.136579 43 H 10.693317 5.131895 2.758346 4.519675 7.238558 36 37 38 39 40 36 H 0.000000 37 H 5.534173 0.000000 38 H 6.607781 2.211045 0.000000 39 H 8.326329 4.659042 2.450597 0.000000 40 H 6.547875 6.333902 4.960891 4.306020 0.000000 41 H 4.114915 4.805103 4.303110 4.959283 2.478253 42 H 2.668501 7.063065 8.474743 10.385811 8.879818 43 H 3.314917 6.035563 7.673485 9.783831 9.040642 41 42 43 41 H 0.000000 42 H 6.513727 0.000000 43 H 6.670623 1.782818 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): 0.3167206 0.0585114 0.0553906 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 2805.6516625243 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000161 -0.000083 0.000026 Rot= 1.000000 0.000001 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1514. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2162 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2298 1846. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291549 A.U. after 6 cycles NFock= 6 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 -0.000000466 0.000001032 -0.000004010 2 9 -0.000002689 -0.000000243 0.000000779 3 9 -0.000002439 0.000000107 -0.000001450 4 8 0.000002830 0.000003645 0.000000091 5 1 -0.000003646 -0.000000669 0.000002195 6 7 -0.000003012 -0.000000505 -0.000000427 7 7 -0.000002865 0.000002219 0.000001792 8 7 -0.000000563 0.000002522 -0.000002045 9 7 -0.000001688 0.000001008 0.000006004 10 7 0.000002733 0.000000237 -0.000001184 11 6 -0.000000677 -0.000005377 0.000002181 12 6 0.000000171 -0.000000418 -0.000001777 13 6 0.000003936 0.000001603 -0.000001836 14 6 -0.000006699 -0.000006791 -0.000000405 15 6 -0.000001300 0.000004817 -0.000004052 16 6 -0.000001683 -0.000003786 0.000000966 17 6 0.000001327 0.000002410 0.000003102 18 6 -0.000003018 -0.000001290 -0.000000999 19 6 -0.000002822 -0.000003071 -0.000002336 20 6 0.000002777 -0.000001263 0.000003418 21 6 0.000001877 0.000001410 0.000002783 22 6 0.000003247 -0.000003656 -0.000003860 23 6 0.000001277 -0.000002002 0.000004117 24 6 0.000001470 0.000003634 -0.000004869 25 6 0.000001499 -0.000000461 -0.000000195 26 6 0.000000431 0.000001625 0.000003113 27 6 0.000002590 -0.000000355 -0.000002321 28 6 0.000001631 0.000001377 0.000000303 29 6 0.000001922 -0.000001479 -0.000000426 30 6 0.000001044 0.000002036 0.000001147 31 6 0.000002141 0.000001701 0.000002731 32 1 -0.000001954 -0.000000398 -0.000000599 33 1 -0.000000683 -0.000001184 -0.000001905 34 1 -0.000000424 -0.000000167 -0.000001098 35 1 -0.000000339 0.000000581 0.000000407 36 1 -0.000000933 -0.000000446 0.000000217 37 1 0.000000864 0.000000668 0.000000438 38 1 0.000001502 0.000000118 0.000000179 39 1 0.000001986 0.000000516 0.000001174 40 1 0.000001473 0.000001111 0.000000451 41 1 0.000001104 0.000000175 -0.000000031 42 1 -0.000001697 0.000000247 -0.000000459 43 1 -0.000000235 -0.000001237 -0.000001303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006791 RMS 0.000002241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004356 RMS 0.000001177 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= -3.00D-09 DEPred=-2.34D-09 R= 1.28D+00 Trust test= 1.28D+00 RLast= 7.94D-04 DXMaxT set to 1.40D-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 --- 0.00064 0.00324 0.00364 0.00661 0.01141 Eigenvalues --- 0.01200 0.01488 0.01544 0.01706 0.01796 Eigenvalues --- 0.01819 0.01878 0.02036 0.02074 0.02077 Eigenvalues --- 0.02087 0.02138 0.02142 0.02150 0.02179 Eigenvalues --- 0.02181 0.02209 0.02214 0.02223 0.02257 Eigenvalues --- 0.02300 0.02332 0.02388 0.02466 0.02496 Eigenvalues --- 0.02534 0.02945 0.03701 0.04763 0.05028 Eigenvalues --- 0.05529 0.06255 0.06588 0.07248 0.07423 Eigenvalues --- 0.07736 0.08491 0.09453 0.11861 0.12849 Eigenvalues --- 0.15183 0.15659 0.15891 0.15982 0.16000 Eigenvalues --- 0.16003 0.16006 0.16011 0.16061 0.16112 Eigenvalues --- 0.16172 0.16672 0.19488 0.21993 0.22046 Eigenvalues --- 0.22405 0.23013 0.23571 0.23683 0.23810 Eigenvalues --- 0.23882 0.24050 0.24426 0.24940 0.24991 Eigenvalues --- 0.25076 0.25178 0.25450 0.25857 0.26299 Eigenvalues --- 0.27769 0.28197 0.32201 0.33266 0.34377 Eigenvalues --- 0.34741 0.34964 0.35105 0.35265 0.35322 Eigenvalues --- 0.35372 0.35444 0.35455 0.35530 0.35762 Eigenvalues --- 0.35826 0.35925 0.36469 0.38685 0.40030 Eigenvalues --- 0.40198 0.40987 0.41719 0.41861 0.42478 Eigenvalues --- 0.43271 0.44468 0.45186 0.45677 0.46275 Eigenvalues --- 0.46587 0.46707 0.46984 0.47451 0.48588 Eigenvalues --- 0.49278 0.51541 0.51644 0.52404 0.52536 Eigenvalues --- 0.54076 0.54451 0.55780 0.56084 0.57564 Eigenvalues --- 0.60912 0.68472 1.26982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-8.96225375D-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: 1.51878 -0.20799 -0.31079 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 -0.00001 0.00000 -0.00000 3.34343 R2 3.17659 0.00000 -0.00001 0.00001 0.00000 3.17660 R3 2.54548 0.00000 0.00001 -0.00000 0.00000 2.54548 R4 2.59569 -0.00000 -0.00001 0.00000 -0.00001 2.59568 R5 1.82648 0.00000 0.00000 0.00000 0.00001 1.82649 R6 2.65765 -0.00000 0.00001 -0.00001 -0.00000 2.65765 R7 2.56699 -0.00000 0.00000 -0.00000 -0.00000 2.56699 R8 2.49464 -0.00000 0.00001 -0.00001 0.00000 2.49464 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 -0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 -0.00001 0.00001 -0.00000 2.54315 R12 2.72193 -0.00000 0.00000 -0.00001 -0.00000 2.72193 R13 2.53590 0.00000 0.00000 -0.00000 0.00000 2.53590 R14 2.52459 -0.00000 -0.00000 -0.00000 -0.00000 2.52458 R15 2.19595 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92583 0.00000 0.00001 0.00000 0.00001 2.92584 R19 2.05570 0.00000 0.00000 -0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 -0.00000 0.00000 2.06484 R21 2.95116 0.00000 -0.00003 0.00002 -0.00001 2.95115 R22 2.79248 0.00000 -0.00000 0.00000 0.00000 2.79248 R23 2.64216 0.00000 -0.00000 0.00000 -0.00000 2.64216 R24 2.63742 -0.00000 0.00000 -0.00001 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63761 -0.00000 -0.00001 0.00000 -0.00001 2.63760 R28 2.61840 -0.00000 0.00000 -0.00001 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 0.00000 2.58818 R31 2.60918 -0.00000 -0.00000 -0.00000 -0.00000 2.60918 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65727 0.00000 0.00001 -0.00000 0.00001 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 0.00000 2.04441 R35 2.77893 0.00000 -0.00001 0.00001 -0.00000 2.77893 R36 2.64727 0.00000 -0.00000 0.00000 -0.00000 2.64727 R37 2.64882 0.00000 -0.00000 0.00000 -0.00000 2.64882 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 R40 2.64701 0.00000 -0.00000 0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 -0.00000 0.00000 -0.00000 2.64866 R43 2.70164 0.00000 0.00001 -0.00000 0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90738 -0.00000 -0.00002 0.00000 -0.00001 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11303 -0.00000 0.00001 -0.00001 0.00000 2.11303 A7 2.25323 -0.00000 -0.00001 0.00000 -0.00001 2.25322 A8 1.95708 -0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01032 0.00000 -0.00000 0.00001 0.00000 2.01033 A10 2.15148 -0.00000 -0.00000 0.00000 -0.00000 2.15148 A11 2.12136 -0.00000 0.00001 -0.00001 0.00000 2.12136 A12 1.92512 0.00000 -0.00000 0.00000 -0.00000 1.92512 A13 2.21694 -0.00000 0.00000 -0.00001 -0.00000 2.21694 A14 2.14112 0.00000 0.00000 0.00001 0.00001 2.14112 A15 1.95353 -0.00000 0.00000 0.00000 0.00000 1.95353 A16 1.87895 0.00000 -0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 -0.00001 0.00000 -0.00001 1.90908 A18 1.92257 -0.00000 0.00000 -0.00001 -0.00001 1.92257 A19 1.88517 0.00000 0.00001 -0.00001 0.00001 1.88517 A20 1.91453 0.00000 -0.00000 0.00001 0.00000 1.91453 A21 1.83691 0.00000 -0.00000 0.00000 -0.00000 1.83691 A22 1.95696 0.00000 -0.00001 -0.00000 -0.00001 1.95695 A23 1.95688 -0.00000 -0.00000 -0.00000 -0.00000 1.95688 A24 1.93414 -0.00000 -0.00001 -0.00000 -0.00001 1.93413 A25 1.93552 -0.00000 -0.00004 0.00001 -0.00003 1.93549 A26 1.84560 0.00000 0.00006 -0.00000 0.00006 1.84566 A27 2.09316 -0.00000 0.00001 -0.00001 -0.00001 2.09315 A28 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A29 2.05977 0.00000 -0.00001 0.00001 0.00000 2.05977 A30 2.07202 -0.00000 0.00001 -0.00000 0.00000 2.07202 A31 2.13922 0.00000 -0.00000 -0.00000 -0.00001 2.13921 A32 2.07048 -0.00000 0.00000 0.00001 0.00001 2.07049 A33 2.06355 -0.00000 -0.00000 0.00000 -0.00000 2.06355 A34 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12859 0.00000 0.00000 0.00000 0.00000 2.12859 A36 2.08160 -0.00000 -0.00000 -0.00000 -0.00001 2.08159 A37 2.05895 0.00000 0.00000 0.00001 0.00001 2.05896 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06677 0.00000 0.00001 0.00001 0.00001 2.06679 A40 2.04366 0.00000 -0.00000 0.00001 0.00001 2.04366 A41 2.08523 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-0.00000 2.10974 A60 2.06902 0.00000 0.00000 -0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 -0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 -0.00000 -0.00000 0.00000 -0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 -0.00000 0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 -0.00000 0.00000 -0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 0.00000 2.07954 A72 2.09809 0.00000 -0.00000 0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14131 -0.00000 0.00002 -0.00001 0.00001 3.14132 D1 -0.00613 -0.00000 0.00003 -0.00003 -0.00001 -0.00614 D2 3.08081 -0.00000 0.00004 -0.00004 0.00000 3.08082 D3 0.00162 0.00000 -0.00003 0.00003 0.00001 0.00162 D4 3.13742 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0.00004 -0.00002 0.00002 0.07054 D59 3.13787 0.00000 -0.00002 0.00002 -0.00000 3.13787 D60 -0.05419 0.00000 0.00000 0.00001 0.00001 -0.05418 D61 0.05295 0.00000 -0.00005 0.00004 -0.00001 0.05295 D62 -3.13911 0.00000 -0.00002 0.00003 0.00000 -3.13910 D63 -3.10803 -0.00000 0.00003 -0.00002 0.00001 -3.10803 D64 0.08544 -0.00000 0.00003 -0.00003 -0.00000 0.08543 D65 0.08477 -0.00000 0.00000 -0.00001 -0.00001 0.08477 D66 -3.00494 -0.00000 0.00000 -0.00002 -0.00002 -3.00496 D67 -0.03661 0.00000 0.00001 -0.00001 0.00001 -0.03661 D68 3.05053 0.00000 0.00001 0.00001 0.00002 3.05056 D69 3.06271 0.00000 -0.00003 0.00004 0.00000 3.06271 D70 -0.04077 0.00000 -0.00003 0.00002 -0.00001 -0.04078 D71 0.08298 -0.00000 -0.00009 0.00002 -0.00007 0.08291 D72 -3.11783 -0.00000 -0.00007 0.00002 -0.00005 -3.11789 D73 -3.06583 -0.00000 -0.00005 0.00002 -0.00003 -3.06586 D74 0.01654 -0.00000 -0.00003 0.00001 -0.00002 0.01652 D75 0.00321 -0.00000 0.00002 -0.00003 -0.00000 0.00321 D76 3.13504 -0.00000 0.00003 -0.00002 0.00000 3.13505 D77 -3.13203 0.00000 -0.00000 -0.00000 -0.00001 -3.13203 D78 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00019 D79 -3.09256 -0.00000 -0.00009 -0.00002 -0.00010 -3.09266 D80 0.04984 -0.00000 -0.00009 -0.00002 -0.00010 0.04974 D81 0.05934 -0.00000 -0.00009 -0.00002 -0.00011 0.05923 D82 -3.08144 -0.00000 -0.00009 -0.00002 -0.00011 -3.08155 D83 -3.13860 0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D84 0.00727 0.00000 -0.00001 0.00000 -0.00001 0.00726 D85 0.00219 -0.00000 -0.00000 -0.00000 -0.00000 0.00219 D86 -3.13512 -0.00000 -0.00001 0.00000 -0.00001 -3.13514 D87 3.13885 -0.00000 0.00000 -0.00000 0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 0.00000 -0.00150 D89 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 -0.00000 0.00000 3.14088 D91 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D93 3.13669 0.00000 0.00001 -0.00000 0.00001 3.13670 D94 -0.00362 0.00000 0.00001 -0.00000 0.00001 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 -0.00000 0.00000 -0.00000 0.00000 3.13931 D98 -0.00200 -0.00000 0.00000 -0.00000 0.00000 -0.00199 D99 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 -0.00000 0.00000 0.00000 0.00027 D103 0.00025 0.00000 -0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 -0.00000 0.00000 0.00000 3.14059 D105 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D106 -0.00031 0.00000 -0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000722 0.000006 NO RMS Displacement 0.000151 0.000004 NO Predicted change in Energy=-1.096573D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200658 5.357043 7.722666 2 9 0 -0.350700 7.417727 1.471328 3 9 0 2.953396 10.149479 4.813912 4 8 0 2.730794 5.925462 5.047791 5 1 0 1.786150 5.732360 4.980346 6 7 0 5.157714 6.088665 1.630886 7 7 0 4.905893 8.150352 2.524940 8 7 0 4.746187 7.199296 3.470378 9 7 0 1.883253 7.727602 8.746248 10 7 0 -0.106161 9.147297 15.941985 11 6 0 5.151110 7.434084 1.443723 12 6 0 4.894647 5.980233 2.919963 13 6 0 4.414974 7.548885 4.827871 14 6 0 2.915335 7.316927 5.135239 15 6 0 2.014735 8.094420 4.123673 16 6 0 1.193796 7.391040 3.236993 17 6 0 0.433389 8.105376 2.323843 18 6 0 0.416425 9.500940 2.307928 19 6 0 1.256336 10.198348 3.161190 20 6 0 2.045719 9.486220 4.024657 21 6 0 2.563757 7.842020 6.471024 22 6 0 2.206737 7.121578 7.593468 23 6 0 1.768927 5.504583 9.340547 24 6 0 1.643042 6.851165 9.725495 25 6 0 1.270473 7.320997 11.068237 26 6 0 1.069376 6.427862 12.128577 27 6 0 0.715237 6.893394 13.384685 28 6 0 0.557914 8.269173 13.595758 29 6 0 0.758714 9.171654 12.542322 30 6 0 1.112099 8.695771 11.291097 31 6 0 0.191728 8.753448 14.890083 32 1 0 5.338570 7.900961 0.486049 33 1 0 4.804128 5.067556 3.490846 34 1 0 1.168562 6.308294 3.199410 35 1 0 -0.300148 9.996201 1.652122 36 1 0 2.578019 8.920053 6.596227 37 1 0 1.618036 4.621558 9.947104 38 1 0 1.190672 5.359571 11.987051 39 1 0 0.561277 6.197831 14.202138 40 1 0 0.636531 10.236185 12.709546 41 1 0 1.268815 9.385419 10.469422 42 1 0 4.668960 8.597059 4.969991 43 1 0 4.999926 6.931913 5.514238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059396 0.000000 3 F 5.656404 5.436210 0.000000 4 O 2.785516 4.951115 4.236339 0.000000 5 H 2.798749 4.440697 4.571772 0.966535 0.000000 6 N 6.810964 5.668729 5.610783 4.194260 4.765846 7 N 6.491319 5.410971 3.612221 4.005741 4.648494 8 N 5.287302 5.479249 3.704424 2.858792 3.632317 9 N 2.601541 7.616497 4.740671 4.200550 4.262914 10 N 9.340484 14.575703 11.584441 11.709483 11.636157 11 C 7.241850 5.501904 4.854018 4.595995 5.169770 12 C 5.541831 5.628374 4.973741 3.035278 3.737563 13 C 4.252906 5.830543 2.983201 2.349539 3.199020 14 C 3.323655 4.909316 2.850974 1.406370 1.951897 15 C 4.525544 3.617752 2.362368 2.463962 2.522988 16 C 5.027144 2.346007 3.632059 2.790926 2.478181 17 C 6.310616 1.347011 4.090138 4.177318 3.810273 18 C 7.048032 2.372374 3.624469 5.064305 4.818730 19 C 6.718411 3.629056 2.369365 4.898044 4.851296 20 C 5.545213 4.067060 1.373577 3.767642 3.882291 21 C 2.805986 5.802675 2.867439 2.393050 2.697676 22 C 1.769269 6.641444 4.177513 2.861084 2.989185 23 C 1.680982 8.371233 6.593061 4.419285 4.366180 24 C 2.560207 8.510421 6.059666 4.890915 4.877360 25 C 3.989386 9.733356 7.067469 6.350261 6.312852 26 C 4.673168 10.796916 8.420468 7.290421 7.217665 27 C 6.051885 11.972436 9.437669 8.631522 8.551477 28 C 6.758130 12.188205 9.294875 9.125904 9.064728 29 C 6.313442 11.263834 8.093275 8.402074 8.370654 30 C 5.006572 10.010047 6.888946 7.019520 7.004408 31 C 8.181884 13.495976 10.540633 10.550596 10.481986 32 H 8.287740 5.794142 5.429114 5.613607 6.125457 33 H 4.976963 6.014483 5.567913 2.731080 3.430564 34 H 4.736026 2.554460 4.532874 2.450232 1.971001 35 H 8.039112 2.585299 4.539378 6.106397 5.797418 36 H 3.755836 6.090892 2.197508 3.374695 3.660534 37 H 2.414232 9.139654 7.660990 5.190537 5.092233 38 H 4.382358 10.825537 8.803655 7.130606 7.041838 39 H 6.736324 12.821598 10.463104 9.411858 9.314421 40 H 7.149930 11.628236 8.228999 9.037188 9.019235 41 H 4.963951 9.352023 5.950328 6.595662 6.613806 42 H 4.916038 6.231248 2.318949 3.301510 4.064136 43 H 3.897854 6.723863 3.877044 2.525763 3.471646 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 2.187827 1.350505 0.000000 9 N 8.002287 6.929628 6.025803 0.000000 10 N 15.552208 14.357286 13.523349 7.599469 0.000000 11 C 1.358391 1.319925 2.080004 8.005743 15.516881 12 C 1.320107 2.205807 1.345775 6.787296 14.304245 13 C 3.592300 2.430278 1.440383 4.668536 12.104508 14 C 4.337901 3.386824 2.477422 3.777993 11.369496 15 C 4.485015 3.304220 2.947689 4.638970 12.053184 16 C 4.470840 3.855287 3.565209 5.562421 12.891515 17 C 5.183297 4.477248 4.553652 6.594855 13.668596 18 C 5.880632 4.693240 5.039414 6.837271 13.648650 19 C 5.869589 4.233009 4.611829 6.139258 12.896117 20 C 5.192113 3.494894 3.581867 5.041087 12.114791 21 C 5.764530 4.599157 3.765631 2.377566 9.926294 22 C 6.732575 5.833848 4.843007 1.341942 8.896672 23 C 8.441795 7.955699 6.796692 2.303926 7.769446 24 C 8.857597 8.011371 6.991223 1.335952 6.853954 25 C 10.280704 9.321589 8.356007 2.435664 5.383671 26 C 11.270807 10.484067 9.438138 3.713740 4.829005 27 C 12.591068 11.707929 10.706803 4.855436 3.506359 28 C 13.002728 11.894622 11.009523 5.056438 2.591694 29 C 12.162050 10.889907 10.103975 4.214267 3.508035 30 C 10.792761 9.567438 8.752696 2.829892 4.828953 31 C 14.407234 13.247031 12.392262 6.454481 1.162047 32 H 2.151227 2.099163 3.122414 8.955454 16.434245 33 H 2.151078 3.232176 2.132626 6.574695 13.992359 34 H 4.292067 4.220868 3.696851 5.769976 13.117090 35 H 6.712492 5.592122 6.049316 7.761469 14.316370 36 H 6.271060 4.752558 4.175271 2.554845 9.726236 37 H 9.156485 8.851605 7.640553 3.340645 7.706735 38 H 11.113918 10.541483 9.410632 4.073088 5.627623 39 H 13.385647 12.611304 11.562314 5.818467 3.488823 40 H 12.664113 11.238521 10.558134 4.853353 3.490835 41 H 10.203521 8.824314 8.115286 2.468849 5.647673 42 H 4.204825 2.496790 2.051474 4.772445 11.978697 43 H 3.976983 3.229448 2.076835 4.559897 11.820235 11 12 13 14 15 11 C 0.000000 12 C 2.087759 0.000000 13 C 3.465189 2.516121 0.000000 14 C 4.317373 3.257587 1.548289 0.000000 15 C 4.177921 3.769960 2.560206 1.561679 0.000000 16 C 4.344882 3.973309 3.596081 2.563694 1.398172 17 C 4.845837 4.977391 4.736334 3.832187 2.395864 18 C 5.237937 5.729262 5.113612 4.359834 2.798182 19 C 5.075442 5.575660 4.446850 3.866747 2.434760 20 C 4.529452 4.650665 3.164141 2.587559 1.395662 21 C 5.668736 4.637815 2.492566 1.477719 2.423879 22 C 6.825420 5.510823 3.564748 2.565767 3.608707 23 C 8.804656 7.156833 5.616492 4.720535 5.829533 24 C 9.012995 7.592544 5.670727 4.786033 5.750152 25 C 10.378025 9.018128 6.991565 6.156789 7.027025 26 C 11.482122 9.981565 8.108639 7.287302 8.231015 27 C 12.749741 11.305385 9.345415 8.548285 9.428547 28 C 13.017940 11.748152 9.605809 8.834284 9.585054 29 C 12.061973 10.949013 8.689901 7.934476 8.579725 30 C 10.718034 9.579024 7.348308 6.561056 7.249024 31 C 14.392386 13.156441 10.978838 10.229301 10.939527 32 H 1.081784 3.132124 4.452910 5.275238 4.931290 33 H 3.148263 1.080315 2.845360 3.366191 4.164504 34 H 4.495612 3.750923 3.837987 2.795709 2.181861 35 H 6.026947 6.687400 6.189274 5.445176 3.883814 36 H 5.947873 5.246352 2.895097 2.195058 2.666923 37 H 9.628105 7.871651 6.526765 5.665867 6.791944 38 H 11.452093 9.814109 8.151263 7.331646 8.366074 39 H 13.615141 12.087718 10.225127 9.434120 10.357850 40 H 12.456001 11.492633 9.144344 8.431201 8.955659 41 H 10.017144 9.040811 6.715525 5.953419 6.518559 42 H 3.744269 3.331865 1.087830 2.177440 2.830868 43 H 4.104159 2.765328 1.092668 2.153461 3.492343 16 17 18 19 20 16 C 0.000000 17 C 1.386484 0.000000 18 C 2.432929 1.395758 0.000000 19 C 2.809027 2.399775 1.385598 0.000000 20 C 2.394988 2.720130 2.366848 1.369608 0.000000 21 C 3.541064 4.669790 4.969347 4.268095 2.992736 22 C 4.480796 5.646377 6.066590 5.478582 4.284142 23 C 6.414271 7.601442 8.201089 7.776801 6.647461 24 C 6.526404 7.603997 7.971587 7.378569 6.293268 25 C 7.831933 8.819319 9.067776 8.414318 7.409536 26 C 8.944465 9.967514 10.310930 9.729622 8.716669 27 C 10.171152 11.130614 11.383458 10.758037 9.803217 28 C 10.415348 11.273793 11.355719 10.634365 9.762210 29 C 9.484147 10.279110 10.245409 9.450258 8.620090 30 C 8.159510 9.012262 9.045970 8.268854 7.368691 31 C 11.775178 12.585261 12.606341 11.865415 11.046797 32 H 5.000686 5.242144 5.486957 5.394349 5.087009 33 H 4.300874 5.449184 6.348711 6.246641 5.236255 34 H 1.083692 2.129931 3.399036 3.891232 3.398478 35 H 3.395666 2.136470 1.090340 2.177335 3.375217 36 H 3.941879 4.849371 4.837295 3.896199 2.686422 37 H 7.271562 8.464898 9.143810 8.790907 7.676148 38 H 8.982784 10.074250 10.556316 10.065481 9.008888 39 H 11.047998 12.031168 12.345191 11.763919 10.798065 40 H 9.906294 10.603983 10.429894 9.568527 8.830377 41 H 7.502747 8.287756 8.206698 7.353317 6.492206 42 H 4.066267 5.018358 5.097807 4.181135 2.926714 43 H 4.459066 5.692881 6.155388 5.497354 4.179794 21 22 23 24 25 21 C 0.000000 22 C 1.380717 0.000000 23 C 3.785436 2.420462 0.000000 24 C 3.524357 2.221805 1.406170 0.000000 25 C 4.804000 3.604216 2.555919 1.470546 0.000000 26 C 6.020043 4.726737 3.019093 2.506607 1.400875 27 C 7.219115 5.984550 4.403874 3.775219 2.420137 28 C 7.414020 6.329540 5.216927 4.262298 2.791978 29 C 6.471998 5.548940 4.971851 3.755159 2.420694 30 C 5.105811 4.165186 3.797334 2.477011 1.401697 31 C 8.794190 7.743633 6.621180 5.691921 4.221625 32 H 6.597196 7.805845 9.843125 10.006316 11.352025 33 H 4.647406 5.272282 6.604729 7.214193 8.659190 34 H 3.873285 4.587699 6.222535 6.565792 7.934380 35 H 6.005352 7.060277 9.141530 8.879560 9.913969 36 H 1.085372 2.089701 4.455486 3.866109 4.926005 37 H 4.832070 3.483716 1.081857 2.240733 2.943588 38 H 6.202779 4.841553 2.712820 2.746657 2.167436 39 H 8.153736 6.872800 5.057082 4.651602 3.403792 40 H 6.954523 6.191977 5.917815 4.623417 3.405011 41 H 4.477292 3.778331 4.072512 2.667568 2.149516 42 H 2.693522 3.888729 6.088953 5.900775 7.096946 43 H 2.771039 3.487273 5.207424 5.386082 6.701276 26 27 28 29 30 26 C 0.000000 27 C 1.385620 0.000000 28 C 2.409282 1.400739 0.000000 29 C 2.792148 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408437 1.384525 0.000000 31 C 3.715445 2.449507 1.429648 2.451194 3.715253 32 H 12.487774 13.739185 13.959037 12.959300 11.629439 33 H 9.508376 10.860054 11.418841 10.730248 9.361568 34 H 8.930517 10.212133 10.597263 9.780430 8.436743 35 H 11.151894 12.178319 12.098319 10.972580 9.828296 36 H 6.252513 7.325331 7.314226 6.223281 4.923518 37 H 2.884889 4.218204 5.267032 5.308198 4.319896 38 H 1.084430 2.128857 3.384391 3.876453 3.408923 39 H 2.147263 1.084316 2.158278 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084490 2.147333 41 H 3.397015 3.874970 3.394902 2.145417 1.084124 42 H 8.301070 9.452061 9.560965 8.541684 7.253784 43 H 7.710562 8.961249 9.318299 8.508718 7.183210 31 32 33 34 35 31 C 0.000000 32 H 15.319690 0.000000 33 H 12.837548 4.164447 0.000000 34 H 11.983522 5.223781 3.852493 0.000000 35 H 13.305261 6.127389 7.329808 4.260501 0.000000 36 H 8.631929 6.781848 5.425927 4.510678 5.821178 37 H 6.598478 10.682155 7.213416 6.969826 10.068413 38 H 4.576448 12.487465 9.237308 8.838732 11.425044 39 H 2.672267 14.623758 11.576317 11.020028 13.140493 40 H 2.674154 13.303245 11.360811 10.303110 11.099621 41 H 4.593664 10.882751 8.935486 7.895050 8.976607 42 H 10.884773 4.586793 3.829300 4.541606 6.136602 43 H 10.693139 5.131902 2.758311 4.519588 7.238548 36 37 38 39 40 36 H 0.000000 37 H 5.534167 0.000000 38 H 6.607779 2.211038 0.000000 39 H 8.326322 4.659044 2.450598 0.000000 40 H 6.547844 6.333915 4.960890 4.306018 0.000000 41 H 4.114878 4.805116 4.303109 4.959284 2.478254 42 H 2.668520 7.062889 8.474606 10.385658 8.879636 43 H 3.314971 6.035331 7.673330 9.783665 9.040459 41 42 43 41 H 0.000000 42 H 6.513542 0.000000 43 H 6.670437 1.782822 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): 0.3167295 0.0585106 0.0553899 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 2805.6510497145 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000054 -0.000021 -0.000004 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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 2427 2032. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3060 2928. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291549 A.U. after 6 cycles NFock= 6 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 -0.000000260 0.000000543 -0.000002941 2 9 -0.000002570 -0.000000382 0.000001424 3 9 -0.000000925 0.000000850 -0.000000897 4 8 0.000000215 0.000002389 0.000000332 5 1 -0.000001315 -0.000000667 0.000001296 6 7 -0.000002936 -0.000000273 0.000000793 7 7 -0.000002824 0.000001183 0.000001229 8 7 -0.000000517 0.000001948 -0.000000279 9 7 -0.000001316 0.000000309 0.000004616 10 7 0.000002131 0.000000715 0.000000089 11 6 0.000000031 -0.000004357 0.000000312 12 6 -0.000000628 -0.000001176 -0.000003165 13 6 0.000003611 0.000001821 -0.000002834 14 6 -0.000002619 -0.000006141 0.000000165 15 6 -0.000002892 0.000006084 -0.000004846 16 6 -0.000001418 -0.000003182 0.000001255 17 6 0.000000700 -0.000000376 0.000001855 18 6 -0.000002446 0.000000957 -0.000000609 19 6 -0.000001276 -0.000002253 -0.000001344 20 6 -0.000000495 -0.000002727 0.000002505 21 6 0.000000693 0.000001389 0.000004104 22 6 0.000002384 -0.000002151 -0.000004457 23 6 0.000000771 -0.000000937 0.000004382 24 6 0.000001902 0.000002186 -0.000005500 25 6 0.000001068 -0.000001141 0.000001001 26 6 0.000000627 0.000001024 0.000003085 27 6 0.000002407 -0.000001505 -0.000001563 28 6 0.000001062 0.000002051 0.000001502 29 6 0.000002026 -0.000000483 -0.000001206 30 6 0.000000772 0.000002901 0.000001664 31 6 0.000003327 0.000000615 0.000000241 32 1 -0.000002037 -0.000000277 -0.000000353 33 1 -0.000000630 -0.000000675 -0.000001516 34 1 -0.000000196 0.000000090 -0.000000638 35 1 -0.000000216 0.000000067 0.000000451 36 1 -0.000000372 -0.000000748 -0.000000457 37 1 0.000000963 0.000000835 0.000000374 38 1 0.000001465 0.000000667 0.000000488 39 1 0.000002019 0.000000710 0.000000783 40 1 0.000001584 0.000000821 0.000000281 41 1 0.000001078 0.000000004 0.000000178 42 1 -0.000001814 -0.000000291 -0.000000711 43 1 -0.000001134 -0.000000420 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006141 RMS 0.000001967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003671 RMS 0.000000920 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= -1.59D-09 DEPred=-1.10D-09 R= 1.45D+00 Trust test= 1.45D+00 RLast= 5.18D-04 DXMaxT set to 1.40D-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 --- 0.00061 0.00249 0.00409 0.00640 0.01149 Eigenvalues --- 0.01204 0.01493 0.01550 0.01702 0.01796 Eigenvalues --- 0.01819 0.01882 0.02033 0.02075 0.02076 Eigenvalues --- 0.02102 0.02138 0.02143 0.02148 0.02179 Eigenvalues --- 0.02182 0.02208 0.02214 0.02221 0.02232 Eigenvalues --- 0.02305 0.02330 0.02398 0.02480 0.02495 Eigenvalues --- 0.02548 0.03032 0.03685 0.04764 0.05020 Eigenvalues --- 0.05513 0.06266 0.06621 0.07187 0.07361 Eigenvalues --- 0.07695 0.08491 0.09498 0.11507 0.12698 Eigenvalues --- 0.14797 0.15711 0.15903 0.15956 0.15987 Eigenvalues --- 0.16002 0.16007 0.16013 0.16019 0.16073 Eigenvalues --- 0.16221 0.16602 0.19454 0.21884 0.22056 Eigenvalues --- 0.22398 0.23002 0.23360 0.23637 0.23798 Eigenvalues --- 0.23873 0.23989 0.24361 0.24927 0.24974 Eigenvalues --- 0.25084 0.25200 0.25452 0.25867 0.26682 Eigenvalues --- 0.27762 0.28203 0.32264 0.32943 0.34380 Eigenvalues --- 0.34648 0.34881 0.34973 0.35241 0.35324 Eigenvalues --- 0.35368 0.35390 0.35447 0.35529 0.35783 Eigenvalues --- 0.35846 0.35900 0.36506 0.38249 0.40192 Eigenvalues --- 0.40265 0.40926 0.41468 0.41866 0.42478 Eigenvalues --- 0.43251 0.44445 0.45349 0.45665 0.46563 Eigenvalues --- 0.46699 0.46735 0.47182 0.47483 0.48947 Eigenvalues --- 0.49325 0.51169 0.51743 0.52378 0.52893 Eigenvalues --- 0.53853 0.54470 0.55551 0.57123 0.57620 Eigenvalues --- 0.60951 0.66271 1.27132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.98794547D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.13529075D-04 Quartic linear search produced a step of 0.22635. Iteration 1 RMS(Cart)= 0.00013266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34343 -0.00000 -0.00000 -0.00000 -0.00000 3.34343 R2 3.17660 0.00000 0.00000 0.00001 0.00001 3.17660 R3 2.54548 0.00000 0.00000 0.00000 0.00000 2.54548 R4 2.59568 0.00000 -0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 -0.00001 -0.00001 2.65765 R7 2.56699 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 -0.00000 0.00000 0.00000 2.54315 R12 2.72193 -0.00000 -0.00000 -0.00000 -0.00000 2.72192 R13 2.53590 0.00000 0.00000 0.00001 0.00001 2.53591 R14 2.52458 -0.00000 -0.00000 -0.00000 -0.00001 2.52458 R15 2.19595 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92584 0.00000 0.00000 0.00001 0.00001 2.92585 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95115 0.00000 -0.00000 0.00001 0.00001 2.95115 R22 2.79248 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 0.00000 0.00000 2.64216 R24 2.63742 -0.00000 -0.00000 -0.00001 -0.00001 2.63741 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 -0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 0.00000 0.00000 2.58819 R31 2.60918 -0.00000 -0.00000 -0.00000 -0.00000 2.60917 R32 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77893 0.00000 -0.00000 0.00000 0.00000 2.77893 R36 2.64727 0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64882 0.00000 -0.00000 0.00000 0.00000 2.64882 R38 2.61844 -0.00000 -0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04928 R40 2.64701 0.00000 -0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 -0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55442 -0.00000 -0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 -0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78741 A4 1.78572 -0.00000 -0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11303 -0.00000 0.00000 -0.00000 -0.00000 2.11303 A7 2.25322 0.00000 -0.00000 -0.00000 -0.00000 2.25322 A8 1.95708 -0.00000 -0.00000 -0.00000 -0.00000 1.95707 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 -0.00000 0.00000 0.00000 2.15148 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 -0.00000 -0.00000 -0.00000 1.92512 A13 2.21694 -0.00000 -0.00000 -0.00001 -0.00001 2.21693 A14 2.14112 0.00000 0.00000 0.00001 0.00001 2.14113 A15 1.95353 0.00000 0.00000 0.00000 0.00000 1.95353 A16 1.87895 0.00000 0.00000 0.00000 0.00001 1.87895 A17 1.90908 -0.00000 -0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 -0.00000 -0.00000 -0.00001 -0.00001 1.92256 A19 1.88517 -0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91453 0.00000 0.00000 0.00001 0.00001 1.91454 A21 1.83691 0.00000 -0.00000 0.00000 0.00000 1.83691 A22 1.95695 0.00000 -0.00000 -0.00000 -0.00000 1.95695 A23 1.95688 -0.00000 -0.00000 -0.00000 -0.00000 1.95688 A24 1.93413 -0.00000 -0.00000 -0.00001 -0.00002 1.93411 A25 1.93549 -0.00000 -0.00001 -0.00002 -0.00002 1.93547 A26 1.84566 0.00000 0.00001 0.00002 0.00004 1.84569 A27 2.09315 -0.00000 -0.00000 -0.00001 -0.00001 2.09314 A28 2.12896 0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05977 0.00000 0.00000 0.00001 0.00001 2.05978 A30 2.07202 -0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13921 0.00000 -0.00000 0.00000 0.00000 2.13921 A32 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A33 2.06355 -0.00000 -0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 -0.00000 -0.00000 -0.00000 2.08994 A35 2.12859 0.00000 0.00000 0.00000 0.00001 2.12860 A36 2.08159 -0.00000 -0.00000 -0.00001 -0.00001 2.08158 A37 2.05896 0.00000 0.00000 0.00001 0.00001 2.05898 A38 2.14140 -0.00000 -0.00000 -0.00000 -0.00000 2.14140 A39 2.06679 0.00000 0.00000 0.00001 0.00001 2.06680 A40 2.04366 0.00000 0.00000 0.00001 0.00001 2.04367 A41 2.08524 -0.00000 0.00000 -0.00000 0.00000 2.08524 A42 2.15369 -0.00000 -0.00000 -0.00001 -0.00001 2.15368 A43 2.22808 -0.00000 -0.00000 -0.00001 -0.00001 2.22807 A44 2.04214 0.00000 0.00000 0.00001 0.00001 2.04215 A45 2.01294 0.00000 -0.00000 0.00000 0.00000 2.01294 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12356 0.00000 -0.00000 -0.00000 -0.00000 2.12355 A49 1.95037 -0.00000 -0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 -0.00000 0.00001 0.00001 2.09879 A51 2.23401 0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99487 0.00000 0.00000 0.00001 0.00001 1.99488 A53 2.10046 0.00000 -0.00000 0.00000 0.00000 2.10046 A54 2.18781 -0.00000 0.00000 -0.00001 -0.00001 2.18780 A55 2.12211 0.00000 -0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 0.00000 2.07963 A57 2.08145 -0.00000 -0.00000 -0.00000 -0.00000 2.08145 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 -0.00000 -0.00000 -0.00000 -0.00000 2.10973 A60 2.06902 -0.00000 0.00000 0.00000 0.00000 2.06903 A61 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 -0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.09328 -0.00000 -0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 -0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 -0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 -0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 -0.00000 0.00000 0.00000 2.09809 A73 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14132 -0.00000 0.00000 -0.00001 -0.00001 3.14131 D1 -0.00614 -0.00000 -0.00000 -0.00001 -0.00001 -0.00615 D2 3.08082 -0.00000 0.00000 -0.00001 -0.00001 3.08081 D3 0.00162 0.00000 0.00000 0.00001 0.00001 0.00163 D4 3.13742 0.00000 0.00000 -0.00001 -0.00001 3.13741 D5 -2.86426 -0.00000 -0.00003 -0.00002 -0.00005 -2.86431 D6 -0.76007 -0.00000 -0.00004 -0.00003 -0.00007 -0.76014 D7 1.31313 0.00000 -0.00002 -0.00000 -0.00003 1.31310 D8 0.00215 -0.00000 -0.00000 -0.00000 -0.00000 0.00215 D9 3.13614 0.00000 -0.00000 0.00001 0.00000 3.13614 D10 -0.00504 0.00000 0.00000 -0.00001 -0.00001 -0.00505 D11 3.13802 0.00000 -0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00002 -0.00002 -0.00467 D13 -3.10793 -0.00000 0.00000 -0.00001 -0.00000 -3.10793 D14 0.00153 0.00000 -0.00000 0.00001 0.00001 0.00154 D15 -3.13260 -0.00000 0.00000 0.00001 0.00001 -3.13260 D16 0.00643 0.00000 -0.00000 0.00002 0.00002 0.00645 D17 -3.13655 0.00000 0.00000 0.00001 0.00001 -3.13655 D18 3.10573 -0.00000 -0.00000 0.00001 0.00000 3.10573 D19 -0.03725 -0.00000 -0.00000 -0.00000 -0.00001 -0.03726 D20 1.78165 0.00000 -0.00001 0.00001 -0.00001 1.78164 D21 -0.33359 0.00000 -0.00001 0.00001 0.00000 -0.33359 D22 -2.41291 -0.00000 -0.00001 0.00000 -0.00001 -2.41292 D23 -1.31349 0.00000 -0.00001 0.00002 0.00001 -1.31348 D24 2.85447 0.00000 -0.00001 0.00003 0.00002 2.85448 D25 0.77515 -0.00000 -0.00001 0.00002 0.00001 0.77515 D26 0.00910 0.00000 0.00000 0.00001 0.00001 0.00911 D27 -3.08023 0.00000 -0.00000 0.00001 0.00001 -3.08022 D28 -0.00797 -0.00000 -0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D30 1.14856 0.00000 0.00001 -0.00006 -0.00005 1.14850 D31 -0.97058 0.00000 0.00001 -0.00005 -0.00004 -0.97062 D32 -3.01483 -0.00000 0.00000 -0.00007 -0.00006 -3.01489 D33 -3.04479 0.00000 0.00001 -0.00006 -0.00005 -3.04484 D34 1.11925 0.00000 0.00001 -0.00005 -0.00004 1.11921 D35 -0.92500 -0.00000 0.00000 -0.00006 -0.00006 -0.92506 D36 -0.95405 0.00000 0.00001 -0.00006 -0.00005 -0.95409 D37 -3.07318 0.00000 0.00001 -0.00005 -0.00004 -3.07322 D38 1.16575 -0.00000 0.00000 -0.00006 -0.00006 1.16569 D39 -0.04177 -0.00000 -0.00001 -0.00002 -0.00003 -0.04180 D40 -3.12756 -0.00000 -0.00001 -0.00001 -0.00002 -3.12758 D41 2.00510 0.00000 -0.00002 -0.00002 -0.00004 2.00507 D42 -1.08069 0.00000 -0.00001 -0.00001 -0.00003 -1.08071 D43 -2.17944 -0.00000 -0.00002 -0.00003 -0.00005 -2.17949 D44 1.01795 -0.00000 -0.00002 -0.00002 -0.00004 1.01791 D45 0.10016 -0.00000 0.00003 0.00000 0.00003 0.10019 D46 -3.03415 -0.00000 0.00002 -0.00000 0.00001 -3.03413 D47 -1.94755 -0.00000 0.00003 0.00001 0.00004 -1.94751 D48 1.20132 -0.00000 0.00002 0.00000 0.00003 1.20135 D49 2.23788 0.00000 0.00003 0.00002 0.00005 2.23793 D50 -0.89642 0.00000 0.00002 0.00001 0.00004 -0.89639 D51 -3.10975 0.00000 -0.00000 0.00001 0.00001 -3.10974 D52 -0.02718 -0.00000 -0.00000 -0.00001 -0.00001 -0.02719 D53 -0.02177 0.00000 -0.00000 0.00000 0.00000 -0.02177 D54 3.06080 -0.00000 -0.00000 -0.00001 -0.00002 3.06078 D55 0.05301 -0.00000 -0.00000 -0.00001 -0.00002 0.05300 D56 -3.12584 -0.00000 0.00000 -0.00003 -0.00003 -3.12587 D57 -3.03380 0.00000 0.00000 -0.00001 -0.00001 -3.03381 D58 0.07054 -0.00000 0.00000 -0.00003 -0.00002 0.07051 D59 3.13787 0.00000 -0.00000 0.00001 0.00001 3.13788 D60 -0.05418 0.00000 0.00000 0.00002 0.00002 -0.05416 D61 0.05295 0.00000 -0.00000 0.00003 0.00003 0.05297 D62 -3.13910 0.00000 0.00000 0.00004 0.00004 -3.13907 D63 -3.10803 -0.00000 0.00000 -0.00002 -0.00002 -3.10804 D64 0.08543 -0.00000 -0.00000 -0.00002 -0.00003 0.08541 D65 0.08477 -0.00000 -0.00000 -0.00002 -0.00003 0.08474 D66 -3.00496 -0.00000 -0.00000 -0.00003 -0.00003 -3.00500 D67 -0.03661 -0.00000 0.00000 0.00000 0.00001 -0.03660 D68 3.05056 0.00000 0.00000 0.00001 0.00002 3.05057 D69 3.06271 -0.00000 0.00000 0.00000 0.00000 3.06271 D70 -0.04078 0.00000 -0.00000 0.00002 0.00002 -0.04076 D71 0.08291 -0.00000 -0.00001 -0.00002 -0.00003 0.08288 D72 -3.11789 -0.00000 -0.00001 -0.00002 -0.00003 -3.11792 D73 -3.06586 -0.00000 -0.00001 -0.00001 -0.00002 -3.06588 D74 0.01652 -0.00000 -0.00000 -0.00001 -0.00002 0.01651 D75 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D76 3.13505 -0.00000 0.00000 -0.00001 -0.00001 3.13504 D77 -3.13203 -0.00000 -0.00000 0.00002 0.00001 -3.13202 D78 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00018 D79 -3.09266 -0.00000 -0.00002 0.00015 0.00012 -3.09254 D80 0.04974 -0.00000 -0.00002 0.00014 0.00012 0.04986 D81 0.05923 -0.00000 -0.00003 0.00015 0.00013 0.05936 D82 -3.08155 -0.00000 -0.00002 0.00015 0.00012 -3.08143 D83 -3.13860 0.00000 -0.00000 0.00000 -0.00000 -3.13860 D84 0.00726 0.00000 -0.00000 0.00001 0.00001 0.00727 D85 0.00219 0.00000 -0.00000 0.00000 0.00000 0.00219 D86 -3.13514 0.00000 -0.00000 0.00002 0.00001 -3.13512 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D90 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D91 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14103 D93 3.13670 -0.00000 0.00000 -0.00001 -0.00001 3.13669 D94 -0.00361 0.00000 0.00000 -0.00001 -0.00001 -0.00362 D95 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D97 3.13931 -0.00000 0.00000 -0.00001 -0.00000 3.13931 D98 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 -0.00000 0.00000 0.00000 0.00124 D100 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 D106 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000658 0.000006 NO RMS Displacement 0.000133 0.000004 NO Predicted change in Energy=-5.152924D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200565 5.357069 7.722635 2 9 0 -0.350570 7.417782 1.471121 3 9 0 2.953292 10.149539 4.813937 4 8 0 2.730678 5.925513 5.047775 5 1 0 1.786028 5.732424 4.980350 6 7 0 5.157757 6.088546 1.631023 7 7 0 4.905892 8.150277 2.524970 8 7 0 4.746158 7.199266 3.470446 9 7 0 1.883202 7.727619 8.746257 10 7 0 -0.106033 9.147226 15.942061 11 6 0 5.151160 7.433955 1.443799 12 6 0 4.894631 5.980175 2.920093 13 6 0 4.414893 7.548917 4.827908 14 6 0 2.915236 7.316971 5.135232 15 6 0 2.014693 8.094477 4.123618 16 6 0 1.193818 7.391093 3.236881 17 6 0 0.433470 8.105431 2.323683 18 6 0 0.416516 9.500993 2.307752 19 6 0 1.256364 10.198394 3.161078 20 6 0 2.045680 9.486274 4.024615 21 6 0 2.563658 7.842060 6.471020 22 6 0 2.206657 7.121604 7.593459 23 6 0 1.768885 5.504592 9.340535 24 6 0 1.643016 6.851172 9.725497 25 6 0 1.270484 7.320987 11.068256 26 6 0 1.069557 6.427850 12.128626 27 6 0 0.715451 6.893364 13.384749 28 6 0 0.557989 8.269130 13.595808 29 6 0 0.758620 9.171613 12.542342 30 6 0 1.111974 8.695749 11.291102 31 6 0 0.191835 8.753390 14.890149 32 1 0 5.338659 7.900789 0.486111 33 1 0 4.804090 5.067520 3.491007 34 1 0 1.168605 6.308347 3.199284 35 1 0 -0.299989 9.996262 1.651879 36 1 0 2.577916 8.920091 6.596234 37 1 0 1.617995 4.621564 9.947088 38 1 0 1.190973 5.359571 11.987112 39 1 0 0.561625 6.197801 14.202227 40 1 0 0.636329 10.236134 12.709557 41 1 0 1.268561 9.385398 10.469404 42 1 0 4.668863 8.597099 4.969993 43 1 0 4.999819 6.931973 5.514323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059479 0.000000 3 F 5.656403 5.436213 0.000000 4 O 2.785502 4.951102 4.236347 0.000000 5 H 2.798724 4.440740 4.571773 0.966537 0.000000 6 N 6.810857 5.668694 5.610906 4.194220 4.765855 7 N 6.491265 5.410872 3.612349 4.005705 4.648489 8 N 5.287234 5.479204 3.704518 2.858771 3.632328 9 N 2.601544 7.616648 4.740667 4.200544 4.262898 10 N 9.340484 14.575969 11.584439 11.709476 11.636145 11 C 7.241771 5.501821 4.854158 4.595952 5.169769 12 C 5.541720 5.628354 4.973835 3.035245 3.737574 13 C 4.252868 5.830510 2.983238 2.349544 3.199033 14 C 3.323646 4.909313 2.850986 1.406366 1.951893 15 C 4.525579 3.617752 2.362369 2.463961 2.523008 16 C 5.027204 2.346009 3.632062 2.790914 2.478221 17 C 6.310689 1.347012 4.090140 4.177306 3.810309 18 C 7.048112 2.372371 3.624472 5.064299 4.818760 19 C 6.718463 3.629049 2.369365 4.898034 4.851307 20 C 5.545239 4.067064 1.373574 3.767638 3.882299 21 C 2.805986 5.802734 2.867437 2.393047 2.697660 22 C 1.769268 6.641548 4.177510 2.861073 2.989162 23 C 1.680985 8.371383 6.593060 4.419277 4.366167 24 C 2.560207 8.510591 6.059659 4.890903 4.877342 25 C 3.989386 9.733559 7.067464 6.350252 6.312837 26 C 4.673169 10.797183 8.420458 7.290413 7.217673 27 C 6.051884 11.972717 9.437660 8.631513 8.551481 28 C 6.758130 12.188450 9.294873 9.125896 9.064716 29 C 6.313441 11.264021 8.093280 8.402067 8.370623 30 C 5.006573 10.010208 6.888950 7.019512 7.004373 31 C 8.181885 13.496235 10.540632 10.550589 10.481975 32 H 8.287667 5.794037 5.429266 5.613560 6.125453 33 H 4.976832 6.014498 5.567990 2.731065 3.430589 34 H 4.736092 2.554464 4.532876 2.450215 1.971064 35 H 8.039213 2.585303 4.539376 6.106394 5.797456 36 H 3.755835 6.090956 2.197506 3.374694 3.660517 37 H 2.414239 9.139809 7.660990 5.190532 5.092223 38 H 4.382356 10.825833 8.803636 7.130595 7.041862 39 H 6.736325 12.821916 10.463092 9.411850 9.314438 40 H 7.149930 11.628393 8.229012 9.037182 9.019194 41 H 4.963951 9.352123 5.950340 6.595654 6.613752 42 H 4.916028 6.231180 2.318967 3.301512 4.064137 43 H 3.897792 6.723849 3.877054 2.525792 3.471670 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350504 0.000000 9 N 8.002239 6.929625 6.025766 0.000000 10 N 15.552132 14.357284 13.523294 7.599469 0.000000 11 C 1.358389 1.319926 2.080001 8.005728 15.516861 12 C 1.320106 2.205808 1.345776 6.787227 14.304143 13 C 3.592298 2.430275 1.440381 4.668496 12.104452 14 C 4.337903 3.386824 2.477426 3.777993 11.369497 15 C 4.485046 3.304213 2.947701 4.639036 12.053271 16 C 4.470818 3.855213 3.565174 5.562528 12.891672 17 C 5.183289 4.477174 4.553622 6.594992 13.668819 18 C 5.880656 4.693198 5.039405 6.837423 13.648903 19 C 5.869649 4.233021 4.611848 6.139371 12.896302 20 C 5.192192 3.494945 3.581912 5.041147 12.114880 21 C 5.764524 4.599170 3.765626 2.377566 9.926294 22 C 6.732521 5.833833 4.842967 1.341946 8.896675 23 C 8.441684 7.955651 6.796618 2.303928 7.769443 24 C 8.857511 8.011343 6.991160 1.335949 6.853955 25 C 10.280621 9.321568 8.355946 2.435662 5.383672 26 C 11.270678 10.484008 9.438038 3.713737 4.829006 27 C 12.590945 11.707878 10.706707 4.855433 3.506362 28 C 13.002649 11.894613 11.009465 5.056439 2.591694 29 C 12.162015 10.889937 10.103956 4.214270 3.508034 30 C 10.792729 9.567467 8.752681 2.829895 4.828953 31 C 14.407157 13.247026 12.392206 6.454482 1.162046 32 H 2.151225 2.099161 3.122410 8.955455 16.434252 33 H 2.151073 3.232179 2.132632 6.574600 13.992214 34 H 4.291980 4.220748 3.696775 5.770085 13.117251 35 H 6.712500 5.592061 6.049295 7.761652 14.316695 36 H 6.271088 4.752607 4.175292 2.554841 9.726235 37 H 9.156358 8.851549 7.640474 3.340645 7.706723 38 H 11.113746 10.541384 9.410495 4.073080 5.627626 39 H 13.385498 12.611231 11.562196 5.818464 3.488825 40 H 12.664111 11.238584 10.558146 4.853358 3.490831 41 H 10.203532 8.824383 8.115311 2.468857 5.647672 42 H 4.204828 2.496792 2.051477 4.772428 11.978670 43 H 3.976976 3.229445 2.076831 4.559797 11.820100 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465184 2.516120 0.000000 14 C 4.317374 3.257586 1.548295 0.000000 15 C 4.177936 3.769985 2.560199 1.561683 0.000000 16 C 4.344828 3.973293 3.596053 2.563690 1.398173 17 C 4.845789 4.977386 4.736304 3.832184 2.395862 18 C 5.237930 5.729278 5.113589 4.359838 2.798182 19 C 5.075490 5.575700 4.446836 3.866748 2.434751 20 C 4.529529 4.650723 3.164143 2.587562 1.395658 21 C 5.668745 4.637794 2.492553 1.477720 2.423916 22 C 6.825392 5.510755 3.564712 2.565762 3.608756 23 C 8.804582 7.156714 5.616442 4.720531 5.829592 24 C 9.012948 7.592441 5.670672 4.786026 5.750217 25 C 10.377985 9.018025 6.991509 6.156785 7.027099 26 C 11.482041 9.981418 8.108548 7.287293 8.231104 27 C 12.749668 11.305242 9.345327 8.548276 9.428639 28 C 13.017913 11.748050 9.605753 8.834284 9.585137 29 C 12.061987 10.948952 8.689878 7.934481 8.579793 30 C 10.718047 9.578969 7.348291 6.561062 7.249087 31 C 14.392364 13.156339 10.978782 10.229302 10.939614 32 H 1.081783 3.132121 4.452904 5.275239 4.931301 33 H 3.148259 1.080315 2.845366 3.366195 4.164541 34 H 4.495494 3.750856 3.837944 2.795699 2.181861 35 H 6.026918 6.687406 6.189246 5.445183 3.883817 36 H 5.947922 5.246359 2.895096 2.195064 2.666962 37 H 9.628018 7.871521 6.526717 5.665864 6.792002 38 H 11.451969 9.813922 8.151141 7.331627 8.366167 39 H 13.615043 12.087550 10.225021 9.434110 10.357951 40 H 12.456051 11.492603 9.144347 8.431212 8.955720 41 H 10.017198 9.040798 6.715545 5.953430 6.518603 42 H 3.744271 3.331870 1.087831 2.177439 2.830830 43 H 4.104152 2.765324 1.092668 2.153467 3.492342 16 17 18 19 20 16 C 0.000000 17 C 1.386485 0.000000 18 C 2.432932 1.395756 0.000000 19 C 2.809021 2.399766 1.385596 0.000000 20 C 2.394990 2.720132 2.366856 1.369609 0.000000 21 C 3.541113 4.669847 4.969413 4.268142 2.992764 22 C 4.480874 5.646472 6.066695 5.478658 4.284183 23 C 6.414372 7.601573 8.201228 7.776898 6.647512 24 C 6.526517 7.604145 7.971749 7.378685 6.293326 25 C 7.832063 8.819495 9.067971 8.414459 7.409606 26 C 8.944630 9.967738 10.311170 9.729790 8.716752 27 C 10.171322 11.130849 11.383714 10.758218 9.803305 28 C 10.415497 11.274001 11.355954 10.634537 9.762294 29 C 9.484264 10.279274 10.245602 9.450405 8.620163 30 C 8.159614 9.012406 9.046140 8.268983 7.368756 31 C 11.775333 12.585480 12.606589 11.865596 11.046885 32 H 5.000623 5.242082 5.486941 5.394402 5.087090 33 H 4.300887 5.449208 6.348746 6.246685 5.236311 34 H 1.083692 2.129932 3.399037 3.891224 3.398478 35 H 3.395673 2.136474 1.090340 2.177332 3.375222 36 H 3.941930 4.849434 4.837372 3.896262 2.686459 37 H 7.271664 8.465030 9.143950 8.791004 7.676197 38 H 8.982963 10.074494 10.556570 10.065653 9.008971 39 H 11.048186 12.031429 12.345471 11.764114 10.798160 40 H 9.906394 10.604123 10.430066 9.568663 8.830445 41 H 7.502815 8.287851 8.206820 7.353417 6.492256 42 H 4.066210 5.018292 5.097745 4.181085 2.926681 43 H 4.459055 5.692867 6.155373 5.497338 4.179787 21 22 23 24 25 21 C 0.000000 22 C 1.380715 0.000000 23 C 3.785438 2.420465 0.000000 24 C 3.524353 2.221804 1.406171 0.000000 25 C 4.803997 3.604218 2.555917 1.470547 0.000000 26 C 6.020036 4.726736 3.019092 2.506609 1.400875 27 C 7.219109 5.984549 4.403871 3.775219 2.420137 28 C 7.414020 6.329543 5.216923 4.262299 2.791979 29 C 6.472004 5.548946 4.971846 3.755160 2.420693 30 C 5.105817 4.165193 3.797331 2.477012 1.401697 31 C 8.794191 7.743637 6.621177 5.691923 4.221626 32 H 6.597213 7.805828 9.843062 10.006284 11.352004 33 H 4.647374 5.272194 6.604580 7.214060 8.659052 34 H 3.873332 4.587778 6.222645 6.565910 7.934515 35 H 6.005428 7.060403 9.141704 8.879761 9.914213 36 H 1.085372 2.089699 4.455485 3.866102 4.926001 37 H 4.832073 3.483719 1.081857 2.240732 2.943580 38 H 6.202765 4.841546 2.712818 2.746656 2.167435 39 H 8.153729 6.872799 5.057081 4.651603 3.403793 40 H 6.954533 6.191986 5.917811 4.623419 3.405012 41 H 4.477303 3.778340 4.072509 2.667568 2.149516 42 H 2.693521 3.888716 6.088933 5.900748 7.096918 43 H 2.770994 3.487193 5.207326 5.385966 6.701152 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400740 0.000000 29 C 2.792146 2.429389 1.401613 0.000000 30 C 2.417976 2.790909 2.408437 1.384524 0.000000 31 C 3.715446 2.449509 1.429648 2.451194 3.715254 32 H 12.487712 13.739134 13.959034 12.959339 11.629474 33 H 9.508191 10.859871 11.418699 10.730148 9.361477 34 H 8.930691 10.212310 10.597416 9.780548 8.436848 35 H 11.152195 12.178642 12.098617 10.972825 9.828509 36 H 6.252501 7.325321 7.314225 6.223287 4.923526 37 H 2.884885 4.218195 5.267021 5.308184 4.319886 38 H 1.084430 2.128857 3.384392 3.876452 3.408923 39 H 2.147263 1.084317 2.158278 3.411391 3.875213 40 H 3.876622 3.411195 2.158861 1.084491 2.147333 41 H 3.397015 3.874971 3.394903 2.145418 1.084124 42 H 8.301004 9.451999 9.560938 8.541694 7.253800 43 H 7.710389 8.961077 9.318167 8.508632 7.183135 31 32 33 34 35 31 C 0.000000 32 H 15.319694 0.000000 33 H 12.837405 4.164442 0.000000 34 H 11.983681 5.223651 3.852468 0.000000 35 H 13.305578 6.127346 7.329837 4.260510 0.000000 36 H 8.631928 6.781908 5.425918 4.510724 5.821265 37 H 6.598467 10.682076 7.213256 6.969939 10.068591 38 H 4.576451 12.487358 9.237083 8.838925 11.425362 39 H 2.672268 14.623682 11.576108 11.020226 13.140849 40 H 2.674152 13.303322 11.360742 10.303209 11.099840 41 H 4.593665 10.882826 8.935439 7.895117 8.976761 42 H 10.884746 4.586794 3.829310 4.541542 6.136532 43 H 10.693005 5.131894 2.758315 4.519570 7.238529 36 37 38 39 40 36 H 0.000000 37 H 5.534167 0.000000 38 H 6.607759 2.211040 0.000000 39 H 8.326309 4.659039 2.450601 0.000000 40 H 6.547858 6.333901 4.960890 4.306017 0.000000 41 H 4.114896 4.805105 4.303109 4.959285 2.478256 42 H 2.668528 7.062871 8.474507 10.385576 8.879674 43 H 3.314929 6.035240 7.673118 9.783468 9.040405 41 42 43 41 H 0.000000 42 H 6.513601 0.000000 43 H 6.670413 1.782827 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): 0.3167321 0.0585102 0.0553893 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 2805.6485405136 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000150 0.000087 -0.000057 Rot= 1.000000 -0.000002 0.000000 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3410. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3201 1118. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3410. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2800 1229. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291549 A.U. after 6 cycles NFock= 6 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 0.000000200 -0.000000243 -0.000000436 2 9 -0.000001951 -0.000000645 0.000001255 3 9 -0.000000161 0.000000949 0.000000142 4 8 -0.000002334 0.000000243 0.000000377 5 1 0.000000626 -0.000000415 0.000000806 6 7 -0.000003603 -0.000000516 0.000000348 7 7 -0.000000369 -0.000000058 -0.000000022 8 7 -0.000003017 0.000000570 -0.000000035 9 7 -0.000000311 -0.000000038 0.000001618 10 7 0.000002053 0.000001100 0.000001209 11 6 -0.000000679 -0.000001322 -0.000001333 12 6 0.000001345 -0.000001253 -0.000001906 13 6 0.000001449 0.000000102 -0.000001726 14 6 -0.000000532 -0.000001867 0.000000370 15 6 -0.000002455 0.000002862 -0.000003235 16 6 -0.000000831 -0.000001136 0.000000719 17 6 -0.000000739 -0.000001726 0.000000556 18 6 -0.000002060 0.000001587 0.000000428 19 6 -0.000000148 -0.000001105 0.000000239 20 6 -0.000001859 -0.000002147 -0.000000500 21 6 -0.000000301 0.000000146 0.000002465 22 6 0.000001259 -0.000000087 -0.000002303 23 6 0.000000568 0.000000360 0.000001948 24 6 0.000001710 0.000000581 -0.000002824 25 6 0.000000920 -0.000000665 0.000001261 26 6 0.000001072 0.000000286 0.000001335 27 6 0.000001997 -0.000000917 0.000000194 28 6 0.000001243 0.000001590 0.000001640 29 6 0.000001795 0.000000750 -0.000000780 30 6 0.000001118 0.000001932 0.000001165 31 6 0.000003357 -0.000000049 -0.000001406 32 1 -0.000002035 -0.000000367 -0.000000559 33 1 -0.000000763 -0.000000009 -0.000000879 34 1 -0.000000451 0.000000051 0.000000353 35 1 -0.000000655 -0.000000536 0.000000328 36 1 -0.000000339 -0.000000375 -0.000000809 37 1 0.000000967 0.000000596 0.000000236 38 1 0.000001335 0.000000910 0.000000697 39 1 0.000002077 0.000000795 0.000000398 40 1 0.000001694 0.000000453 0.000000096 41 1 0.000000998 0.000000106 0.000000253 42 1 -0.000001235 -0.000000590 -0.000000684 43 1 -0.000000956 0.000000097 -0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003603 RMS 0.000001276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002201 RMS 0.000000517 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= -6.26D-10 DEPred=-5.15D-10 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.55D-04 DXMaxT set to 1.40D-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 --- 0.00062 0.00244 0.00453 0.00639 0.01139 Eigenvalues --- 0.01192 0.01508 0.01547 0.01724 0.01778 Eigenvalues --- 0.01796 0.01825 0.01916 0.02044 0.02075 Eigenvalues --- 0.02077 0.02138 0.02141 0.02143 0.02173 Eigenvalues --- 0.02179 0.02182 0.02209 0.02215 0.02230 Eigenvalues --- 0.02303 0.02315 0.02392 0.02460 0.02498 Eigenvalues --- 0.02541 0.03425 0.03784 0.04778 0.04990 Eigenvalues --- 0.05531 0.06222 0.06608 0.07064 0.07364 Eigenvalues --- 0.07660 0.08492 0.09395 0.11288 0.12679 Eigenvalues --- 0.14793 0.15643 0.15842 0.15897 0.15990 Eigenvalues --- 0.16003 0.16007 0.16010 0.16019 0.16079 Eigenvalues --- 0.16156 0.16597 0.19393 0.21538 0.22053 Eigenvalues --- 0.22452 0.23024 0.23249 0.23645 0.23794 Eigenvalues --- 0.23879 0.23967 0.24303 0.24861 0.24984 Eigenvalues --- 0.25084 0.25227 0.25491 0.25870 0.26759 Eigenvalues --- 0.27633 0.28204 0.32197 0.33068 0.34416 Eigenvalues --- 0.34517 0.34814 0.34981 0.35233 0.35325 Eigenvalues --- 0.35366 0.35395 0.35447 0.35529 0.35789 Eigenvalues --- 0.35855 0.35941 0.36437 0.37165 0.39953 Eigenvalues --- 0.40361 0.41084 0.41505 0.41851 0.42479 Eigenvalues --- 0.43271 0.44581 0.45438 0.45697 0.46551 Eigenvalues --- 0.46677 0.46764 0.47289 0.47701 0.49148 Eigenvalues --- 0.49346 0.50844 0.51762 0.52395 0.53059 Eigenvalues --- 0.53632 0.54370 0.55250 0.56686 0.59100 Eigenvalues --- 0.59902 0.65849 1.27565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.48476203D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15515 0.84485 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022149 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34343 0.00000 0.00000 -0.00000 0.00000 3.34343 R2 3.17660 0.00000 -0.00001 0.00001 0.00001 3.17661 R3 2.54548 -0.00000 -0.00000 0.00001 0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00001 -0.00000 2.59568 R5 1.82649 -0.00000 -0.00000 0.00001 0.00000 1.82649 R6 2.65765 -0.00000 0.00001 -0.00001 -0.00000 2.65764 R7 2.56698 -0.00000 0.00000 -0.00001 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 -0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 -0.00000 0.00000 0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00001 -0.00000 2.72192 R13 2.53591 0.00000 -0.00001 0.00001 0.00001 2.53592 R14 2.52458 -0.00000 0.00000 -0.00001 -0.00001 2.52457 R15 2.19595 0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92585 0.00000 -0.00001 0.00003 0.00002 2.92587 R19 2.05570 -0.00000 -0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R21 2.95115 0.00000 -0.00001 0.00001 0.00000 2.95116 R22 2.79249 0.00000 -0.00000 0.00001 0.00001 2.79249 R23 2.64216 -0.00000 -0.00000 -0.00000 -0.00000 2.64216 R24 2.63741 -0.00000 0.00001 -0.00001 -0.00001 2.63740 R25 2.62008 -0.00000 -0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00001 -0.00000 2.63759 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58819 -0.00000 -0.00000 0.00000 -0.00000 2.58819 R31 2.60917 -0.00000 0.00000 -0.00001 -0.00000 2.60917 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 -0.00000 0.00001 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77893 0.00000 -0.00000 0.00001 0.00001 2.77894 R36 2.64727 0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64882 0.00000 -0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00001 -0.00000 2.61844 R39 2.04928 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 R40 2.64701 0.00000 -0.00000 0.00000 0.00000 2.64702 R41 2.04906 -0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 -0.00000 0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 -0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 -0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 -0.00001 -0.00001 1.90736 A3 1.78741 0.00000 0.00000 -0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 -0.00000 -0.00000 0.00000 0.00000 1.91617 A6 2.11303 -0.00000 0.00000 -0.00000 -0.00000 2.11303 A7 2.25322 0.00000 0.00000 -0.00000 -0.00000 2.25322 A8 1.95707 -0.00000 0.00000 -0.00000 0.00000 1.95708 A9 2.01033 0.00000 -0.00000 0.00000 0.00000 2.01033 A10 2.15148 0.00000 -0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00001 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00001 -0.00001 -0.00001 2.21692 A14 2.14113 0.00000 -0.00001 0.00002 0.00001 2.14114 A15 1.95353 0.00000 -0.00000 0.00001 0.00001 1.95354 A16 1.87895 -0.00000 -0.00000 0.00001 0.00000 1.87896 A17 1.90907 0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 -0.00000 0.00001 -0.00002 -0.00001 1.92254 A19 1.88517 -0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 0.00000 -0.00001 0.00001 0.00001 1.91455 A21 1.83691 0.00000 -0.00000 0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00001 -0.00000 1.95695 A23 1.95688 -0.00000 0.00000 -0.00000 -0.00000 1.95688 A24 1.93411 -0.00000 0.00001 -0.00004 -0.00002 1.93409 A25 1.93547 -0.00000 0.00002 -0.00005 -0.00003 1.93543 A26 1.84569 0.00000 -0.00003 0.00009 0.00006 1.84575 A27 2.09314 -0.00000 0.00001 -0.00002 -0.00001 2.09313 A28 2.12897 0.00000 -0.00000 0.00001 0.00001 2.12897 A29 2.05978 0.00000 -0.00001 0.00001 0.00001 2.05979 A30 2.07202 -0.00000 0.00000 -0.00001 -0.00000 2.07201 A31 2.13921 -0.00000 -0.00000 -0.00001 -0.00001 2.13920 A32 2.07049 0.00000 -0.00000 0.00002 0.00001 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 0.00000 0.00000 -0.00001 -0.00000 2.08993 A35 2.12860 -0.00000 -0.00000 0.00001 0.00001 2.12860 A36 2.08158 -0.00000 0.00001 -0.00002 -0.00001 2.08157 A37 2.05898 0.00000 -0.00001 0.00002 0.00001 2.05899 A38 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06680 0.00000 -0.00001 0.00003 0.00002 2.06681 A40 2.04367 0.00000 -0.00001 0.00002 0.00001 2.04368 A41 2.08524 -0.00000 -0.00000 0.00000 0.00000 2.08524 A42 2.15368 -0.00000 0.00001 -0.00002 -0.00001 2.15367 A43 2.22807 -0.00000 0.00001 -0.00002 -0.00001 2.22806 A44 2.04215 0.00000 -0.00001 0.00002 0.00001 2.04216 A45 2.01294 0.00000 -0.00000 0.00000 0.00000 2.01294 A46 1.96799 -0.00000 -0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 -0.00000 0.00001 0.00001 2.19032 A48 2.12355 0.00000 0.00000 -0.00001 -0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00001 -0.00000 1.95036 A50 2.09879 0.00000 -0.00001 0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00001 0.00001 2.23402 A52 1.99488 0.00000 -0.00000 0.00001 0.00000 1.99488 A53 2.10046 0.00000 -0.00000 -0.00000 -0.00001 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 0.00000 2.18781 A55 2.12211 0.00000 -0.00000 0.00001 0.00001 2.12211 A56 2.07963 -0.00000 -0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 -0.00000 0.00000 0.00000 2.10442 A59 2.10973 0.00000 0.00000 -0.00000 0.00000 2.10974 A60 2.06903 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 -0.00000 -0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 -0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09197 -0.00000 -0.00000 0.00000 0.00000 2.09197 A66 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 -0.00000 -0.00000 0.00000 0.00000 2.08803 A68 2.09440 0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 -0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 -0.00000 0.00000 0.00000 2.09809 A73 3.14181 0.00000 -0.00000 0.00000 0.00000 3.14181 A74 3.14131 -0.00000 0.00001 -0.00001 -0.00001 3.14130 D1 -0.00615 -0.00000 0.00001 -0.00001 -0.00000 -0.00615 D2 3.08081 -0.00000 0.00001 -0.00001 -0.00000 3.08081 D3 0.00163 0.00000 -0.00001 0.00001 0.00001 0.00164 D4 3.13741 0.00000 0.00001 0.00002 0.00003 3.13744 D5 -2.86431 -0.00000 0.00004 -0.00022 -0.00017 -2.86448 D6 -0.76014 -0.00000 0.00006 -0.00026 -0.00020 -0.76034 D7 1.31310 0.00000 0.00002 -0.00015 -0.00013 1.31297 D8 0.00215 -0.00000 0.00000 -0.00001 -0.00001 0.00214 D9 3.13614 -0.00000 -0.00000 -0.00001 -0.00001 3.13613 D10 -0.00505 0.00000 0.00001 0.00003 0.00003 -0.00501 D11 3.13802 0.00000 -0.00000 -0.00000 -0.00000 3.13802 D12 -0.00467 0.00000 0.00001 0.00002 0.00003 -0.00463 D13 -3.10793 0.00000 0.00000 0.00002 0.00003 -3.10790 D14 0.00154 0.00000 -0.00001 -0.00000 -0.00001 0.00153 D15 -3.13260 -0.00000 -0.00001 -0.00001 -0.00001 -3.13261 D16 0.00645 -0.00000 -0.00002 -0.00003 -0.00004 0.00640 D17 -3.13655 -0.00000 -0.00001 -0.00000 -0.00001 -3.13656 D18 3.10573 -0.00000 -0.00000 -0.00004 -0.00004 3.10570 D19 -0.03726 0.00000 0.00001 -0.00001 -0.00000 -0.03726 D20 1.78164 0.00000 0.00001 -0.00004 -0.00003 1.78161 D21 -0.33359 0.00000 -0.00000 -0.00002 -0.00002 -0.33361 D22 -2.41292 0.00000 0.00001 -0.00004 -0.00003 -2.41295 D23 -1.31348 -0.00000 -0.00001 -0.00003 -0.00004 -1.31352 D24 2.85448 0.00000 -0.00001 -0.00001 -0.00003 2.85445 D25 0.77515 -0.00000 -0.00001 -0.00003 -0.00004 0.77511 D26 0.00911 0.00000 -0.00001 0.00001 -0.00000 0.00911 D27 -3.08022 0.00000 -0.00001 0.00000 -0.00000 -3.08022 D28 -0.00797 -0.00000 0.00000 0.00000 0.00001 -0.00797 D29 -3.14034 -0.00000 0.00000 -0.00001 -0.00001 -3.14035 D30 1.14850 0.00000 0.00004 0.00000 0.00005 1.14855 D31 -0.97062 0.00000 0.00004 0.00003 0.00006 -0.97056 D32 -3.01489 -0.00000 0.00005 -0.00003 0.00002 -3.01487 D33 -3.04484 0.00000 0.00004 0.00000 0.00005 -3.04480 D34 1.11921 0.00000 0.00003 0.00003 0.00006 1.11928 D35 -0.92506 -0.00000 0.00005 -0.00003 0.00002 -0.92503 D36 -0.95409 0.00000 0.00004 0.00001 0.00005 -0.95405 D37 -3.07322 0.00000 0.00003 0.00003 0.00006 -3.07316 D38 1.16569 -0.00000 0.00005 -0.00003 0.00002 1.16572 D39 -0.04180 -0.00000 0.00002 -0.00008 -0.00005 -0.04185 D40 -3.12758 -0.00000 0.00002 -0.00006 -0.00004 -3.12762 D41 2.00507 0.00000 0.00003 -0.00010 -0.00007 2.00499 D42 -1.08071 0.00000 0.00002 -0.00008 -0.00006 -1.08077 D43 -2.17949 -0.00000 0.00004 -0.00013 -0.00009 -2.17958 D44 1.01791 0.00000 0.00004 -0.00011 -0.00007 1.01784 D45 0.10019 0.00000 -0.00003 0.00015 0.00013 0.10032 D46 -3.03413 0.00000 -0.00001 0.00011 0.00010 -3.03404 D47 -1.94751 0.00000 -0.00003 0.00018 0.00015 -1.94736 D48 1.20135 -0.00000 -0.00002 0.00014 0.00012 1.20147 D49 2.23793 0.00000 -0.00004 0.00020 0.00016 2.23809 D50 -0.89639 0.00000 -0.00003 0.00016 0.00013 -0.89626 D51 -3.10974 0.00000 -0.00001 0.00002 0.00001 -3.10973 D52 -0.02719 0.00000 0.00001 -0.00000 0.00000 -0.02719 D53 -0.02177 0.00000 -0.00000 -0.00000 -0.00000 -0.02178 D54 3.06078 -0.00000 0.00001 -0.00003 -0.00001 3.06077 D55 0.05300 -0.00000 0.00001 -0.00004 -0.00003 0.05297 D56 -3.12587 -0.00000 0.00003 -0.00007 -0.00004 -3.12591 D57 -3.03381 -0.00000 0.00001 -0.00002 -0.00001 -3.03381 D58 0.07051 -0.00000 0.00002 -0.00004 -0.00003 0.07049 D59 3.13788 0.00000 -0.00001 0.00003 0.00002 3.13790 D60 -0.05416 0.00000 -0.00002 0.00005 0.00003 -0.05413 D61 0.05297 0.00000 -0.00002 0.00005 0.00003 0.05300 D62 -3.13907 0.00000 -0.00003 0.00007 0.00004 -3.13902 D63 -3.10804 -0.00000 0.00001 -0.00003 -0.00002 -3.10806 D64 0.08541 -0.00000 0.00002 -0.00006 -0.00004 0.08536 D65 0.08474 -0.00000 0.00002 -0.00006 -0.00003 0.08471 D66 -3.00500 -0.00000 0.00003 -0.00009 -0.00006 -3.00505 D67 -0.03660 -0.00000 -0.00001 0.00001 0.00000 -0.03659 D68 3.05057 0.00000 -0.00001 0.00004 0.00003 3.05060 D69 3.06271 0.00000 -0.00000 0.00001 0.00001 3.06272 D70 -0.04076 0.00000 -0.00002 0.00004 0.00003 -0.04073 D71 0.08288 -0.00000 0.00003 -0.00006 -0.00004 0.08284 D72 -3.11792 -0.00000 0.00003 -0.00006 -0.00003 -3.11795 D73 -3.06588 0.00000 0.00001 -0.00002 -0.00001 -3.06589 D74 0.01651 -0.00000 0.00001 -0.00002 -0.00000 0.01651 D75 0.00321 -0.00000 0.00000 -0.00001 -0.00001 0.00320 D76 3.13504 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-0.00362 0.00000 0.00001 0.00001 0.00002 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00001 0.00001 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00001 -0.00199 D99 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 0.00000 -0.00000 0.00000 0.00000 3.14060 D105 -3.14065 -0.00000 -0.00000 -0.00000 -0.00001 -3.14066 D106 -0.00031 -0.00000 -0.00000 0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001083 0.000006 NO RMS Displacement 0.000221 0.000004 NO Predicted change in Energy=-7.284180D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200664 5.357067 7.722691 2 9 0 -0.350324 7.417645 1.470755 3 9 0 2.953018 10.149569 4.813958 4 8 0 2.730524 5.925524 5.047781 5 1 0 1.785867 5.732421 4.980460 6 7 0 5.157773 6.088675 1.631101 7 7 0 4.905838 8.150376 2.525098 8 7 0 4.746089 7.199335 3.470540 9 7 0 1.883106 7.727606 8.746281 10 7 0 -0.105897 9.147230 15.942138 11 6 0 5.151148 7.434087 1.443913 12 6 0 4.894638 5.980263 2.920164 13 6 0 4.414746 7.548940 4.827993 14 6 0 2.915063 7.316982 5.135231 15 6 0 2.014601 8.094460 4.123523 16 6 0 1.193868 7.391033 3.236691 17 6 0 0.433597 8.105334 2.323398 18 6 0 0.416607 9.500893 2.307431 19 6 0 1.256321 10.198325 3.160861 20 6 0 2.045544 9.486255 4.024523 21 6 0 2.563453 7.842073 6.471014 22 6 0 2.206576 7.121600 7.593478 23 6 0 1.769041 5.504578 9.340611 24 6 0 1.643047 6.851156 9.725546 25 6 0 1.270533 7.320970 11.068313 26 6 0 1.069343 6.427817 12.128622 27 6 0 0.715262 6.893335 13.384749 28 6 0 0.558085 8.269124 13.595878 29 6 0 0.758972 9.171622 12.542475 30 6 0 1.112299 8.695753 11.291230 31 6 0 0.191958 8.753389 14.890224 32 1 0 5.338657 7.900953 0.486243 33 1 0 4.804110 5.067586 3.491046 34 1 0 1.168726 6.308286 3.199100 35 1 0 -0.299801 9.996138 1.651435 36 1 0 2.577602 8.920106 6.596207 37 1 0 1.618294 4.621545 9.947192 38 1 0 1.190510 5.359518 11.987052 39 1 0 0.561230 6.197758 14.202177 40 1 0 0.636902 10.236160 12.709743 41 1 0 1.269084 9.385416 10.469581 42 1 0 4.668694 8.597121 4.970129 43 1 0 4.999635 6.931973 5.514419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059761 0.000000 3 F 5.656398 5.436220 0.000000 4 O 2.785505 4.951077 4.236359 0.000000 5 H 2.798710 4.440870 4.571780 0.966539 0.000000 6 N 6.810815 5.668421 5.610917 4.194264 4.766012 7 N 6.491187 5.410709 3.612363 4.005732 4.648605 8 N 5.287148 5.479072 3.704559 2.858809 3.632439 9 N 2.601545 7.616925 4.740652 4.200537 4.262819 10 N 9.340496 14.576423 11.584387 11.709470 11.636067 11 C 7.241714 5.501562 4.854155 4.595981 5.169908 12 C 5.541672 5.628186 4.973878 3.035315 3.737740 13 C 4.252734 5.830452 2.983307 2.349551 3.199061 14 C 3.323640 4.909305 2.851001 1.406363 1.951890 15 C 4.525699 3.617751 2.362372 2.463957 2.523072 16 C 5.027410 2.346011 3.632066 2.790892 2.478344 17 C 6.310932 1.347014 4.090143 4.177285 3.810424 18 C 7.048347 2.372368 3.624478 5.064286 4.818853 19 C 6.718621 3.629042 2.369365 4.898018 4.851357 20 C 5.545332 4.067070 1.373574 3.767633 3.882334 21 C 2.805988 5.802829 2.867426 2.393045 2.697596 22 C 1.769268 6.641771 4.177500 2.861065 2.989093 23 C 1.680989 8.371748 6.593052 4.419280 4.366132 24 C 2.560209 8.510935 6.059641 4.890898 4.877275 25 C 3.989392 9.733943 7.067438 6.350248 6.312766 26 C 4.673182 10.797470 8.420450 7.290414 7.217562 27 C 6.051896 11.973037 9.437640 8.631510 8.551373 28 C 6.758141 12.188881 9.294832 9.125893 9.064642 29 C 6.313448 11.264544 8.093219 8.402060 8.370585 30 C 5.006580 10.010722 6.888895 7.019507 7.004345 31 C 8.181897 13.496682 10.540583 10.550584 10.481899 32 H 8.287613 5.793733 5.429242 5.613582 6.125588 33 H 4.976801 6.014362 5.568052 2.731161 3.430766 34 H 4.736306 2.554479 4.532871 2.450172 1.971225 35 H 8.039494 2.585309 4.539375 6.106385 5.797561 36 H 3.755835 6.091010 2.197482 3.374690 3.660440 37 H 2.414239 9.140219 7.660981 5.190534 5.092205 38 H 4.382373 10.826013 8.803652 7.130602 7.041721 39 H 6.736338 12.822174 10.463083 9.411849 9.314308 40 H 7.149937 11.628994 8.228931 9.037173 9.019180 41 H 4.963955 9.352725 5.950263 6.595648 6.613765 42 H 4.915864 6.231157 2.319058 3.301509 4.064149 43 H 3.897567 6.723775 3.877139 2.525778 3.471648 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187826 1.350503 0.000000 9 N 8.002207 6.929557 6.025710 0.000000 10 N 15.552065 14.357164 13.523195 7.599462 0.000000 11 C 1.358388 1.319927 2.079999 8.005674 15.516761 12 C 1.320105 2.205809 1.345778 6.787206 14.304084 13 C 3.592294 2.430271 1.440378 4.668416 12.104337 14 C 4.337904 3.386816 2.477437 3.777992 11.369487 15 C 4.484960 3.304140 2.947654 4.639155 12.053402 16 C 4.470636 3.855086 3.565068 5.562725 12.891936 17 C 5.183051 4.477013 4.553499 6.595239 13.669187 18 C 5.880417 4.693024 5.039287 6.837686 13.649297 19 C 5.869473 4.232880 4.611760 6.139563 12.896568 20 C 5.192108 3.494872 3.581877 5.041253 12.114998 21 C 5.764517 4.599138 3.765615 2.377565 9.926281 22 C 6.732491 5.833770 4.842911 1.341950 8.896675 23 C 8.441636 7.955561 6.796525 2.303929 7.769457 24 C 8.857466 8.011256 6.991080 1.335946 6.853960 25 C 10.280572 9.321474 8.355863 2.435659 5.383674 26 C 11.270680 10.483967 9.438013 3.713744 4.829006 27 C 12.590933 11.707821 10.706668 4.855435 3.506363 28 C 13.002591 11.894504 11.009373 5.056433 2.591694 29 C 12.161911 10.889779 10.103812 4.214256 3.508033 30 C 10.792627 9.567311 8.752536 2.829880 4.828952 31 C 14.407094 13.246910 12.392109 6.454475 1.162046 32 H 2.151225 2.099160 3.122408 8.955395 16.434142 33 H 2.151068 3.232182 2.132638 6.574608 13.992189 34 H 4.291776 4.220613 3.696644 5.770270 13.117518 35 H 6.712212 5.591852 6.049154 7.761968 14.317207 36 H 6.271089 4.752589 4.175307 2.554838 9.726210 37 H 9.156295 8.851444 7.640362 3.340648 7.706753 38 H 11.113800 10.541400 9.410528 4.073098 5.627623 39 H 13.385516 12.611205 11.562190 5.818470 3.488826 40 H 12.663973 11.238386 10.557964 4.853340 3.490829 41 H 10.203388 8.824178 8.115115 2.468830 5.647670 42 H 4.204831 2.496797 2.051478 4.772304 11.978494 43 H 3.976973 3.229449 2.076827 4.559683 11.819946 11 12 13 14 15 11 C 0.000000 12 C 2.087755 0.000000 13 C 3.465180 2.516118 0.000000 14 C 4.317362 3.257615 1.548305 0.000000 15 C 4.177838 3.769949 2.560189 1.561685 0.000000 16 C 4.344648 3.973179 3.596002 2.563680 1.398171 17 C 4.845549 4.977242 4.736255 3.832177 2.395859 18 C 5.237674 5.729139 5.113557 4.359840 2.798183 19 C 5.075293 5.575602 4.446822 3.866744 2.434739 20 C 4.529428 4.650690 3.164154 2.587563 1.395654 21 C 5.668718 4.637811 2.492535 1.477723 2.423974 22 C 6.825343 5.510734 3.564624 2.565756 3.608864 23 C 8.804515 7.156659 5.616306 4.720529 5.829734 24 C 9.012881 7.592399 5.670560 4.786022 5.750350 25 C 10.377911 9.017980 6.991398 6.156781 7.027236 26 C 11.482017 9.981427 8.108504 7.287305 8.231211 27 C 12.749629 11.305238 9.345270 8.548283 9.428748 28 C 13.017825 11.747997 9.605640 8.834278 9.585273 29 C 12.061853 10.948852 8.689708 7.934461 8.579956 30 C 10.717917 9.578868 7.348114 6.561043 7.249257 31 C 14.392269 13.156282 10.978667 10.229294 10.939747 32 H 1.081783 3.132120 4.452899 5.275217 4.931186 33 H 3.148256 1.080315 2.845373 3.366248 4.164536 34 H 4.495307 3.750709 3.837858 2.795669 2.181852 35 H 6.026609 6.687236 6.189204 5.445188 3.883819 36 H 5.947901 5.246392 2.895130 2.195071 2.666989 37 H 9.627938 7.871446 6.526560 5.665859 6.792151 38 H 11.451998 9.813987 8.151159 7.331657 8.366249 39 H 13.615034 12.087578 10.224999 9.434124 10.358042 40 H 12.455881 11.492468 9.144138 8.431183 8.955898 41 H 10.017025 9.040653 6.715308 5.953398 6.518805 42 H 3.744277 3.331869 1.087831 2.177438 2.830834 43 H 4.104156 2.765309 1.092668 2.153474 3.492334 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432934 1.395754 0.000000 19 C 2.809011 2.399757 1.385595 0.000000 20 C 2.394992 2.720136 2.366866 1.369609 0.000000 21 C 3.541193 4.669937 4.969512 4.268212 2.992805 22 C 4.481045 5.646675 6.066903 5.478806 4.284269 23 C 6.414622 7.601883 8.201538 7.777111 6.647631 24 C 6.526751 7.604442 7.972057 7.378902 6.293442 25 C 7.832311 8.819821 9.068313 8.414700 7.409729 26 C 8.944816 9.967982 10.311433 9.729976 8.716848 27 C 10.171521 11.131117 11.384002 10.758419 9.803403 28 C 10.415759 11.274358 11.356333 10.634799 9.762417 29 C 9.484580 10.279707 10.246060 9.450723 8.620311 30 C 8.159936 9.012838 9.046595 8.269303 7.368912 31 C 11.775597 12.585845 12.606978 11.865861 11.047006 32 H 5.000425 5.241804 5.486630 5.394160 5.086963 33 H 4.300808 5.449101 6.348649 6.246625 5.236308 34 H 1.083690 2.129941 3.399043 3.891213 3.398472 35 H 3.395682 2.136480 1.090339 2.177329 3.375229 36 H 3.941971 4.849486 4.837439 3.896310 2.686479 37 H 7.271934 8.465372 9.144289 8.791234 7.676324 38 H 8.983089 10.074653 10.556750 10.065786 9.009046 39 H 11.048349 12.031647 12.345711 11.764283 10.798242 40 H 9.906750 10.604618 10.430592 9.569027 8.830611 41 H 7.503194 8.288362 8.207359 7.353800 6.492444 42 H 4.066186 5.018275 5.097746 4.181100 2.926713 43 H 4.458995 5.692810 6.155344 5.497335 4.179808 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785440 2.420469 0.000000 24 C 3.524350 2.221805 1.406173 0.000000 25 C 4.803993 3.604220 2.555923 1.470549 0.000000 26 C 6.020051 4.726750 3.019098 2.506617 1.400876 27 C 7.219116 5.984558 4.403878 3.775225 2.420138 28 C 7.414011 6.329545 5.216936 4.262305 2.791982 29 C 6.471977 5.548938 4.971859 3.755162 2.420694 30 C 5.105791 4.165185 3.797344 2.477014 1.401699 31 C 8.794179 7.743637 6.621191 5.691928 4.221629 32 H 6.597174 7.805774 9.842997 10.006214 11.351926 33 H 4.647422 5.272202 6.604545 7.214044 8.659035 34 H 3.873394 4.587938 6.222900 6.566140 7.934760 35 H 6.005544 7.060649 9.142081 8.880138 9.914639 36 H 1.085370 2.089697 4.455486 3.866097 4.925992 37 H 4.832074 3.483722 1.081856 2.240738 2.943594 38 H 6.202800 4.841571 2.712819 2.746667 2.167436 39 H 8.153745 6.872812 5.057087 4.651611 3.403794 40 H 6.954495 6.191973 5.917825 4.623420 3.405013 41 H 4.477258 3.778322 4.072522 2.667566 2.149516 42 H 2.693473 3.888592 6.088754 5.900587 7.096754 43 H 2.770981 3.487065 5.207104 5.385796 6.700989 26 27 28 29 30 26 C 0.000000 27 C 1.385617 0.000000 28 C 2.409281 1.400740 0.000000 29 C 2.792144 2.429388 1.401612 0.000000 30 C 2.417975 2.790908 2.408437 1.384523 0.000000 31 C 3.715445 2.449511 1.429648 2.451193 3.715253 32 H 12.487680 13.739087 13.958938 12.959199 11.629340 33 H 9.508230 10.859898 11.418678 10.730080 9.361407 34 H 8.930876 10.212510 10.597677 9.780861 8.437165 35 H 11.152530 12.179014 12.099102 10.973403 9.829073 36 H 6.252516 7.325326 7.314206 6.223245 4.923483 37 H 2.884893 4.218210 5.267047 5.308213 4.319912 38 H 1.084430 2.128853 3.384389 3.876449 3.408922 39 H 2.147262 1.084317 2.158278 3.411390 3.875212 40 H 3.876620 3.411194 2.158860 1.084491 2.147332 41 H 3.397014 3.874969 3.394902 2.145417 1.084123 42 H 8.300918 9.451896 9.560766 8.541452 7.253550 43 H 7.710321 8.960995 9.318010 8.508397 7.182885 31 32 33 34 35 31 C 0.000000 32 H 15.319589 0.000000 33 H 12.837381 4.164439 0.000000 34 H 11.983947 5.223456 3.852348 0.000000 35 H 13.306080 6.126963 7.329714 4.260527 0.000000 36 H 8.631906 6.781870 5.425982 4.510751 5.821346 37 H 6.598495 10.682002 7.213196 6.970219 10.069008 38 H 4.576448 12.487378 9.237177 8.839046 11.425596 39 H 2.672269 14.623663 11.576167 11.020389 13.141164 40 H 2.674150 13.303144 11.360641 10.303561 11.100505 41 H 4.593663 10.882651 8.935324 7.895486 8.977420 42 H 10.884570 4.586800 3.829314 4.541485 6.136523 43 H 10.692849 5.131901 2.758298 4.519463 7.238492 36 37 38 39 40 36 H 0.000000 37 H 5.534166 0.000000 38 H 6.607799 2.211025 0.000000 39 H 8.326326 4.659048 2.450596 0.000000 40 H 6.547796 6.333934 4.960887 4.306016 0.000000 41 H 4.114821 4.805133 4.303109 4.959284 2.478255 42 H 2.668542 7.062670 8.474494 10.385515 8.879382 43 H 3.314993 6.034983 7.673136 9.783437 9.040121 41 42 43 41 H 0.000000 42 H 6.513273 0.000000 43 H 6.670084 1.782832 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): 0.3167422 0.0585091 0.0553886 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 2805.6466124574 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000262 -0.000135 0.000059 Rot= 1.000000 0.000002 -0.000001 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1779 1274. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3196 995. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291549 A.U. after 6 cycles NFock= 6 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 -0.000000343 -0.000000608 0.000001397 2 9 -0.000001195 -0.000000676 0.000001124 3 9 0.000000328 0.000000394 0.000000700 4 8 -0.000003229 -0.000001781 0.000000007 5 1 0.000001827 -0.000000085 -0.000000190 6 7 0.000000437 -0.000000913 0.000000131 7 7 -0.000003482 -0.000001144 -0.000001837 8 7 0.000001716 -0.000000890 0.000000996 9 7 0.000000712 -0.000000028 -0.000001311 10 7 0.000002181 0.000001321 0.000001867 11 6 -0.000000657 0.000000782 -0.000001527 12 6 -0.000005082 -0.000000774 -0.000002493 13 6 -0.000000867 -0.000000224 -0.000001151 14 6 0.000002411 0.000001239 0.000000913 15 6 -0.000001935 0.000000075 -0.000000812 16 6 -0.000000400 0.000000711 0.000000525 17 6 -0.000002220 -0.000002440 -0.000001027 18 6 -0.000001093 0.000001482 0.000001263 19 6 0.000000065 0.000000005 0.000001268 20 6 -0.000002327 -0.000001253 -0.000002481 21 6 -0.000000916 -0.000000848 0.000000232 22 6 0.000000173 0.000001205 0.000000471 23 6 0.000000864 0.000001515 -0.000000266 24 6 0.000000714 -0.000001066 0.000000316 25 6 0.000000868 0.000000083 0.000001231 26 6 0.000001806 -0.000000257 -0.000000649 27 6 0.000001593 0.000000175 0.000001779 28 6 0.000001637 0.000000841 0.000001333 29 6 0.000001519 0.000001752 -0.000000116 30 6 0.000001346 0.000000422 0.000000278 31 6 0.000002893 -0.000000290 -0.000001965 32 1 -0.000001772 -0.000000566 -0.000000722 33 1 -0.000001014 0.000000230 0.000000087 34 1 -0.000000949 -0.000000198 0.000001205 35 1 -0.000001405 -0.000001060 0.000000345 36 1 -0.000000031 0.000000049 -0.000000846 37 1 0.000001019 0.000000374 0.000000264 38 1 0.000001423 0.000000877 0.000000667 39 1 0.000002105 0.000000832 0.000000180 40 1 0.000001724 0.000000204 0.000000007 41 1 0.000000927 0.000000269 0.000000189 42 1 -0.000000395 -0.000000428 -0.000000985 43 1 -0.000000977 0.000000690 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005082 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002305 RMS 0.000000521 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 24 25 DE= -3.06D-10 DEPred=-7.28D-10 R= 4.20D-01 Trust test= 4.20D-01 RLast= 8.70D-04 DXMaxT set to 1.40D-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 --- 0.00065 0.00205 0.00483 0.00647 0.01128 Eigenvalues --- 0.01187 0.01489 0.01540 0.01719 0.01795 Eigenvalues --- 0.01822 0.01831 0.01892 0.02039 0.02075 Eigenvalues --- 0.02077 0.02137 0.02143 0.02147 0.02166 Eigenvalues --- 0.02179 0.02182 0.02209 0.02215 0.02228 Eigenvalues --- 0.02313 0.02324 0.02392 0.02455 0.02502 Eigenvalues --- 0.02535 0.03553 0.04193 0.04815 0.05044 Eigenvalues --- 0.05523 0.06217 0.06607 0.07144 0.07388 Eigenvalues --- 0.07674 0.08492 0.09351 0.11375 0.12776 Eigenvalues --- 0.15042 0.15649 0.15788 0.15901 0.15988 Eigenvalues --- 0.16004 0.16007 0.16008 0.16026 0.16080 Eigenvalues --- 0.16140 0.16478 0.19322 0.21514 0.22053 Eigenvalues --- 0.22494 0.23025 0.23331 0.23656 0.23791 Eigenvalues --- 0.23873 0.23963 0.24246 0.24823 0.24982 Eigenvalues --- 0.25068 0.25259 0.25373 0.25864 0.26418 Eigenvalues --- 0.27577 0.28277 0.32162 0.33150 0.34381 Eigenvalues --- 0.34608 0.34822 0.34992 0.35228 0.35325 Eigenvalues --- 0.35367 0.35411 0.35447 0.35529 0.35789 Eigenvalues --- 0.35847 0.35963 0.36269 0.36953 0.39876 Eigenvalues --- 0.40443 0.40991 0.41197 0.41841 0.42482 Eigenvalues --- 0.43269 0.44601 0.45396 0.45717 0.46482 Eigenvalues --- 0.46638 0.46726 0.46900 0.47304 0.48582 Eigenvalues --- 0.49202 0.50983 0.51656 0.52387 0.52556 Eigenvalues --- 0.53732 0.54353 0.54788 0.56236 0.57900 Eigenvalues --- 0.59957 0.66256 1.27272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.73674390D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75784 0.24216 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34343 0.00000 -0.00000 0.00000 0.00000 3.34344 R2 3.17661 -0.00000 -0.00000 -0.00000 -0.00000 3.17661 R3 2.54549 -0.00000 -0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 -0.00000 -0.00000 -0.00000 1.82649 R6 2.65764 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 0.00000 2.72192 R13 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 -0.00000 -0.00001 2.92587 R19 2.05570 -0.00000 -0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 -0.00000 0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 -0.00000 0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 0.00000 2.63741 R25 2.62008 -0.00000 -0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63759 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 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A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 -0.00000 -0.00000 -0.00000 1.91617 A6 2.11303 0.00000 0.00000 -0.00000 -0.00000 2.11303 A7 2.25322 0.00000 0.00000 0.00000 0.00000 2.25322 A8 1.95708 -0.00000 -0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 -0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 -0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 -0.00000 0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21692 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14114 -0.00000 -0.00000 -0.00000 -0.00001 2.14114 A15 1.95354 -0.00000 -0.00000 -0.00000 -0.00000 1.95353 A16 1.87896 0.00000 -0.00000 0.00000 0.00000 1.87896 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92254 0.00000 0.00000 0.00000 0.00001 1.92255 A19 1.88517 -0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91455 -0.00000 -0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95688 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93409 -0.00000 0.00001 -0.00000 0.00000 1.93409 A25 1.93543 0.00000 0.00001 0.00000 0.00001 1.93544 A26 1.84575 -0.00000 -0.00001 0.00000 -0.00001 1.84574 A27 2.09313 -0.00000 0.00000 -0.00000 0.00000 2.09313 A28 2.12897 -0.00000 -0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 0.00000 -0.00000 0.00000 -0.00000 2.05979 A30 2.07201 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 0.00000 -0.00000 0.00000 0.00000 2.07050 A33 2.06355 -0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 -0.00000 -0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05899 -0.00000 -0.00000 -0.00000 -0.00001 2.05898 A38 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 -0.00000 -0.00000 -0.00000 -0.00001 2.06681 A40 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 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0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 0.00000 2.06902 A61 2.08897 -0.00000 -0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 -0.00000 -0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09197 -0.00000 -0.00000 -0.00000 -0.00000 2.09197 A66 2.09328 0.00000 -0.00000 0.00000 0.00000 2.09328 A67 2.08803 -0.00000 -0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 0.00000 -0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 -0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 -0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D1 -0.00615 -0.00000 0.00000 -0.00001 -0.00001 -0.00616 D2 3.08081 -0.00000 0.00000 -0.00001 -0.00001 3.08079 D3 0.00164 0.00000 -0.00000 0.00001 0.00000 0.00164 D4 3.13744 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0.00001 -2.41294 D23 -1.31352 0.00000 0.00001 0.00001 0.00002 -1.31350 D24 2.85445 0.00000 0.00001 0.00001 0.00002 2.85447 D25 0.77511 0.00000 0.00001 0.00001 0.00002 0.77513 D26 0.00911 0.00000 0.00000 0.00001 0.00001 0.00912 D27 -3.08022 0.00000 0.00000 0.00001 0.00002 -3.08021 D28 -0.00797 -0.00000 -0.00000 -0.00000 -0.00001 -0.00797 D29 -3.14035 -0.00000 0.00000 -0.00001 -0.00000 -3.14035 D30 1.14855 -0.00000 -0.00001 -0.00002 -0.00004 1.14852 D31 -0.97056 -0.00000 -0.00002 -0.00002 -0.00004 -0.97060 D32 -3.01487 -0.00000 -0.00001 -0.00003 -0.00003 -3.01490 D33 -3.04480 -0.00000 -0.00001 -0.00002 -0.00003 -3.04483 D34 1.11928 -0.00000 -0.00002 -0.00002 -0.00003 1.11924 D35 -0.92503 0.00000 -0.00001 -0.00003 -0.00003 -0.92506 D36 -0.95405 -0.00000 -0.00001 -0.00002 -0.00004 -0.95408 D37 -3.07316 -0.00000 -0.00002 -0.00002 -0.00004 -3.07320 D38 1.16572 -0.00000 -0.00001 -0.00003 -0.00003 1.16568 D39 -0.04185 0.00000 0.00001 -0.00000 0.00001 -0.04184 D40 -3.12762 0.00000 0.00001 0.00000 0.00001 -3.12760 D41 2.00499 -0.00000 0.00002 -0.00001 0.00001 2.00501 D42 -1.08077 -0.00000 0.00001 0.00000 0.00001 -1.08076 D43 -2.17958 0.00000 0.00002 -0.00000 0.00002 -2.17956 D44 1.01784 0.00000 0.00002 0.00000 0.00002 1.01786 D45 0.10032 0.00000 -0.00003 0.00003 -0.00000 0.10032 D46 -3.03404 0.00000 -0.00002 0.00002 -0.00000 -3.03404 D47 -1.94736 0.00000 -0.00004 0.00003 -0.00000 -1.94736 D48 1.20147 0.00000 -0.00003 0.00003 -0.00000 1.20147 D49 2.23809 0.00000 -0.00004 0.00003 -0.00001 2.23809 D50 -0.89626 0.00000 -0.00003 0.00002 -0.00001 -0.89627 D51 -3.10973 0.00000 -0.00000 0.00000 0.00000 -3.10973 D52 -0.02719 0.00000 -0.00000 0.00001 0.00001 -0.02718 D53 -0.02178 0.00000 0.00000 -0.00000 0.00000 -0.02178 D54 3.06077 0.00000 0.00000 0.00000 0.00001 3.06077 D55 0.05297 -0.00000 0.00001 -0.00001 -0.00001 0.05297 D56 -3.12591 0.00000 0.00001 -0.00001 0.00000 -3.12591 D57 -3.03381 -0.00000 0.00000 -0.00001 -0.00001 -3.03382 D58 0.07049 0.00000 0.00001 -0.00000 0.00000 0.07049 D59 3.13790 0.00000 -0.00000 0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 -0.00001 0.00000 -0.00001 -0.05413 D61 0.05300 -0.00000 -0.00001 -0.00000 -0.00001 0.05299 D62 -3.13902 -0.00000 -0.00001 -0.00000 -0.00001 -3.13904 D63 -3.10806 -0.00000 0.00000 -0.00000 0.00000 -3.10806 D64 0.08536 -0.00000 0.00001 -0.00001 0.00000 0.08536 D65 0.08471 0.00000 0.00001 -0.00000 0.00001 0.08471 D66 -3.00505 -0.00000 0.00001 -0.00001 0.00001 -3.00505 D67 -0.03659 -0.00000 -0.00000 -0.00000 -0.00000 -0.03660 D68 3.05060 0.00000 -0.00001 0.00001 -0.00000 3.05060 D69 3.06272 0.00000 -0.00000 0.00001 0.00001 3.06273 D70 -0.04073 -0.00000 -0.00001 0.00000 -0.00000 -0.04074 D71 0.08284 -0.00000 0.00001 -0.00001 0.00000 0.08285 D72 -3.11795 -0.00000 0.00001 -0.00001 -0.00001 -3.11796 D73 -3.06589 0.00000 0.00000 0.00000 0.00000 -3.06588 D74 0.01651 -0.00000 0.00000 -0.00001 -0.00000 0.01650 D75 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 0.00000 -0.00000 0.00000 -0.00000 3.13505 D77 -3.13205 -0.00000 0.00001 -0.00000 0.00001 -3.13204 D78 -0.00020 0.00000 0.00000 0.00000 0.00001 -0.00019 D79 -3.09288 0.00000 0.00008 0.00002 0.00010 -3.09278 D80 0.04952 0.00000 0.00008 0.00001 0.00009 0.04962 D81 0.05900 0.00000 0.00009 0.00001 0.00010 0.05910 D82 -3.08178 0.00000 0.00008 0.00001 0.00009 -3.08168 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00001 0.00000 0.00001 0.00725 D85 0.00218 0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00001 0.00000 0.00001 -3.13515 D87 3.13885 0.00000 -0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 -0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 -0.00000 0.00000 -0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 -0.00001 -0.00000 -0.00001 3.13671 D94 -0.00360 -0.00000 -0.00000 -0.00000 -0.00001 -0.00361 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 0.00000 -0.00000 0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000401 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-2.871997D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200641 5.357084 7.722671 2 9 0 -0.350357 7.417706 1.470781 3 9 0 2.953058 10.149585 4.813950 4 8 0 2.730522 5.925544 5.047772 5 1 0 1.785868 5.732443 4.980426 6 7 0 5.157800 6.088580 1.631145 7 7 0 4.905862 8.150310 2.525074 8 7 0 4.746093 7.199300 3.470543 9 7 0 1.883088 7.727621 8.746268 10 7 0 -0.105890 9.147188 15.942147 11 6 0 5.151195 7.433988 1.443917 12 6 0 4.894618 5.980209 2.920202 13 6 0 4.414748 7.548950 4.827984 14 6 0 2.915067 7.317004 5.135224 15 6 0 2.014604 8.094490 4.123523 16 6 0 1.193851 7.391075 3.236701 17 6 0 0.433582 8.105384 2.323414 18 6 0 0.416611 9.500945 2.307450 19 6 0 1.256346 10.198369 3.160868 20 6 0 2.045567 9.486284 4.024518 21 6 0 2.563448 7.842093 6.471005 22 6 0 2.206558 7.121620 7.593465 23 6 0 1.769027 5.504593 9.340592 24 6 0 1.643035 6.851167 9.725533 25 6 0 1.270525 7.320971 11.068304 26 6 0 1.069456 6.427818 12.128635 27 6 0 0.715379 6.893326 13.384767 28 6 0 0.558085 8.269104 13.595878 29 6 0 0.758854 9.171603 12.542453 30 6 0 1.112179 8.695745 11.291203 31 6 0 0.191961 8.753356 14.890228 32 1 0 5.338733 7.900824 0.486239 33 1 0 4.804064 5.067552 3.491112 34 1 0 1.168688 6.308329 3.199119 35 1 0 -0.299800 9.996197 1.651462 36 1 0 2.577604 8.920126 6.596197 37 1 0 1.618276 4.621559 9.947170 38 1 0 1.190722 5.359528 11.987079 39 1 0 0.561440 6.197748 14.202212 40 1 0 0.636694 10.236133 12.709707 41 1 0 1.268872 9.385407 10.469537 42 1 0 4.668702 8.597134 4.970087 43 1 0 4.999630 6.932005 5.514434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059736 0.000000 3 F 5.656400 5.436221 0.000000 4 O 2.785499 4.951083 4.236357 0.000000 5 H 2.798720 4.440853 4.571782 0.966538 0.000000 6 N 6.810768 5.668517 5.610962 4.194234 4.765967 7 N 6.491174 5.410738 3.612408 4.005707 4.648569 8 N 5.287123 5.479102 3.704578 2.858781 3.632403 9 N 2.601545 7.616891 4.740662 4.200536 4.262834 10 N 9.340490 14.576395 11.584418 11.709468 11.636088 11 C 7.241688 5.501642 4.854214 4.595958 5.169872 12 C 5.541616 5.628231 4.973895 3.035268 3.737679 13 C 4.252736 5.830460 2.983292 2.349547 3.199054 14 C 3.323638 4.909305 2.850996 1.406366 1.951893 15 C 4.525690 3.617750 2.362372 2.463960 2.523067 16 C 5.027391 2.346010 3.632066 2.790898 2.478330 17 C 6.310913 1.347013 4.090145 4.177291 3.810412 18 C 7.048330 2.372371 3.624478 5.064291 4.818846 19 C 6.718615 3.629046 2.369365 4.898024 4.851359 20 C 5.545329 4.067068 1.373576 3.767636 3.882335 21 C 2.805987 5.802809 2.867429 2.393045 2.697606 22 C 1.769270 6.641742 4.177504 2.861065 2.989108 23 C 1.680987 8.371721 6.593055 4.419274 4.366147 24 C 2.560208 8.510904 6.059651 4.890895 4.877292 25 C 3.989390 9.733913 7.067456 6.350246 6.312785 26 C 4.673176 10.797481 8.420459 7.290408 7.217595 27 C 6.051890 11.973045 9.437656 8.631506 8.551405 28 C 6.758137 12.188852 9.294857 9.125890 9.064662 29 C 6.313446 11.264476 8.093253 8.402060 8.370593 30 C 5.006579 10.010648 6.888926 7.019508 7.004350 31 C 8.181891 13.496652 10.540612 10.550581 10.481919 32 H 8.287592 5.793831 5.429314 5.613562 6.125557 33 H 4.976719 6.014401 5.568050 2.731102 3.430692 34 H 4.736276 2.554480 4.532870 2.450176 1.971195 35 H 8.039474 2.585308 4.539377 6.106388 5.797551 36 H 3.755837 6.090986 2.197485 3.374689 3.660448 37 H 2.414238 9.140193 7.660984 5.190528 5.092219 38 H 4.382365 10.826059 8.803651 7.130593 7.041765 39 H 6.736331 12.822207 10.463094 9.411843 9.314347 40 H 7.149935 11.628897 8.228974 9.037176 9.019179 41 H 4.963955 9.352612 5.950304 6.595650 6.613755 42 H 4.915889 6.231143 2.319033 3.301510 4.064148 43 H 3.897567 6.723793 3.877107 2.525785 3.471654 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929580 6.025711 0.000000 10 N 15.552051 14.357202 13.523199 7.599465 0.000000 11 C 1.358389 1.319927 2.080000 8.005690 15.516786 12 C 1.320104 2.205808 1.345778 6.787180 14.304052 13 C 3.592295 2.430271 1.440378 4.668424 12.104344 14 C 4.337908 3.386819 2.477433 3.777993 11.369491 15 C 4.485009 3.304168 2.947674 4.639145 12.053404 16 C 4.470704 3.855110 3.565092 5.562701 12.891920 17 C 5.183143 4.477049 4.553531 6.595213 13.669173 18 C 5.880518 4.693075 5.039323 6.837661 13.649290 19 C 5.869562 4.232936 4.611795 6.139552 12.896580 20 C 5.192169 3.494917 3.581903 5.041252 12.115017 21 C 5.764522 4.599160 3.765620 2.377566 9.926287 22 C 6.732478 5.833783 4.842908 1.341948 8.896675 23 C 8.441587 7.955554 6.796501 2.303928 7.769449 24 C 8.857439 8.011268 6.991070 1.335947 6.853958 25 C 10.280548 9.321494 8.355857 2.435662 5.383672 26 C 11.270622 10.483958 9.437976 3.713743 4.829005 27 C 12.590883 11.707821 10.706638 4.855436 3.506361 28 C 13.002572 11.894535 11.009373 5.056436 2.591693 29 C 12.161924 10.889839 10.103841 4.214262 3.508034 30 C 10.792640 9.567369 8.752566 2.829887 4.828951 31 C 14.407077 13.246945 12.392111 6.454478 1.162046 32 H 2.151226 2.099160 3.122408 8.955421 16.434185 33 H 2.151070 3.232180 2.132635 6.574553 13.992118 34 H 4.291835 4.220628 3.696664 5.770236 13.117486 35 H 6.712323 5.591906 6.049192 7.761940 14.317196 36 H 6.271109 4.752625 4.175320 2.554844 9.726226 37 H 9.156236 8.851430 7.640333 3.340646 7.706738 38 H 11.113712 10.541360 9.410463 4.073094 5.627622 39 H 13.385446 12.611188 11.562143 5.818470 3.488824 40 H 12.664009 11.238469 10.558014 4.853347 3.490831 41 H 10.203430 8.824264 8.115173 2.468839 5.647671 42 H 4.204830 2.496795 2.051478 4.772342 11.978539 43 H 3.976973 3.229447 2.076828 4.559671 11.819922 11 12 13 14 15 11 C 0.000000 12 C 2.087755 0.000000 13 C 3.465180 2.516119 0.000000 14 C 4.317372 3.257601 1.548302 0.000000 15 C 4.177888 3.769966 2.560190 1.561685 0.000000 16 C 4.344708 3.973209 3.596009 2.563681 1.398170 17 C 4.845633 4.977285 4.736261 3.832178 2.395859 18 C 5.237775 5.729188 5.113558 4.359838 2.798181 19 C 5.075389 5.575645 4.446819 3.866744 2.434742 20 C 4.529497 4.650717 3.164149 2.587562 1.395655 21 C 5.668738 4.637798 2.492542 1.477723 2.423965 22 C 6.825350 5.510706 3.564632 2.565757 3.608853 23 C 8.804493 7.156601 5.616304 4.720525 5.829724 24 C 9.012881 7.592357 5.670563 4.786021 5.750342 25 C 10.377919 9.017942 6.991403 6.156783 7.027231 26 C 11.481993 9.981356 8.108479 7.287299 8.231216 27 C 12.749614 11.305173 9.345251 8.548280 9.428755 28 C 13.017842 11.747962 9.605646 8.834281 9.585272 29 C 12.061901 10.948847 8.689741 7.934471 8.579945 30 C 10.717963 9.578865 7.348150 6.561053 7.249243 31 C 14.392290 13.156248 10.978674 10.229297 10.939747 32 H 1.081783 3.132120 4.452899 5.275231 4.931245 33 H 3.148257 1.080315 2.845370 3.366222 4.164539 34 H 4.495354 3.750735 3.837870 2.795670 2.181850 35 H 6.026718 6.687289 6.189205 5.445185 3.883817 36 H 5.947938 5.246390 2.895134 2.195068 2.666976 37 H 9.627907 7.871381 6.526557 5.665855 6.792142 38 H 11.451943 9.813886 8.151108 7.331644 8.366261 39 H 13.615000 12.087494 10.224964 9.434117 10.358055 40 H 12.455952 11.492485 9.144190 8.431197 8.955882 41 H 10.017099 9.040678 6.715372 5.953414 6.518779 42 H 3.744273 3.331871 1.087831 2.177439 2.830823 43 H 4.104152 2.765318 1.092668 2.153468 3.492333 16 17 18 19 20 16 C 0.000000 17 C 1.386485 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399762 1.385596 0.000000 20 C 2.394990 2.720135 2.366862 1.369608 0.000000 21 C 3.541177 4.669921 4.969495 4.268203 2.992802 22 C 4.481024 5.646652 6.066882 5.478796 4.284267 23 C 6.414602 7.601863 8.201521 7.777106 6.647630 24 C 6.526729 7.604420 7.972038 7.378897 6.293445 25 C 7.832292 8.819801 9.068298 8.414700 7.409737 26 C 8.944821 9.967995 10.311450 9.729997 8.716865 27 C 10.171525 11.131129 11.384019 10.758442 9.803423 28 C 10.415742 11.274341 11.356322 10.634805 9.762431 29 C 9.484541 10.279659 10.246017 9.450708 8.620317 30 C 8.159892 9.012784 9.046545 8.269282 7.368914 31 C 11.775580 12.585828 12.606968 11.865870 11.047022 32 H 5.000493 5.241904 5.486755 5.394278 5.087047 33 H 4.300828 5.449133 6.348683 6.246651 5.236317 34 H 1.083690 2.129941 3.399043 3.891216 3.398471 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941951 4.849465 4.837415 3.896295 2.686472 37 H 7.271915 8.465353 9.144273 8.791229 7.676324 38 H 8.983113 10.074692 10.556790 10.065819 9.009066 39 H 11.048366 12.031678 12.345746 11.764317 10.798267 40 H 9.906695 10.604548 10.430526 9.568998 8.830612 41 H 7.503126 8.288274 8.207274 7.353755 6.492434 42 H 4.066177 5.018260 5.097724 4.181077 2.926692 43 H 4.459009 5.692822 6.155344 5.497325 4.179794 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420468 0.000000 24 C 3.524350 2.221804 1.406171 0.000000 25 C 4.803996 3.604221 2.555920 1.470549 0.000000 26 C 6.020047 4.726746 3.019094 2.506615 1.400876 27 C 7.219115 5.984556 4.403874 3.775224 2.420138 28 C 7.414016 6.329545 5.216930 4.262304 2.791980 29 C 6.471989 5.548942 4.971854 3.755161 2.420694 30 C 5.105802 4.165189 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221626 32 H 6.597203 7.805789 9.842982 10.006224 11.351945 33 H 4.647387 5.272147 6.604459 7.213972 8.658963 34 H 3.873374 4.587907 6.222868 6.566106 7.934727 35 H 6.005526 7.060624 9.142060 8.880114 9.914619 36 H 1.085371 2.089699 4.455488 3.866103 4.926002 37 H 4.832072 3.483721 1.081856 2.240735 2.943586 38 H 6.202788 4.841564 2.712817 2.746665 2.167436 39 H 8.153740 6.872808 5.057082 4.651609 3.403793 40 H 6.954510 6.191978 5.917819 4.623420 3.405013 41 H 4.477276 3.778329 4.072516 2.667566 2.149516 42 H 2.693499 3.888625 6.088780 5.900621 7.096792 43 H 2.770970 3.487058 5.207090 5.385779 6.700970 26 27 28 29 30 26 C 0.000000 27 C 1.385617 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792146 2.429389 1.401613 0.000000 30 C 2.417976 2.790909 2.408437 1.384523 0.000000 31 C 3.715444 2.449509 1.429647 2.451193 3.715252 32 H 12.487668 13.739086 13.958971 12.959262 11.629399 33 H 9.508124 10.859798 11.418606 10.730039 9.361369 34 H 8.930867 10.212499 10.597644 9.780807 8.437107 35 H 11.152549 12.179032 12.099086 10.973348 9.829012 36 H 6.252518 7.325332 7.314221 6.223267 4.923505 37 H 2.884885 4.218201 5.267035 5.308202 4.319902 38 H 1.084429 2.128854 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875213 40 H 3.876621 3.411196 2.158861 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300922 9.451908 9.560808 8.541525 7.253626 43 H 7.710261 8.960940 9.317988 8.508409 7.182905 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837309 4.164440 0.000000 34 H 11.983913 5.223508 3.852369 0.000000 35 H 13.306066 6.127103 7.329753 4.260525 0.000000 36 H 8.631921 6.781917 5.425957 4.510728 5.821321 37 H 6.598480 10.681976 7.213103 6.970188 10.068988 38 H 4.576447 12.487334 9.237043 8.839059 11.425644 39 H 2.672267 14.623643 11.576048 11.020392 13.141205 40 H 2.674152 13.303233 11.360620 10.303492 11.100422 41 H 4.593663 10.882738 8.935316 7.895405 8.977318 42 H 10.884613 4.586795 3.829313 4.541482 6.136502 43 H 10.692825 5.131895 2.758308 4.519488 7.238493 36 37 38 39 40 36 H 0.000000 37 H 5.534168 0.000000 38 H 6.607792 2.211025 0.000000 39 H 8.326328 4.659040 2.450596 0.000000 40 H 6.547825 6.333921 4.960889 4.306018 0.000000 41 H 4.114854 4.805122 4.303109 4.959284 2.478255 42 H 2.668567 7.062695 8.474469 10.385509 8.879477 43 H 3.314973 6.034971 7.673044 9.783361 9.040156 41 42 43 41 H 0.000000 42 H 6.513383 0.000000 43 H 6.670141 1.782830 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): 0.3167394 0.0585093 0.0553886 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 2805.6458222107 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000110 0.000063 -0.000035 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2900 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2550 1764. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 6 cycles NFock= 6 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 0.000000257 0.000000038 0.000000596 2 9 -0.000001520 -0.000000583 0.000000813 3 9 -0.000000300 0.000000002 -0.000000141 4 8 -0.000001459 -0.000000154 0.000000362 5 1 0.000000144 -0.000000190 0.000000035 6 7 -0.000002171 -0.000000344 -0.000000622 7 7 -0.000000348 -0.000000701 -0.000000896 8 7 -0.000001898 -0.000000484 -0.000000282 9 7 0.000000624 0.000000115 -0.000000118 10 7 0.000002418 0.000000965 0.000000880 11 6 -0.000001331 -0.000000085 -0.000001517 12 6 -0.000000367 -0.000000692 -0.000000721 13 6 -0.000000821 -0.000000357 -0.000000831 14 6 -0.000000044 -0.000000320 0.000000736 15 6 -0.000001224 0.000000520 -0.000001120 16 6 -0.000000552 -0.000000110 0.000000615 17 6 -0.000001707 -0.000000950 0.000000060 18 6 -0.000001276 -0.000000024 0.000000388 19 6 -0.000000637 -0.000000036 0.000000339 20 6 -0.000001257 -0.000001133 -0.000000309 21 6 -0.000000267 -0.000000292 0.000000055 22 6 0.000000147 0.000000181 -0.000000397 23 6 0.000000578 0.000000359 0.000000100 24 6 0.000000991 0.000000185 0.000000133 25 6 0.000001014 0.000000294 0.000000667 26 6 0.000001542 0.000000225 0.000000210 27 6 0.000001726 0.000000466 0.000000859 28 6 0.000001790 0.000000706 0.000000664 29 6 0.000001597 0.000000837 0.000000113 30 6 0.000001226 0.000000486 0.000000275 31 6 0.000002498 0.000000417 -0.000000273 32 1 -0.000001857 -0.000000545 -0.000000903 33 1 -0.000000951 -0.000000044 -0.000000394 34 1 -0.000001048 -0.000000260 0.000000590 35 1 -0.000001423 -0.000000602 0.000000381 36 1 -0.000000071 -0.000000113 -0.000000430 37 1 0.000000852 0.000000255 0.000000366 38 1 0.000001385 0.000000623 0.000000589 39 1 0.000002061 0.000000715 0.000000465 40 1 0.000001680 0.000000428 0.000000137 41 1 0.000001004 0.000000299 0.000000124 42 1 -0.000000716 -0.000000313 -0.000000931 43 1 -0.000000290 0.000000214 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002498 RMS 0.000000858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000664 RMS 0.000000185 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 25 26 DE= -2.86D-10 DEPred=-2.87D-10 R= 9.96D-01 Trust test= 9.96D-01 RLast= 2.47D-04 DXMaxT set to 1.40D-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 --- 0.00071 0.00256 0.00493 0.00667 0.01040 Eigenvalues --- 0.01140 0.01475 0.01535 0.01710 0.01795 Eigenvalues --- 0.01819 0.01834 0.01873 0.02039 0.02075 Eigenvalues --- 0.02078 0.02129 0.02138 0.02143 0.02172 Eigenvalues --- 0.02179 0.02182 0.02209 0.02215 0.02236 Eigenvalues --- 0.02310 0.02341 0.02393 0.02457 0.02504 Eigenvalues --- 0.02532 0.03575 0.04684 0.04972 0.05439 Eigenvalues --- 0.05517 0.06223 0.06628 0.07113 0.07411 Eigenvalues --- 0.07627 0.08491 0.09381 0.11236 0.12708 Eigenvalues --- 0.14731 0.15686 0.15826 0.15889 0.15987 Eigenvalues --- 0.16000 0.16005 0.16008 0.16014 0.16072 Eigenvalues --- 0.16167 0.16304 0.19108 0.21434 0.22047 Eigenvalues --- 0.22582 0.23008 0.23277 0.23661 0.23765 Eigenvalues --- 0.23812 0.23979 0.24207 0.24790 0.25005 Eigenvalues --- 0.25043 0.25264 0.25401 0.25841 0.26166 Eigenvalues --- 0.27592 0.28339 0.32214 0.32802 0.34370 Eigenvalues --- 0.34508 0.34769 0.34981 0.35230 0.35323 Eigenvalues --- 0.35367 0.35391 0.35447 0.35527 0.35789 Eigenvalues --- 0.35836 0.35900 0.36249 0.36834 0.39881 Eigenvalues --- 0.40328 0.40433 0.41171 0.41832 0.42483 Eigenvalues --- 0.43233 0.44227 0.45035 0.45697 0.45824 Eigenvalues --- 0.46608 0.46689 0.46796 0.47294 0.48556 Eigenvalues --- 0.49176 0.50745 0.51564 0.52391 0.52408 Eigenvalues --- 0.53658 0.54275 0.54456 0.55918 0.57431 Eigenvalues --- 0.59888 0.65570 1.26881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.97414811D-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= 7.12413380D-04 Quartic linear search produced a step of -0.03907. Iteration 1 RMS(Cart)= 0.00001302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 -0.00000 0.00000 0.00000 3.34344 R2 3.17661 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 -0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 -0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 -0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 -0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 -0.00000 0.00000 0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 -0.00000 0.00000 -0.00000 2.52457 R15 2.19595 0.00000 -0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63741 -0.00000 -0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 -0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 -0.00000 0.00000 0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 -0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 -0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 -0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 -0.00000 0.00000 0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 0.00000 -0.00000 0.00000 0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 -0.00000 0.00000 0.00000 1.90737 A3 1.78741 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 -0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11303 -0.00000 0.00000 -0.00000 -0.00000 2.11303 A7 2.25322 0.00000 -0.00000 0.00000 0.00000 2.25322 A8 1.95708 0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 -0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 -0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 -0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 -0.00000 0.00000 0.00000 2.21693 A14 2.14114 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95353 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87896 -0.00000 -0.00000 -0.00000 -0.00000 1.87896 A17 1.90907 0.00000 -0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 -0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 0.00000 -0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93409 -0.00000 -0.00000 -0.00000 -0.00000 1.93409 A25 1.93544 0.00000 -0.00000 0.00000 0.00000 1.93544 A26 1.84574 0.00000 0.00000 -0.00000 -0.00000 1.84574 A27 2.09313 -0.00000 -0.00000 0.00000 0.00000 2.09313 A28 2.12897 -0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 -0.00000 0.00000 0.00000 2.07202 A31 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07050 0.00000 -0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 0.00000 -0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 0.00000 -0.00000 0.00000 0.00000 2.08994 A35 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 0.00000 -0.00000 0.00000 0.00000 2.08157 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 0.00000 -0.00000 0.00000 0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 -0.00000 0.00000 0.00000 2.15368 A43 2.22806 0.00000 -0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 0.00000 -0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 -0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 -0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 -0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 0.00000 -0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 -0.00000 -0.00000 -0.00000 2.07963 A57 2.08144 0.00000 -0.00000 0.00000 0.00000 2.08144 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 0.00000 -0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 -0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 -0.00000 0.00000 0.00000 2.09794 A65 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 0.00000 -0.00000 0.00000 0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 -0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 -0.00000 0.00000 0.00000 2.10075 A70 2.10556 0.00000 -0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 -0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 -0.00000 -0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86446 0.00000 -0.00000 0.00003 0.00002 -2.86443 D6 -0.76031 -0.00000 -0.00000 0.00002 0.00002 -0.76029 D7 1.31299 0.00000 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-2.17956 D44 1.01786 0.00000 -0.00000 0.00000 0.00000 1.01786 D45 0.10032 0.00000 0.00000 -0.00001 -0.00001 0.10031 D46 -3.03404 0.00000 0.00000 -0.00001 -0.00001 -3.03404 D47 -1.94736 -0.00000 0.00000 -0.00001 -0.00001 -1.94737 D48 1.20147 -0.00000 0.00000 -0.00001 -0.00001 1.20146 D49 2.23809 0.00000 0.00000 -0.00001 -0.00001 2.23808 D50 -0.89627 0.00000 0.00000 -0.00001 -0.00001 -0.89627 D51 -3.10973 0.00000 -0.00000 0.00000 0.00000 -3.10973 D52 -0.02718 0.00000 -0.00000 0.00000 0.00000 -0.02718 D53 -0.02178 0.00000 -0.00000 0.00000 0.00000 -0.02177 D54 3.06077 0.00000 -0.00000 0.00000 0.00000 3.06078 D55 0.05297 -0.00000 0.00000 -0.00000 -0.00000 0.05296 D56 -3.12591 -0.00000 -0.00000 -0.00001 -0.00001 -3.12591 D57 -3.03382 -0.00000 0.00000 -0.00000 -0.00000 -3.03382 D58 0.07049 -0.00000 -0.00000 -0.00001 -0.00001 0.07049 D59 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D60 -0.05413 0.00000 0.00000 0.00000 0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 0.00000 0.00000 0.05299 D62 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-0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 0.00000 0.00000 0.00124 D100 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.303303D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200633 5.357083 7.722672 2 9 0 -0.350360 7.417687 1.470789 3 9 0 2.953058 10.149580 4.813946 4 8 0 2.730529 5.925540 5.047780 5 1 0 1.785878 5.732435 4.980415 6 7 0 5.157787 6.088599 1.631133 7 7 0 4.905877 8.150324 2.525080 8 7 0 4.746092 7.199308 3.470541 9 7 0 1.883086 7.727621 8.746270 10 7 0 -0.105884 9.147190 15.942150 11 6 0 5.151201 7.434009 1.443917 12 6 0 4.894606 5.980220 2.920189 13 6 0 4.414749 7.548953 4.827983 14 6 0 2.915070 7.317001 5.135228 15 6 0 2.014604 8.094483 4.123524 16 6 0 1.193850 7.391064 3.236707 17 6 0 0.433582 8.105370 2.323416 18 6 0 0.416615 9.500932 2.307444 19 6 0 1.256350 10.198359 3.160859 20 6 0 2.045568 9.486276 4.024514 21 6 0 2.563448 7.842091 6.471007 22 6 0 2.206555 7.121619 7.593466 23 6 0 1.769019 5.504593 9.340593 24 6 0 1.643031 6.851168 9.725534 25 6 0 1.270523 7.320972 11.068307 26 6 0 1.069441 6.427818 12.128635 27 6 0 0.715365 6.893326 13.384767 28 6 0 0.558087 8.269106 13.595881 29 6 0 0.758870 9.171606 12.542458 30 6 0 1.112192 8.695747 11.291209 31 6 0 0.191966 8.753359 14.890231 32 1 0 5.338745 7.900851 0.486243 33 1 0 4.804041 5.067561 3.491092 34 1 0 1.168685 6.308318 3.199131 35 1 0 -0.299793 9.996180 1.651451 36 1 0 2.577607 8.920124 6.596197 37 1 0 1.618265 4.621559 9.947171 38 1 0 1.190695 5.359527 11.987077 39 1 0 0.561416 6.197749 14.202210 40 1 0 0.636722 10.236137 12.709715 41 1 0 1.268896 9.385409 10.469544 42 1 0 4.668699 8.597137 4.970088 43 1 0 4.999636 6.932010 5.514432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059724 0.000000 3 F 5.656400 5.436222 0.000000 4 O 2.785495 4.951085 4.236356 0.000000 5 H 2.798729 4.440840 4.571782 0.966537 0.000000 6 N 6.810780 5.668498 5.610943 4.194239 4.765953 7 N 6.491186 5.410759 3.612399 4.005722 4.648575 8 N 5.287133 5.479099 3.704566 2.858786 3.632396 9 N 2.601545 7.616886 4.740664 4.200534 4.262849 10 N 9.340490 14.576393 11.584423 11.709466 11.636106 11 C 7.241701 5.501651 4.854199 4.595972 5.169871 12 C 5.541627 5.628209 4.973879 3.035269 3.737662 13 C 4.252743 5.830459 2.983286 2.349548 3.199052 14 C 3.323638 4.909306 2.850994 1.406366 1.951894 15 C 4.525686 3.617749 2.362372 2.463963 2.523063 16 C 5.027383 2.346010 3.632066 2.790901 2.478319 17 C 6.310905 1.347013 4.090146 4.177294 3.810403 18 C 7.048326 2.372372 3.624478 5.064293 4.818840 19 C 6.718613 3.629048 2.369366 4.898026 4.851357 20 C 5.545327 4.067068 1.373577 3.767637 3.882333 21 C 2.805987 5.802808 2.867429 2.393044 2.697615 22 C 1.769270 6.641735 4.177505 2.861062 2.989120 23 C 1.680987 8.371709 6.593056 4.419270 4.366159 24 C 2.560208 8.510897 6.059653 4.890892 4.877307 25 C 3.989390 9.733908 7.067459 6.350244 6.312802 26 C 4.673176 10.797470 8.420463 7.290405 7.217609 27 C 6.051890 11.973036 9.437660 8.631503 8.551421 28 C 6.758137 12.188849 9.294861 9.125888 9.064680 29 C 6.313447 11.264479 8.093257 8.402059 8.370612 30 C 5.006579 10.010651 6.888930 7.019507 7.004369 31 C 8.181890 13.496649 10.540616 10.550579 10.481936 32 H 8.287606 5.793850 5.429299 5.613578 6.125559 33 H 4.976728 6.014364 5.568033 2.731090 3.430663 34 H 4.736263 2.554479 4.532870 2.450179 1.971178 35 H 8.039470 2.585308 4.539377 6.106391 5.797546 36 H 3.755838 6.090987 2.197486 3.374688 3.660458 37 H 2.414237 9.140179 7.660985 5.190523 5.092230 38 H 4.382366 10.826042 8.803655 7.130590 7.041777 39 H 6.736331 12.822194 10.463098 9.411840 9.314361 40 H 7.149936 11.628905 8.228978 9.037175 9.019200 41 H 4.963955 9.352621 5.950307 6.595650 6.613776 42 H 4.915895 6.231144 2.319026 3.301510 4.064146 43 H 3.897581 6.723793 3.877101 2.525785 3.471655 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929584 6.025714 0.000000 10 N 15.552055 14.357202 13.523201 7.599466 0.000000 11 C 1.358389 1.319927 2.080001 8.005694 15.516788 12 C 1.320104 2.205808 1.345778 6.787184 14.304058 13 C 3.592296 2.430271 1.440378 4.668426 12.104346 14 C 4.337906 3.386828 2.477433 3.777992 11.369491 15 C 4.484995 3.304179 2.947669 4.639145 12.053406 16 C 4.470691 3.855130 3.565091 5.562697 12.891919 17 C 5.183120 4.477065 4.553525 6.595211 13.669175 18 C 5.880486 4.693077 5.039309 6.837664 13.649298 19 C 5.869531 4.232931 4.611780 6.139557 12.896590 20 C 5.192147 3.494916 3.581891 5.041254 12.115022 21 C 5.764521 4.599164 3.765621 2.377565 9.926287 22 C 6.732482 5.833790 4.842912 1.341949 8.896676 23 C 8.441598 7.955563 6.796509 2.303928 7.769449 24 C 8.857446 8.011273 6.991075 1.335947 6.853958 25 C 10.280555 9.321499 8.355862 2.435663 5.383671 26 C 11.270633 10.483965 9.437984 3.713745 4.829004 27 C 12.590893 11.707827 10.706645 4.855438 3.506360 28 C 13.002578 11.894537 11.009376 5.056437 2.591693 29 C 12.161925 10.889837 10.103840 4.214262 3.508034 30 C 10.792642 9.567369 8.752566 2.829887 4.828951 31 C 14.407081 13.246945 12.392113 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955424 16.434184 33 H 2.151070 3.232179 2.132634 6.574556 13.992126 34 H 4.291833 4.220656 3.696670 5.770229 13.117479 35 H 6.712286 5.591905 6.049177 7.761944 14.317209 36 H 6.271102 4.752623 4.175316 2.554845 9.726228 37 H 9.156249 8.851440 7.640342 3.340646 7.706738 38 H 11.113728 10.541371 9.410475 4.073096 5.627621 39 H 13.385458 12.611195 11.562151 5.818471 3.488823 40 H 12.664007 11.238464 10.558010 4.853347 3.490832 41 H 10.203428 8.824260 8.115170 2.468839 5.647670 42 H 4.204829 2.496789 2.051477 4.772342 11.978538 43 H 3.976979 3.229443 2.076830 4.559677 11.819927 11 12 13 14 15 11 C 0.000000 12 C 2.087755 0.000000 13 C 3.465181 2.516121 0.000000 14 C 4.317377 3.257597 1.548301 0.000000 15 C 4.177889 3.769951 2.560188 1.561686 0.000000 16 C 4.344717 3.973192 3.596009 2.563682 1.398170 17 C 4.845634 4.977261 4.736259 3.832179 2.395859 18 C 5.237762 5.729159 5.113552 4.359838 2.798180 19 C 5.075370 5.575618 4.446813 3.866744 2.434742 20 C 4.529486 4.650697 3.164144 2.587562 1.395654 21 C 5.668741 4.637797 2.492543 1.477723 2.423965 22 C 6.825356 5.510710 3.564636 2.565756 3.608851 23 C 8.804504 7.156612 5.616310 4.720525 5.829721 24 C 9.012887 7.592365 5.670567 4.786021 5.750341 25 C 10.377925 9.017949 6.991407 6.156783 7.027232 26 C 11.482002 9.981367 8.108485 7.287300 8.231215 27 C 12.749622 11.305184 9.345257 8.548280 9.428755 28 C 13.017845 11.747969 9.605649 8.834281 9.585274 29 C 12.061900 10.948850 8.689740 7.934471 8.579949 30 C 10.717963 9.578868 7.348150 6.561053 7.249247 31 C 14.392291 13.156254 10.978675 10.229297 10.939749 32 H 1.081783 3.132120 4.452899 5.275238 4.931249 33 H 3.148257 1.080315 2.845370 3.366210 4.164515 34 H 4.495374 3.750725 3.837873 2.795670 2.181850 35 H 6.026701 6.687257 6.189199 5.445186 3.883816 36 H 5.947934 5.246385 2.895131 2.195067 2.666978 37 H 9.627919 7.871394 6.526564 5.665854 6.792139 38 H 11.451957 9.813902 8.151119 7.331645 8.366259 39 H 13.615010 12.087507 10.224972 9.434118 10.358053 40 H 12.455948 11.492485 9.144186 8.431197 8.955887 41 H 10.017096 9.040677 6.715369 5.953414 6.518784 42 H 3.744270 3.331872 1.087830 2.177438 2.830822 43 H 4.104152 2.765326 1.092667 2.153468 3.492332 16 17 18 19 20 16 C 0.000000 17 C 1.386485 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385596 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541175 4.669921 4.969497 4.268206 2.992803 22 C 4.481018 5.646648 6.066881 5.478798 4.284266 23 C 6.414594 7.601855 8.201518 7.777106 6.647629 24 C 6.526724 7.604416 7.972039 7.378900 6.293446 25 C 7.832289 8.819800 9.068302 8.414707 7.409740 26 C 8.944814 9.967989 10.311450 9.730001 8.716866 27 C 10.171519 11.131125 11.384021 10.758447 9.803426 28 C 10.415739 11.274341 11.356329 10.634814 9.762436 29 C 9.484542 10.279665 10.246029 9.450720 8.620324 30 C 8.159894 9.012789 9.046556 8.269293 7.368920 31 C 11.775578 12.585829 12.606976 11.865879 11.047027 32 H 5.000509 5.241913 5.486747 5.394262 5.087038 33 H 4.300798 5.449098 6.348646 6.246620 5.236293 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375225 36 H 3.941952 4.849467 4.837419 3.896300 2.686475 37 H 7.271905 8.465344 9.144269 8.791229 7.676322 38 H 8.983103 10.074682 10.556786 10.065820 9.009067 39 H 11.048358 12.031671 12.345745 11.764321 10.798268 40 H 9.906700 10.604558 10.430542 9.569013 8.830620 41 H 7.503131 8.288285 8.207290 7.353769 6.492442 42 H 4.066177 5.018259 5.097718 4.181070 2.926687 43 H 4.459009 5.692821 6.155340 5.497320 4.179791 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165190 3.797340 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597206 7.805795 9.842993 10.006230 11.351950 33 H 4.647383 5.272150 6.604469 7.213980 8.658972 34 H 3.873370 4.587899 6.222855 6.566097 7.934719 35 H 6.005528 7.060625 9.142058 8.880117 9.914626 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202791 4.841566 2.712818 2.746667 2.167436 39 H 8.153741 6.872809 5.057083 4.651610 3.403793 40 H 6.954510 6.191978 5.917820 4.623420 3.405013 41 H 4.477276 3.778330 4.072516 2.667566 2.149516 42 H 2.693499 3.888627 6.088784 5.900623 7.096793 43 H 2.770973 3.487067 5.207102 5.385788 6.700977 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487677 13.739092 13.958972 12.959260 11.629398 33 H 9.508137 10.859810 11.418615 10.730043 9.361373 34 H 8.930855 10.212488 10.597638 9.780805 8.437105 35 H 11.152551 12.179037 12.099097 10.973364 9.829026 36 H 6.252521 7.325335 7.314223 6.223268 4.923507 37 H 2.884885 4.218201 5.267035 5.308202 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300928 9.451912 9.560808 8.541521 7.253623 43 H 7.710273 8.960951 9.317993 8.508410 7.182906 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837317 4.164441 0.000000 34 H 11.983907 5.223536 3.852342 0.000000 35 H 13.306078 6.127089 7.329713 4.260524 0.000000 36 H 8.631922 6.781913 5.425950 4.510727 5.821326 37 H 6.598480 10.681989 7.213115 6.970174 10.068985 38 H 4.576446 12.487347 9.237060 8.839044 11.425641 39 H 2.672267 14.623651 11.576063 11.020378 13.141206 40 H 2.674152 13.303227 11.360622 10.303492 11.100443 41 H 4.593662 10.882734 8.935315 7.895407 8.977338 42 H 10.884612 4.586790 3.829315 4.541484 6.136496 43 H 10.692830 5.131894 2.758320 4.519490 7.238488 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607796 2.211025 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547826 6.333922 4.960889 4.306018 0.000000 41 H 4.114855 4.805122 4.303109 4.959284 2.478254 42 H 2.668561 7.062700 8.474478 10.385515 8.879470 43 H 3.314972 6.034983 7.673061 9.783374 9.040153 41 42 43 41 H 0.000000 42 H 6.513375 0.000000 43 H 6.670137 1.782829 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): 0.3167401 0.0585092 0.0553886 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 2805.6459627555 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000011 -0.000009 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3025. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2381 1525. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000193 0.000000103 0.000000346 2 9 -0.000001479 -0.000000450 0.000000758 3 9 -0.000000539 -0.000000103 -0.000000265 4 8 -0.000000662 -0.000000031 0.000000024 5 1 -0.000000488 -0.000000160 0.000000234 6 7 -0.000001503 -0.000000409 -0.000000720 7 7 -0.000000935 -0.000000504 -0.000000864 8 7 -0.000001145 -0.000000452 -0.000000599 9 7 0.000000539 0.000000142 0.000000011 10 7 0.000002552 0.000000843 0.000000537 11 6 -0.000001565 -0.000000322 -0.000000982 12 6 -0.000001150 -0.000000435 -0.000000664 13 6 -0.000000759 -0.000000287 -0.000000672 14 6 -0.000000454 -0.000000377 0.000000419 15 6 -0.000000857 -0.000000023 -0.000000386 16 6 -0.000000870 -0.000000288 0.000000344 17 6 -0.000001470 -0.000000336 0.000000258 18 6 -0.000001343 -0.000000602 0.000000428 19 6 -0.000001032 -0.000000201 -0.000000004 20 6 -0.000000723 -0.000000563 -0.000000189 21 6 -0.000000056 -0.000000208 -0.000000341 22 6 0.000000267 0.000000045 0.000000057 23 6 0.000000715 0.000000259 0.000000147 24 6 0.000000749 0.000000289 0.000000368 25 6 0.000001157 0.000000399 0.000000307 26 6 0.000001518 0.000000463 0.000000224 27 6 0.000001781 0.000000746 0.000000615 28 6 0.000001902 0.000000552 0.000000386 29 6 0.000001565 0.000000552 0.000000306 30 6 0.000001271 0.000000272 0.000000126 31 6 0.000002230 0.000000700 0.000000412 32 1 -0.000001805 -0.000000589 -0.000000950 33 1 -0.000001004 -0.000000275 -0.000000434 34 1 -0.000001092 -0.000000338 0.000000459 35 1 -0.000001456 -0.000000504 0.000000419 36 1 -0.000000133 0.000000004 -0.000000284 37 1 0.000000829 0.000000246 0.000000418 38 1 0.000001416 0.000000455 0.000000484 39 1 0.000002051 0.000000681 0.000000565 40 1 0.000001640 0.000000511 0.000000192 41 1 0.000001005 0.000000329 0.000000064 42 1 -0.000000635 -0.000000141 -0.000000887 43 1 -0.000000226 0.000000004 -0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002552 RMS 0.000000800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000065 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 25 27 DE= -1.68D-11 DEPred=-3.30D-11 R= 5.09D-01 Trust test= 5.09D-01 RLast= 6.95D-05 DXMaxT set to 1.40D-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 --- 0.00070 0.00251 0.00503 0.00628 0.00879 Eigenvalues --- 0.01148 0.01477 0.01534 0.01720 0.01796 Eigenvalues --- 0.01821 0.01843 0.01889 0.02043 0.02075 Eigenvalues --- 0.02078 0.02123 0.02138 0.02143 0.02171 Eigenvalues --- 0.02179 0.02182 0.02209 0.02215 0.02233 Eigenvalues --- 0.02309 0.02337 0.02395 0.02457 0.02503 Eigenvalues --- 0.02534 0.03598 0.04767 0.05013 0.05482 Eigenvalues --- 0.05766 0.06375 0.06635 0.07146 0.07387 Eigenvalues --- 0.07608 0.08490 0.09433 0.11314 0.12737 Eigenvalues --- 0.14937 0.15675 0.15824 0.15883 0.15957 Eigenvalues --- 0.15998 0.16006 0.16009 0.16014 0.16065 Eigenvalues --- 0.16175 0.16206 0.18812 0.21591 0.22040 Eigenvalues --- 0.22619 0.23002 0.23270 0.23625 0.23738 Eigenvalues --- 0.23802 0.23978 0.24212 0.24746 0.25017 Eigenvalues --- 0.25028 0.25218 0.25454 0.25843 0.26190 Eigenvalues --- 0.27604 0.28366 0.32311 0.32895 0.34378 Eigenvalues --- 0.34450 0.34753 0.34980 0.35231 0.35324 Eigenvalues --- 0.35367 0.35391 0.35448 0.35529 0.35792 Eigenvalues --- 0.35845 0.35906 0.36275 0.36763 0.39962 Eigenvalues --- 0.40483 0.40801 0.41161 0.41843 0.42484 Eigenvalues --- 0.43111 0.44189 0.45042 0.45698 0.45835 Eigenvalues --- 0.46616 0.46764 0.46799 0.47320 0.48661 Eigenvalues --- 0.49167 0.50973 0.51654 0.52376 0.52426 Eigenvalues --- 0.53663 0.54361 0.54501 0.55856 0.57410 Eigenvalues --- 0.59909 0.65330 1.26885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.99495024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.96525278D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11303 -0.00000 0.00000 -0.00000 -0.00000 2.11303 A7 2.25322 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87896 -0.00000 0.00000 -0.00000 -0.00000 1.87896 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93409 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84574 0.00000 0.00000 0.00001 0.00001 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 -0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15368 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 -0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 -0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 -0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 0.00000 0.00000 -0.00000 -0.00000 -2.86443 D6 -0.76029 -0.00000 0.00000 -0.00001 -0.00001 -0.76030 D7 1.31301 0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 -0.00000 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0.10031 0.00000 0.00000 0.00001 0.00001 0.10032 D46 -3.03404 0.00000 0.00000 0.00001 0.00001 -3.03404 D47 -1.94737 -0.00000 0.00000 0.00001 0.00001 -1.94736 D48 1.20146 -0.00000 0.00000 0.00001 0.00001 1.20147 D49 2.23808 0.00000 0.00000 0.00002 0.00002 2.23810 D50 -0.89627 0.00000 0.00000 0.00001 0.00001 -0.89626 D51 -3.10973 0.00000 0.00000 0.00000 0.00000 -3.10972 D52 -0.02718 0.00000 0.00000 0.00000 0.00000 -0.02717 D53 -0.02177 0.00000 0.00000 -0.00000 -0.00000 -0.02177 D54 3.06078 0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 -0.00000 0.00000 -0.00001 -0.00001 0.05296 D56 -3.12591 -0.00000 0.00000 -0.00000 -0.00000 -3.12592 D57 -3.03382 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07049 -0.00000 0.00000 -0.00000 -0.00000 0.07048 D59 3.13790 -0.00000 0.00000 0.00000 0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 0.00000 0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 0.00000 0.00000 -3.13903 D63 -3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00505 -0.00000 0.00000 -0.00001 -0.00001 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05060 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06273 D70 -0.04073 -0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08285 -0.00000 0.00000 -0.00001 -0.00001 0.08284 D72 -3.11796 0.00000 0.00000 -0.00001 -0.00001 -3.11797 D73 -3.06588 -0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00000 -0.00000 0.01649 D75 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09279 0.00000 0.00000 0.00003 0.00003 -3.09276 D80 0.04961 0.00000 0.00000 0.00002 0.00002 0.04963 D81 0.05910 0.00000 0.00000 0.00003 0.00003 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-3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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 0.000029 0.000004 NO Predicted change in Energy=-1.058875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200616 5.357085 7.722672 2 9 0 -0.350326 7.417695 1.470740 3 9 0 2.953040 10.149584 4.813953 4 8 0 2.730503 5.925543 5.047780 5 1 0 1.785851 5.732442 4.980409 6 7 0 5.157783 6.088593 1.631149 7 7 0 4.905891 8.150319 2.525098 8 7 0 4.746083 7.199303 3.470555 9 7 0 1.883072 7.727622 8.746272 10 7 0 -0.105854 9.147181 15.942167 11 6 0 5.151217 7.434003 1.443935 12 6 0 4.894585 5.980215 2.920201 13 6 0 4.414731 7.548950 4.827994 14 6 0 2.915048 7.317003 5.135228 15 6 0 2.014597 8.094488 4.123512 16 6 0 1.193858 7.391070 3.236682 17 6 0 0.433604 8.105376 2.323379 18 6 0 0.416641 9.500938 2.307406 19 6 0 1.256363 10.198365 3.160835 20 6 0 2.045564 9.486281 4.024504 21 6 0 2.563423 7.842094 6.471006 22 6 0 2.206536 7.121621 7.593466 23 6 0 1.769011 5.504594 9.340595 24 6 0 1.643024 6.851169 9.725537 25 6 0 1.270524 7.320971 11.068313 26 6 0 1.069481 6.427817 12.128649 27 6 0 0.715412 6.893324 13.384784 28 6 0 0.558103 8.269101 13.595892 29 6 0 0.758848 9.171601 12.542462 30 6 0 1.112163 8.695743 11.291210 31 6 0 0.191990 8.753352 14.890245 32 1 0 5.338779 7.900846 0.486264 33 1 0 4.804002 5.067555 3.491102 34 1 0 1.168692 6.308324 3.199106 35 1 0 -0.299752 9.996188 1.651397 36 1 0 2.577577 8.920127 6.596195 37 1 0 1.618260 4.621560 9.947173 38 1 0 1.190761 5.359529 11.987095 39 1 0 0.561493 6.197747 14.202233 40 1 0 0.636677 10.236129 12.709715 41 1 0 1.268838 9.385405 10.469539 42 1 0 4.668681 8.597135 4.970097 43 1 0 4.999611 6.932009 5.514449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059750 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785493 4.951085 4.236356 0.000000 5 H 2.798737 4.440846 4.571781 0.966537 0.000000 6 N 6.810770 5.668466 5.610951 4.194239 4.765953 7 N 6.491182 5.410751 3.612415 4.005730 4.648584 8 N 5.287123 5.479082 3.704575 2.858788 3.632398 9 N 2.601546 7.616921 4.740660 4.200532 4.262853 10 N 9.340489 14.576457 11.584420 11.709464 11.636113 11 C 7.241697 5.501633 4.854212 4.595977 5.169879 12 C 5.541614 5.628177 4.973885 3.035265 3.737656 13 C 4.252733 5.830450 2.983292 2.349549 3.199053 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525697 3.617749 2.362372 2.463963 2.523066 16 C 5.027401 2.346010 3.632066 2.790900 2.478324 17 C 6.310928 1.347013 4.090147 4.177294 3.810407 18 C 7.048347 2.372372 3.624478 5.064293 4.818843 19 C 6.718628 3.629049 2.369366 4.898026 4.851358 20 C 5.545336 4.067069 1.373577 3.767637 3.882334 21 C 2.805987 5.802819 2.867426 2.393043 2.697615 22 C 1.769270 6.641760 4.177501 2.861060 2.989124 23 C 1.680987 8.371748 6.593052 4.419267 4.366167 24 C 2.560208 8.510939 6.059648 4.890890 4.877314 25 C 3.989390 9.733957 7.067456 6.350242 6.312809 26 C 4.673175 10.797533 8.420458 7.290403 7.217621 27 C 6.051890 11.973103 9.437655 8.631501 8.551432 28 C 6.758136 12.188907 9.294858 9.125886 9.064687 29 C 6.313446 11.264523 8.093255 8.402058 8.370615 30 C 5.006579 10.010690 6.888929 7.019505 7.004371 31 C 8.181889 13.496711 10.540613 10.550577 10.481944 32 H 8.287604 5.793836 5.429315 5.613586 6.125570 33 H 4.976709 6.014326 5.568034 2.731078 3.430647 34 H 4.736282 2.554480 4.532869 2.450177 1.971184 35 H 8.039496 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090994 2.197481 3.374687 3.660455 37 H 2.414237 9.140220 7.660981 5.190521 5.092238 38 H 4.382365 10.826113 8.803648 7.130587 7.041793 39 H 6.736330 12.822269 10.463092 9.411838 9.314375 40 H 7.149935 11.628942 8.228978 9.037173 9.019200 41 H 4.963955 9.352645 5.950308 6.595648 6.613773 42 H 4.915886 6.231133 2.319030 3.301511 4.064146 43 H 3.897564 6.723786 3.877104 2.525788 3.471659 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002195 6.929583 6.025707 0.000000 10 N 15.552044 14.357196 13.523189 7.599466 0.000000 11 C 1.358389 1.319927 2.080001 8.005692 15.516781 12 C 1.320104 2.205808 1.345778 6.787175 14.304043 13 C 3.592296 2.430271 1.440378 4.668417 12.104333 14 C 4.337905 3.386835 2.477434 3.777992 11.369491 15 C 4.484986 3.304183 2.947664 4.639159 12.053427 16 C 4.470669 3.855127 3.565077 5.562721 12.891956 17 C 5.183094 4.477060 4.553510 6.595242 13.669227 18 C 5.880463 4.693072 5.039296 6.837695 13.649354 19 C 5.869518 4.232931 4.611772 6.139580 12.896631 20 C 5.192141 3.494922 3.581889 5.041268 12.115044 21 C 5.764520 4.599169 3.765620 2.377565 9.926288 22 C 6.732476 5.833789 4.842906 1.341949 8.896676 23 C 8.441587 7.955556 6.796497 2.303928 7.769448 24 C 8.857436 8.011268 6.991064 1.335947 6.853958 25 C 10.280545 9.321493 8.355851 2.435663 5.383671 26 C 11.270616 10.483952 9.437965 3.713744 4.829004 27 C 12.590877 11.707815 10.706627 4.855437 3.506360 28 C 13.002567 11.894531 11.009364 5.056437 2.591693 29 C 12.161921 10.889838 10.103836 4.214263 3.508034 30 C 10.792639 9.567371 8.752563 2.829888 4.828951 31 C 14.407070 13.246939 12.392101 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955425 16.434181 33 H 2.151071 3.232179 2.132633 6.574542 13.992107 34 H 4.291808 4.220651 3.696655 5.770251 13.117514 35 H 6.712257 5.591896 6.049161 7.761982 14.317281 36 H 6.271103 4.752629 4.175318 2.554846 9.726230 37 H 9.156237 8.851433 7.640329 3.340646 7.706735 38 H 11.113705 10.541352 9.410449 4.073095 5.627621 39 H 13.385438 12.611178 11.562129 5.818470 3.488823 40 H 12.664007 11.238470 10.558012 4.853348 3.490832 41 H 10.203431 8.824270 8.115175 2.468841 5.647671 42 H 4.204828 2.496785 2.051476 4.772333 11.978525 43 H 3.976982 3.229440 2.076831 4.559660 11.819902 11 12 13 14 15 11 C 0.000000 12 C 2.087755 0.000000 13 C 3.465181 2.516121 0.000000 14 C 4.317381 3.257593 1.548302 0.000000 15 C 4.177889 3.769939 2.560185 1.561687 0.000000 16 C 4.344707 3.973167 3.596001 2.563681 1.398169 17 C 4.845621 4.977235 4.736252 3.832179 2.395859 18 C 5.237749 5.729136 5.113545 4.359839 2.798180 19 C 5.075365 5.575604 4.446808 3.866744 2.434741 20 C 4.529488 4.650688 3.164142 2.587562 1.395654 21 C 5.668744 4.637793 2.492541 1.477722 2.423972 22 C 6.825354 5.510701 3.564628 2.565755 3.608863 23 C 8.804497 7.156597 5.616297 4.720523 5.829736 24 C 9.012882 7.592352 5.670554 4.786020 5.750356 25 C 10.377919 9.017936 6.991394 6.156783 7.027250 26 C 11.481989 9.981346 8.108464 7.287297 8.231236 27 C 12.749610 11.305164 9.345237 8.548279 9.428777 28 C 13.017839 11.747955 9.605635 8.834281 9.585294 29 C 12.061901 10.948843 8.689735 7.934472 8.579965 30 C 10.717965 9.578862 7.348146 6.561054 7.249262 31 C 14.392285 13.156240 10.978662 10.229296 10.939769 32 H 1.081783 3.132121 4.452899 5.275244 4.931252 33 H 3.148258 1.080315 2.845370 3.366201 4.164498 34 H 4.495363 3.750697 3.837864 2.795669 2.181849 35 H 6.026682 6.687230 6.189191 5.445186 3.883816 36 H 5.947938 5.246384 2.895133 2.195067 2.666981 37 H 9.627912 7.871377 6.526550 5.665853 6.792153 38 H 11.451938 9.813875 8.151091 7.331641 8.366281 39 H 13.614993 12.087483 10.224947 9.434115 10.358077 40 H 12.455953 11.492483 9.144186 8.431199 8.955902 41 H 10.017104 9.040678 6.715373 5.953417 6.518795 42 H 3.744267 3.331873 1.087830 2.177437 2.830816 43 H 4.104152 2.765332 1.092668 2.153470 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541184 4.669931 4.969508 4.268214 2.992808 22 C 4.481037 5.646670 6.066903 5.478814 4.284276 23 C 6.414620 7.601888 8.201550 7.777128 6.647641 24 C 6.526752 7.604452 7.972075 7.378926 6.293460 25 C 7.832320 8.819842 9.068345 8.414738 7.409758 26 C 8.944853 9.968042 10.311503 9.730038 8.716886 27 C 10.171560 11.131180 11.384077 10.758488 9.803447 28 C 10.415775 11.274390 11.356380 10.634851 9.762456 29 C 9.484570 10.279703 10.246070 9.450751 8.620341 30 C 8.159919 9.012823 9.046593 8.269321 7.368936 31 C 11.775614 12.585880 12.607030 11.865919 11.047048 32 H 5.000504 5.241905 5.486738 5.394260 5.087043 33 H 4.300767 5.449066 6.348619 6.246601 5.236280 34 H 1.083690 2.129942 3.399044 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849474 4.837427 3.896306 2.686478 37 H 7.271932 8.465378 9.144303 8.791252 7.676335 38 H 8.983146 10.074740 10.556843 10.065859 9.009087 39 H 11.048403 12.031732 12.345808 11.764364 10.798291 40 H 9.906723 10.604590 10.430578 9.569041 8.830636 41 H 7.503147 8.288306 8.207315 7.353790 6.492455 42 H 4.066168 5.018249 5.097709 4.181063 2.926682 43 H 4.459005 5.692815 6.155335 5.497317 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471990 5.548944 4.971853 3.755162 2.420694 30 C 5.105804 4.165192 3.797339 2.477014 1.401699 31 C 8.794184 7.743638 6.621181 5.691925 4.221625 32 H 6.597210 7.805796 9.842989 10.006227 11.351947 33 H 4.647374 5.272135 6.604448 7.213961 8.658953 34 H 3.873377 4.587916 6.222881 6.566123 7.934749 35 H 6.005541 7.060652 9.142098 8.880162 9.914679 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943585 38 H 6.202788 4.841564 2.712818 2.746667 2.167436 39 H 8.153739 6.872809 5.057083 4.651610 3.403793 40 H 6.954512 6.191980 5.917819 4.623419 3.405013 41 H 4.477279 3.778332 4.072515 2.667565 2.149516 42 H 2.693497 3.888620 6.088772 5.900611 7.096781 43 H 2.770969 3.487053 5.207080 5.385766 6.700954 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487667 13.739083 13.958969 12.959263 11.629402 33 H 9.508111 10.859785 11.418596 10.730032 9.361362 34 H 8.930893 10.212527 10.597671 9.780829 8.437127 35 H 11.152617 12.179109 12.099162 10.973417 9.829072 36 H 6.252520 7.325334 7.314224 6.223271 4.923510 37 H 2.884884 4.218200 5.267033 5.308200 4.319900 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300906 9.451891 9.560795 8.541517 7.253621 43 H 7.710238 8.960917 9.317969 8.508397 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319623 0.000000 33 H 12.837298 4.164441 0.000000 34 H 11.983941 5.223530 3.852304 0.000000 35 H 13.306148 6.127073 7.329682 4.260525 0.000000 36 H 8.631924 6.781919 5.425945 4.510730 5.821337 37 H 6.598478 10.681983 7.213094 6.970200 10.069027 38 H 4.576446 12.487332 9.237027 8.839086 11.425712 39 H 2.672267 14.623638 11.576033 11.020422 13.141285 40 H 2.674152 13.303234 11.360615 10.303512 11.100490 41 H 4.593662 10.882744 8.935311 7.895420 8.977370 42 H 10.884599 4.586786 3.829317 4.541475 6.136485 43 H 10.692805 5.131892 2.758329 4.519484 7.238482 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607793 2.211026 0.000000 39 H 8.326329 4.659040 2.450596 0.000000 40 H 6.547830 6.333919 4.960889 4.306018 0.000000 41 H 4.114860 4.805120 4.303109 4.959284 2.478255 42 H 2.668564 7.062687 8.474449 10.385489 8.879473 43 H 3.314972 6.034961 7.673017 9.783334 9.040147 41 42 43 41 H 0.000000 42 H 6.513383 0.000000 43 H 6.670138 1.782829 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): 0.3167415 0.0585091 0.0553885 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 2805.6456382443 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1020. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2339 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1020. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2167 1835. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 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 0.000000250 0.000000042 0.000000223 2 9 -0.000001473 -0.000000424 0.000000740 3 9 -0.000000522 -0.000000180 -0.000000400 4 8 -0.000000439 -0.000000183 -0.000000075 5 1 -0.000000662 -0.000000158 0.000000296 6 7 -0.000001512 -0.000000473 -0.000000765 7 7 -0.000000943 -0.000000390 -0.000000838 8 7 -0.000001170 -0.000000446 -0.000000731 9 7 0.000000618 0.000000155 -0.000000091 10 7 0.000002576 0.000000809 0.000000438 11 6 -0.000001635 -0.000000415 -0.000000792 12 6 -0.000001047 -0.000000367 -0.000000630 13 6 -0.000000757 -0.000000295 -0.000000559 14 6 -0.000000420 -0.000000105 -0.000000031 15 6 -0.000000696 -0.000000371 -0.000000005 16 6 -0.000000986 -0.000000295 0.000000275 17 6 -0.000001394 -0.000000347 0.000000376 18 6 -0.000001200 -0.000000535 0.000000358 19 6 -0.000001059 -0.000000370 -0.000000009 20 6 -0.000000899 -0.000000225 -0.000000165 21 6 -0.000000109 -0.000000061 -0.000000395 22 6 0.000000091 0.000000148 0.000000247 23 6 0.000000702 0.000000225 0.000000189 24 6 0.000000728 0.000000198 0.000000460 25 6 0.000001174 0.000000434 0.000000218 26 6 0.000001482 0.000000492 0.000000346 27 6 0.000001794 0.000000716 0.000000490 28 6 0.000001920 0.000000552 0.000000316 29 6 0.000001593 0.000000482 0.000000302 30 6 0.000001245 0.000000334 0.000000155 31 6 0.000002185 0.000000776 0.000000585 32 1 -0.000001803 -0.000000612 -0.000000950 33 1 -0.000001010 -0.000000314 -0.000000486 34 1 -0.000001083 -0.000000343 0.000000429 35 1 -0.000001520 -0.000000473 0.000000469 36 1 -0.000000092 0.000000004 -0.000000209 37 1 0.000000824 0.000000246 0.000000433 38 1 0.000001404 0.000000441 0.000000477 39 1 0.000002041 0.000000658 0.000000589 40 1 0.000001641 0.000000536 0.000000199 41 1 0.000001016 0.000000335 0.000000075 42 1 -0.000000607 -0.000000131 -0.000000853 43 1 -0.000000243 -0.000000067 -0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002576 RMS 0.000000796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000042 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 25 28 DE= -3.14D-11 DEPred=-1.06D-11 R= 2.96D+00 Trust test= 2.96D+00 RLast= 7.42D-05 DXMaxT set to 1.40D-01 ITU= 0 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 --- 0.00072 0.00261 0.00505 0.00575 0.00793 Eigenvalues --- 0.01161 0.01489 0.01537 0.01722 0.01796 Eigenvalues --- 0.01824 0.01859 0.01899 0.02045 0.02075 Eigenvalues --- 0.02079 0.02127 0.02138 0.02143 0.02175 Eigenvalues --- 0.02179 0.02183 0.02209 0.02215 0.02234 Eigenvalues --- 0.02314 0.02337 0.02398 0.02458 0.02503 Eigenvalues --- 0.02537 0.03576 0.04794 0.05027 0.05482 Eigenvalues --- 0.05812 0.06391 0.06644 0.07193 0.07390 Eigenvalues --- 0.07575 0.08491 0.09483 0.11353 0.12734 Eigenvalues --- 0.14970 0.15667 0.15864 0.15886 0.15944 Eigenvalues --- 0.15999 0.16006 0.16009 0.16017 0.16072 Eigenvalues --- 0.16177 0.16215 0.18718 0.21658 0.22037 Eigenvalues --- 0.22622 0.23002 0.23284 0.23616 0.23740 Eigenvalues --- 0.23805 0.23991 0.24205 0.24744 0.25018 Eigenvalues --- 0.25030 0.25202 0.25476 0.25849 0.26206 Eigenvalues --- 0.27610 0.28362 0.32343 0.32965 0.34392 Eigenvalues --- 0.34504 0.34794 0.34981 0.35235 0.35324 Eigenvalues --- 0.35368 0.35391 0.35448 0.35529 0.35793 Eigenvalues --- 0.35849 0.35913 0.36341 0.36889 0.39996 Eigenvalues --- 0.40533 0.40767 0.41164 0.41848 0.42485 Eigenvalues --- 0.43113 0.44165 0.45103 0.45703 0.45850 Eigenvalues --- 0.46620 0.46744 0.46807 0.47331 0.48622 Eigenvalues --- 0.49165 0.51137 0.51659 0.52402 0.52426 Eigenvalues --- 0.53670 0.54426 0.54711 0.55853 0.57438 Eigenvalues --- 0.59962 0.65297 1.26904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.20626936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.18818646D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11303 -0.00000 0.00000 -0.00000 -0.00000 2.11303 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87896 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93545 A26 1.84575 -0.00000 0.00000 -0.00000 -0.00000 1.84575 A27 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 0.00000 0.00000 -0.00000 -0.00000 2.06680 A40 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 -0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 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2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 0.00000 0.00000 0.00001 0.00001 -2.86442 D6 -0.76030 -0.00000 0.00000 0.00001 0.00001 -0.76029 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31302 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 -0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10572 -0.00000 0.00000 0.00000 0.00000 3.10572 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78165 0.00000 0.00000 0.00001 0.00001 1.78166 D21 -0.33356 0.00000 0.00000 0.00001 0.00001 -0.33355 D22 -2.41290 0.00000 0.00000 0.00001 0.00001 -2.41289 D23 -1.31347 0.00000 0.00000 0.00001 0.00001 -1.31346 D24 2.85450 0.00000 0.00000 0.00001 0.00001 2.85451 D25 0.77516 0.00000 0.00000 0.00001 0.00001 0.77517 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 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-0.00001 0.10031 D46 -3.03404 0.00000 0.00000 -0.00001 -0.00001 -3.03404 D47 -1.94736 -0.00000 0.00000 -0.00001 -0.00001 -1.94737 D48 1.20147 -0.00000 0.00000 -0.00001 -0.00001 1.20146 D49 2.23810 -0.00000 0.00000 -0.00001 -0.00001 2.23808 D50 -0.89626 -0.00000 0.00000 -0.00001 -0.00001 -0.89627 D51 -3.10972 -0.00000 0.00000 0.00000 0.00000 -3.10972 D52 -0.02717 0.00000 0.00000 0.00000 0.00000 -0.02717 D53 -0.02177 0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 -0.00000 0.00000 -0.00000 -0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13903 D63 -3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 -0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05060 D69 3.06273 -0.00000 0.00000 0.00000 0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00001 0.00001 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09276 -0.00000 0.00000 -0.00005 -0.00005 -3.09282 D80 0.04963 -0.00000 0.00000 -0.00005 -0.00005 0.04958 D81 0.05912 -0.00000 0.00000 -0.00006 -0.00006 0.05906 D82 -3.08167 -0.00000 0.00000 -0.00005 -0.00005 -3.08172 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13514 -0.00000 0.00000 -0.00001 -0.00001 -3.13515 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.570896D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200642 5.357082 7.722678 2 9 0 -0.350350 7.417665 1.470781 3 9 0 2.953041 10.149580 4.813949 4 8 0 2.730534 5.925538 5.047785 5 1 0 1.785884 5.732429 4.980415 6 7 0 5.157774 6.088616 1.631126 7 7 0 4.905891 8.150338 2.525086 8 7 0 4.746087 7.199318 3.470540 9 7 0 1.883088 7.727619 8.746273 10 7 0 -0.105883 9.147193 15.942152 11 6 0 5.151209 7.434027 1.443919 12 6 0 4.894584 5.980232 2.920180 13 6 0 4.414746 7.548960 4.827983 14 6 0 2.915069 7.317000 5.135231 15 6 0 2.014601 8.094477 4.123523 16 6 0 1.193854 7.391053 3.236705 17 6 0 0.433586 8.105353 2.323409 18 6 0 0.416615 9.500915 2.307433 19 6 0 1.256344 10.198348 3.160850 20 6 0 2.045559 9.486270 4.024511 21 6 0 2.563446 7.842090 6.471009 22 6 0 2.206558 7.121618 7.593470 23 6 0 1.769027 5.504592 9.340598 24 6 0 1.643035 6.851167 9.725538 25 6 0 1.270526 7.320971 11.068311 26 6 0 1.069412 6.427815 12.128631 27 6 0 0.715336 6.893325 13.384763 28 6 0 0.558089 8.269108 13.595884 29 6 0 0.758903 9.171609 12.542468 30 6 0 1.112225 8.695748 11.291220 31 6 0 0.191967 8.753361 14.890233 32 1 0 5.338765 7.900873 0.486249 33 1 0 4.804003 5.067570 3.491077 34 1 0 1.168693 6.308306 3.199132 35 1 0 -0.299789 9.996158 1.651432 36 1 0 2.577599 8.920124 6.596198 37 1 0 1.618279 4.621557 9.947176 38 1 0 1.190639 5.359522 11.987069 39 1 0 0.561362 6.197747 14.202200 40 1 0 0.636779 10.236142 12.709730 41 1 0 1.268953 9.385412 10.469560 42 1 0 4.668688 8.597147 4.970084 43 1 0 4.999638 6.932024 5.514432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059729 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785494 4.951086 4.236356 0.000000 5 H 2.798734 4.440839 4.571781 0.966537 0.000000 6 N 6.810784 5.668467 5.610939 4.194240 4.765947 7 N 6.491195 5.410770 3.612407 4.005736 4.648588 8 N 5.287136 5.479086 3.704566 2.858789 3.632395 9 N 2.601545 7.616896 4.740661 4.200532 4.262853 10 N 9.340491 14.576406 11.584417 11.709464 11.636111 11 C 7.241710 5.501649 4.854202 4.595983 5.169880 12 C 5.541627 5.628171 4.973873 3.035261 3.737645 13 C 4.252745 5.830453 2.983287 2.349549 3.199052 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525689 3.617749 2.362372 2.463964 2.523063 16 C 5.027386 2.346010 3.632066 2.790901 2.478318 17 C 6.310910 1.347013 4.090147 4.177294 3.810402 18 C 7.048332 2.372372 3.624478 5.064293 4.818840 19 C 6.718618 3.629049 2.369366 4.898026 4.851357 20 C 5.545330 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802812 2.867428 2.393043 2.697618 22 C 1.769270 6.641743 4.177503 2.861060 2.989125 23 C 1.680987 8.371716 6.593053 4.419268 4.366164 24 C 2.560208 8.510906 6.059650 4.890891 4.877312 25 C 3.989391 9.733919 7.067456 6.350243 6.312807 26 C 4.673177 10.797467 8.420461 7.290404 7.217610 27 C 6.051891 11.973036 9.437657 8.631502 8.551422 28 C 6.758137 12.188861 9.294856 9.125887 9.064685 29 C 6.313447 11.264503 8.093249 8.402058 8.370621 30 C 5.006579 10.010676 6.888923 7.019505 7.004379 31 C 8.181891 13.496662 10.540610 10.550577 10.481941 32 H 8.287617 5.793861 5.429305 5.613594 6.125573 33 H 4.976721 6.014308 5.568022 2.731066 3.430628 34 H 4.736266 2.554479 4.532870 2.450179 1.971175 35 H 8.039478 2.585308 4.539378 6.106391 5.797547 36 H 3.755838 6.090990 2.197483 3.374687 3.660459 37 H 2.414236 9.140186 7.660982 5.190521 5.092234 38 H 4.382368 10.826029 8.803656 7.130590 7.041773 39 H 6.736332 12.822186 10.463096 9.411839 9.314359 40 H 7.149936 11.628938 8.228968 9.037173 9.019211 41 H 4.963955 9.352657 5.950298 6.595649 6.613790 42 H 4.915897 6.231136 2.319024 3.301511 4.064145 43 H 3.897586 6.723789 3.877100 2.525789 3.471659 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929589 6.025714 0.000000 10 N 15.552056 14.357203 13.523201 7.599465 0.000000 11 C 1.358389 1.319927 2.080001 8.005698 15.516789 12 C 1.320104 2.205808 1.345778 6.787182 14.304058 13 C 3.592296 2.430270 1.440378 4.668427 12.104346 14 C 4.337903 3.386839 2.477433 3.777991 11.369490 15 C 4.484981 3.304191 2.947663 4.639149 12.053409 16 C 4.470669 3.855143 3.565081 5.562703 12.891926 17 C 5.183091 4.477076 4.553513 6.595220 13.669186 18 C 5.880456 4.693082 5.039295 6.837674 13.649311 19 C 5.869507 4.232934 4.611768 6.139565 12.896599 20 C 5.192132 3.494923 3.581883 5.041258 12.115026 21 C 5.764519 4.599171 3.765620 2.377565 9.926286 22 C 6.732482 5.833796 4.842912 1.341949 8.896676 23 C 8.441602 7.955570 6.796511 2.303928 7.769450 24 C 8.857448 8.011279 6.991077 1.335947 6.853958 25 C 10.280557 9.321503 8.355864 2.435663 5.383671 26 C 11.270642 10.483975 9.437993 3.713746 4.829004 27 C 12.590901 11.707836 10.706653 4.855438 3.506360 28 C 13.002579 11.894538 11.009376 5.056437 2.591693 29 C 12.161920 10.889833 10.103834 4.214261 3.508034 30 C 10.792637 9.567365 8.752559 2.829886 4.828951 31 C 14.407082 13.246946 12.392113 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955430 16.434186 33 H 2.151071 3.232179 2.132633 6.574549 13.992125 34 H 4.291815 4.220672 3.696663 5.770233 13.117484 35 H 6.712250 5.591907 6.049160 7.761958 14.317228 36 H 6.271099 4.752627 4.175315 2.554846 9.726227 37 H 9.156254 8.851447 7.640344 3.340646 7.706741 38 H 11.113743 10.541389 9.410491 4.073098 5.627620 39 H 13.385470 12.611207 11.562163 5.818471 3.488823 40 H 12.663997 11.238454 10.557999 4.853345 3.490833 41 H 10.203417 8.824250 8.115156 2.468837 5.647671 42 H 4.204828 2.496782 2.051475 4.772342 11.978537 43 H 3.976985 3.229438 2.076832 4.559677 11.819927 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516121 0.000000 14 C 4.317384 3.257588 1.548301 0.000000 15 C 4.177892 3.769930 2.560185 1.561687 0.000000 16 C 4.344719 3.973161 3.596004 2.563682 1.398169 17 C 4.845632 4.977226 4.736254 3.832180 2.395859 18 C 5.237754 5.729125 5.113545 4.359839 2.798179 19 C 5.075362 5.575592 4.446807 3.866745 2.434741 20 C 4.529484 4.650677 3.164140 2.587562 1.395654 21 C 5.668745 4.637792 2.492543 1.477722 2.423969 22 C 6.825361 5.510706 3.564636 2.565755 3.608855 23 C 8.804511 7.156613 5.616312 4.720524 5.829725 24 C 9.012893 7.592365 5.670568 4.786021 5.750345 25 C 10.377929 9.017950 6.991408 6.156783 7.027236 26 C 11.482013 9.981375 8.108495 7.287301 8.231216 27 C 12.749631 11.305192 9.345265 8.548281 9.428755 28 C 13.017848 11.747970 9.605649 8.834280 9.585278 29 C 12.061897 10.948844 8.689733 7.934469 8.579956 30 C 10.717960 9.578861 7.348142 6.561051 7.249254 31 C 14.392293 13.156254 10.978675 10.229295 10.939752 32 H 1.081783 3.132121 4.452899 5.275248 4.931258 33 H 3.148258 1.080315 2.845371 3.366192 4.164483 34 H 4.495382 3.750695 3.837869 2.795670 2.181849 35 H 6.026688 6.687219 6.189192 5.445186 3.883816 36 H 5.947936 5.246379 2.895131 2.195066 2.666980 37 H 9.627927 7.871395 6.526565 5.665853 6.792142 38 H 11.451974 9.813917 8.151136 7.331648 8.366257 39 H 13.615022 12.087519 10.224984 9.434119 10.358052 40 H 12.455939 11.492474 9.144173 8.431194 8.955896 41 H 10.017087 9.040663 6.715352 5.953410 6.518796 42 H 3.744265 3.331874 1.087830 2.177437 2.830817 43 H 4.104151 2.765337 1.092668 2.153470 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386485 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541178 4.669926 4.969502 4.268211 2.992806 22 C 4.481023 5.646655 6.066889 5.478804 4.284270 23 C 6.414598 7.601862 8.201526 7.777112 6.647632 24 C 6.526730 7.604425 7.972049 7.378908 6.293449 25 C 7.832295 8.819810 9.068313 8.414716 7.409744 26 C 8.944813 9.967989 10.311451 9.730003 8.716867 27 C 10.171519 11.131126 11.384024 10.758451 9.803426 28 C 10.415746 11.274352 11.356341 10.634823 9.762439 29 C 9.484556 10.279685 10.246051 9.450736 8.620330 30 C 8.159908 9.012810 9.046579 8.269310 7.368927 31 C 11.775584 12.585840 12.606989 11.865888 11.047030 32 H 5.000521 5.241922 5.486748 5.394261 5.087041 33 H 4.300750 5.449048 6.348601 6.246585 5.236265 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941954 4.849471 4.837424 3.896304 2.686477 37 H 7.271910 8.465351 9.144277 8.791235 7.676325 38 H 8.983096 10.074674 10.556780 10.065818 9.009066 39 H 11.048354 12.031666 12.345743 11.764320 10.798268 40 H 9.906718 10.604585 10.430571 9.569033 8.830628 41 H 7.503153 8.288316 8.207323 7.353793 6.492453 42 H 4.066170 5.018251 5.097709 4.181061 2.926680 43 H 4.459007 5.692817 6.155335 5.497316 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726749 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403876 3.775226 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105801 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597212 7.805802 9.843002 10.006237 11.351956 33 H 4.647370 5.272140 6.604465 7.213975 8.658969 34 H 3.873372 4.587902 6.222858 6.566100 7.934723 35 H 6.005535 7.060635 9.142070 8.880131 9.914642 36 H 1.085371 2.089700 4.455489 3.866105 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712819 2.746668 2.167436 39 H 8.153743 6.872811 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477272 3.778328 4.072517 2.667565 2.149516 42 H 2.693498 3.888628 6.088787 5.900624 7.096795 43 H 2.770974 3.487068 5.207106 5.385791 6.700980 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487688 13.739102 13.958975 12.959257 11.629396 33 H 9.508143 10.859816 11.418614 10.730035 9.361363 34 H 8.930851 10.212485 10.597642 9.780816 8.437117 35 H 11.152555 12.179043 12.099115 10.973394 9.829056 36 H 6.252523 7.325336 7.314222 6.223265 4.923504 37 H 2.884886 4.218203 5.267038 5.308205 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084490 2.147331 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300939 9.451922 9.560808 8.541512 7.253613 43 H 7.710288 8.960963 9.317994 8.508401 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319629 0.000000 33 H 12.837316 4.164441 0.000000 34 H 11.983911 5.223553 3.852290 0.000000 35 H 13.306097 6.127085 7.329664 4.260524 0.000000 36 H 8.631921 6.781916 5.425939 4.510727 5.821333 37 H 6.598483 10.681998 7.213112 6.970176 10.068996 38 H 4.576445 12.487365 9.237073 8.839033 11.425636 39 H 2.672267 14.623664 11.576073 11.020371 13.141206 40 H 2.674152 13.303219 11.360609 10.303509 11.100482 41 H 4.593662 10.882726 8.935298 7.895426 8.977380 42 H 10.884612 4.586783 3.829319 4.541479 6.136486 43 H 10.692830 5.131891 2.758337 4.519489 7.238482 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607801 2.211025 0.000000 39 H 8.326333 4.659042 2.450595 0.000000 40 H 6.547821 6.333925 4.960889 4.306018 0.000000 41 H 4.114849 4.805125 4.303109 4.959284 2.478254 42 H 2.668561 7.062702 8.474498 10.385529 8.879454 43 H 3.314972 6.034987 7.673087 9.783393 9.040135 41 42 43 41 H 0.000000 42 H 6.513355 0.000000 43 H 6.670114 1.782829 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): 0.3167410 0.0585091 0.0553886 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 2805.6460215841 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000058 -0.000033 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 2078 1784. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2010 726. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 Conv=0.68D-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 0.000000254 0.000000038 0.000000197 2 9 -0.000001496 -0.000000433 0.000000720 3 9 -0.000000565 -0.000000175 -0.000000433 4 8 -0.000000355 -0.000000207 -0.000000064 5 1 -0.000000699 -0.000000147 0.000000322 6 7 -0.000001596 -0.000000519 -0.000000761 7 7 -0.000000914 -0.000000358 -0.000000798 8 7 -0.000001234 -0.000000413 -0.000000812 9 7 0.000000538 0.000000110 -0.000000012 10 7 0.000002583 0.000000800 0.000000421 11 6 -0.000001643 -0.000000429 -0.000000749 12 6 -0.000000885 -0.000000361 -0.000000560 13 6 -0.000000693 -0.000000288 -0.000000509 14 6 -0.000000611 -0.000000017 -0.000000169 15 6 -0.000000641 -0.000000450 0.000000096 16 6 -0.000001062 -0.000000302 0.000000236 17 6 -0.000001333 -0.000000270 0.000000435 18 6 -0.000001284 -0.000000646 0.000000287 19 6 -0.000001060 -0.000000286 -0.000000005 20 6 -0.000000833 -0.000000214 -0.000000146 21 6 -0.000000105 -0.000000109 -0.000000228 22 6 0.000000186 0.000000221 0.000000146 23 6 0.000000634 0.000000207 0.000000252 24 6 0.000000738 0.000000270 0.000000374 25 6 0.000001216 0.000000408 0.000000194 26 6 0.000001483 0.000000524 0.000000377 27 6 0.000001831 0.000000713 0.000000443 28 6 0.000001914 0.000000570 0.000000303 29 6 0.000001568 0.000000444 0.000000313 30 6 0.000001235 0.000000339 0.000000158 31 6 0.000002181 0.000000795 0.000000604 32 1 -0.000001802 -0.000000610 -0.000000957 33 1 -0.000000996 -0.000000329 -0.000000520 34 1 -0.000001065 -0.000000354 0.000000399 35 1 -0.000001502 -0.000000452 0.000000465 36 1 -0.000000090 -0.000000032 -0.000000208 37 1 0.000000844 0.000000270 0.000000455 38 1 0.000001443 0.000000419 0.000000443 39 1 0.000002049 0.000000656 0.000000604 40 1 0.000001627 0.000000544 0.000000200 41 1 0.000001005 0.000000335 0.000000063 42 1 -0.000000598 -0.000000150 -0.000000845 43 1 -0.000000267 -0.000000112 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002583 RMS 0.000000797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000042 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 25 29 DE= 2.27D-12 DEPred=-8.57D-12 R=-2.65D-01 Trust test=-2.65D-01 RLast= 1.19D-04 DXMaxT set to 7.01D-02 ITU= -1 0 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 --- 0.00070 0.00242 0.00510 0.00556 0.00751 Eigenvalues --- 0.01162 0.01493 0.01539 0.01719 0.01796 Eigenvalues --- 0.01823 0.01870 0.01889 0.02043 0.02075 Eigenvalues --- 0.02079 0.02130 0.02138 0.02143 0.02174 Eigenvalues --- 0.02179 0.02183 0.02209 0.02215 0.02235 Eigenvalues --- 0.02313 0.02342 0.02396 0.02459 0.02503 Eigenvalues --- 0.02536 0.03574 0.04796 0.05030 0.05498 Eigenvalues --- 0.05959 0.06291 0.06660 0.07207 0.07413 Eigenvalues --- 0.07582 0.08491 0.09500 0.11386 0.12753 Eigenvalues --- 0.15010 0.15673 0.15870 0.15896 0.15957 Eigenvalues --- 0.15999 0.16006 0.16010 0.16018 0.16074 Eigenvalues --- 0.16182 0.16257 0.18760 0.21697 0.22037 Eigenvalues --- 0.22662 0.23001 0.23248 0.23626 0.23756 Eigenvalues --- 0.23809 0.24000 0.24216 0.24748 0.25021 Eigenvalues --- 0.25046 0.25191 0.25458 0.25853 0.26237 Eigenvalues --- 0.27609 0.28379 0.32342 0.32900 0.34396 Eigenvalues --- 0.34492 0.34835 0.34984 0.35239 0.35324 Eigenvalues --- 0.35367 0.35392 0.35448 0.35529 0.35796 Eigenvalues --- 0.35856 0.35909 0.36382 0.37083 0.40019 Eigenvalues --- 0.40542 0.40758 0.41197 0.41849 0.42485 Eigenvalues --- 0.43118 0.44208 0.45165 0.45716 0.45896 Eigenvalues --- 0.46627 0.46762 0.46815 0.47340 0.48679 Eigenvalues --- 0.49161 0.51154 0.51647 0.52385 0.52447 Eigenvalues --- 0.53609 0.54427 0.54909 0.55937 0.57457 Eigenvalues --- 0.59974 0.65199 1.26951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.14022407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40101 0.59899 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 -0.00000 -0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 -0.00000 0.00000 -0.00000 2.49464 R9 2.55208 0.00000 -0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 -0.00000 0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 0.00000 2.53592 R14 2.52457 0.00000 -0.00000 0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 -0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 -0.00000 0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 -0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 -0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 -0.00000 0.00000 -0.00000 2.58818 R31 2.60917 0.00000 -0.00000 0.00000 -0.00000 2.60917 R32 2.05105 0.00000 -0.00000 0.00000 -0.00000 2.05105 R33 2.65728 0.00000 -0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 -0.00000 0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 -0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 -0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 -0.00000 -0.00000 0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 -0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 -0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 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A23 1.95687 0.00000 -0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93545 -0.00000 -0.00000 0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 -0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 -0.00000 0.00000 2.12897 A29 2.05979 -0.00000 -0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 -0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A33 2.06355 0.00000 -0.00000 0.00000 0.00000 2.06355 A34 2.08994 -0.00000 -0.00000 0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 -0.00000 0.00000 2.12860 A36 2.08157 0.00000 -0.00000 0.00000 -0.00000 2.08157 A37 2.05898 -0.00000 0.00000 -0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06680 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 -0.00000 0.00000 0.00000 2.08524 A42 2.15367 0.00000 -0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 0.00000 -0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 0.00000 2.01295 A46 1.96799 0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 -0.00000 -0.00000 0.00000 -0.00000 2.19032 A48 2.12355 0.00000 -0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 -0.00000 0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 -0.00000 0.00000 2.09879 A51 2.23401 -0.00000 -0.00000 0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 -0.00000 0.00000 1.99488 A53 2.10046 -0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 0.00000 -0.00000 0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 -0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 -0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 -0.00000 0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 -0.00000 0.00000 -0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 0.00000 2.09925 A63 2.09497 -0.00000 -0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 0.00000 2.09794 A65 2.09196 0.00000 0.00000 -0.00000 0.00000 2.09196 A66 2.09328 0.00000 -0.00000 0.00000 -0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 -0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 -0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 -0.00000 0.00000 3.14181 A74 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D1 -0.00616 -0.00000 -0.00000 0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 -0.00000 0.00000 -0.00000 3.08079 D3 0.00164 -0.00000 -0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 -0.00000 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0.00001 0.00000 -2.41289 D23 -1.31346 -0.00000 -0.00001 0.00001 0.00000 -1.31346 D24 2.85451 0.00000 -0.00001 0.00001 0.00000 2.85451 D25 0.77517 0.00000 -0.00001 0.00001 0.00000 0.77518 D26 0.00911 0.00000 0.00000 -0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 -0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 -0.00000 0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 -0.00000 -0.00000 -0.00000 -3.14036 D30 1.14852 0.00000 -0.00000 0.00000 0.00000 1.14852 D31 -0.97059 0.00000 -0.00000 0.00000 0.00000 -0.97059 D32 -3.01489 0.00000 -0.00000 0.00000 -0.00000 -3.01490 D33 -3.04483 -0.00000 -0.00000 0.00000 0.00000 -3.04483 D34 1.11924 0.00000 -0.00000 0.00000 0.00000 1.11924 D35 -0.92506 -0.00000 -0.00000 0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 -0.00000 0.00000 -0.00000 -0.95408 D37 -3.07320 0.00000 -0.00000 0.00000 0.00000 -3.07319 D38 1.16568 -0.00000 -0.00000 0.00000 -0.00000 1.16568 D39 -0.04184 -0.00000 -0.00000 -0.00000 -0.00000 -0.04184 D40 -3.12760 -0.00000 -0.00000 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0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 -0.00000 0.00000 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09282 0.00000 0.00003 0.00000 0.00003 -3.09279 D80 0.04958 0.00000 0.00003 0.00000 0.00003 0.04961 D81 0.05906 0.00000 0.00003 0.00000 0.00003 0.05910 D82 -3.08172 0.00000 0.00003 -0.00000 0.00003 -3.08169 D83 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 -0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 -0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 -0.00000 0.00000 -3.13515 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 -0.00000 0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 -0.00000 0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 -0.00000 0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 -0.00000 0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13931 D98 -0.00199 0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.681442D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200625 5.357083 7.722676 2 9 0 -0.350331 7.417679 1.470751 3 9 0 2.953038 10.149581 4.813952 4 8 0 2.730514 5.925540 5.047784 5 1 0 1.785863 5.732436 4.980413 6 7 0 5.157773 6.088608 1.631137 7 7 0 4.905899 8.150331 2.525097 8 7 0 4.746083 7.199311 3.470549 9 7 0 1.883077 7.727621 8.746273 10 7 0 -0.105862 9.147187 15.942163 11 6 0 5.151219 7.434019 1.443931 12 6 0 4.894575 5.980224 2.920189 13 6 0 4.414735 7.548954 4.827991 14 6 0 2.915055 7.317001 5.135230 15 6 0 2.014598 8.094482 4.123515 16 6 0 1.193858 7.391061 3.236689 17 6 0 0.433600 8.105364 2.323387 18 6 0 0.416634 9.500926 2.307412 19 6 0 1.256357 10.198356 3.160837 20 6 0 2.045562 9.486275 4.024506 21 6 0 2.563430 7.842092 6.471008 22 6 0 2.206543 7.121619 7.593469 23 6 0 1.769017 5.504593 9.340597 24 6 0 1.643028 6.851168 9.725539 25 6 0 1.270525 7.320971 11.068314 26 6 0 1.069454 6.427817 12.128643 27 6 0 0.715383 6.893325 13.384777 28 6 0 0.558099 8.269104 13.595890 29 6 0 0.758871 9.171605 12.542466 30 6 0 1.112188 8.695745 11.291215 31 6 0 0.191983 8.753356 14.890242 32 1 0 5.338784 7.900865 0.486263 33 1 0 4.803984 5.067562 3.491085 34 1 0 1.168694 6.308315 3.199116 35 1 0 -0.299762 9.996172 1.651404 36 1 0 2.577583 8.920125 6.596197 37 1 0 1.618267 4.621559 9.947176 38 1 0 1.190712 5.359526 11.987086 39 1 0 0.561442 6.197747 14.202222 40 1 0 0.636719 10.236135 12.709722 41 1 0 1.268884 9.385407 10.469549 42 1 0 4.668682 8.597139 4.970093 43 1 0 4.999622 6.932014 5.514443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059744 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785493 4.951085 4.236356 0.000000 5 H 2.798736 4.440844 4.571781 0.966537 0.000000 6 N 6.810778 5.668453 5.610943 4.194241 4.765951 7 N 6.491191 5.410765 3.612413 4.005738 4.648593 8 N 5.287129 5.479079 3.704570 2.858790 3.632397 9 N 2.601545 7.616915 4.740660 4.200532 4.262854 10 N 9.340490 14.576444 11.584418 11.709464 11.636113 11 C 7.241706 5.501639 4.854207 4.595985 5.169885 12 C 5.541620 5.628160 4.973876 3.035261 3.737648 13 C 4.252738 5.830449 2.983290 2.349549 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525695 3.617749 2.362372 2.463963 2.523065 16 C 5.027397 2.346010 3.632066 2.790900 2.478322 17 C 6.310923 1.347013 4.090148 4.177294 3.810406 18 C 7.048343 2.372372 3.624479 5.064293 4.818842 19 C 6.718626 3.629049 2.369366 4.898026 4.851358 20 C 5.545334 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802818 2.867427 2.393043 2.697616 22 C 1.769270 6.641756 4.177502 2.861060 2.989124 23 C 1.680987 8.371739 6.593052 4.419267 4.366166 24 C 2.560208 8.510930 6.059648 4.890890 4.877313 25 C 3.989390 9.733947 7.067455 6.350242 6.312809 26 C 4.673176 10.797512 8.420459 7.290403 7.217617 27 C 6.051890 11.973082 9.437655 8.631502 8.551429 28 C 6.758137 12.188895 9.294857 9.125887 9.064687 29 C 6.313447 11.264521 8.093252 8.402058 8.370618 30 C 5.006579 10.010690 6.888926 7.019505 7.004375 31 C 8.181890 13.496698 10.540611 10.550577 10.481943 32 H 8.287614 5.793851 5.429310 5.613596 6.125579 33 H 4.976712 6.014296 5.568024 2.731065 3.430628 34 H 4.736277 2.554480 4.532870 2.450178 1.971181 35 H 8.039492 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090994 2.197481 3.374687 3.660457 37 H 2.414237 9.140210 7.660981 5.190521 5.092237 38 H 4.382366 10.826085 8.803651 7.130588 7.041786 39 H 6.736331 12.822242 10.463093 9.411838 9.314370 40 H 7.149935 11.628947 8.228973 9.037173 9.019205 41 H 4.963955 9.352655 5.950303 6.595648 6.613780 42 H 4.915890 6.231132 2.319028 3.301511 4.064145 43 H 3.897574 6.723786 3.877103 2.525789 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929586 6.025710 0.000000 10 N 15.552050 14.357198 13.523193 7.599466 0.000000 11 C 1.358389 1.319927 2.080001 8.005695 15.516784 12 C 1.320104 2.205808 1.345778 6.787177 14.304050 13 C 3.592296 2.430270 1.440378 4.668421 12.104337 14 C 4.337903 3.386841 2.477434 3.777991 11.369491 15 C 4.484978 3.304191 2.947661 4.639157 12.053422 16 C 4.470661 3.855140 3.565075 5.562716 12.891948 17 C 5.183081 4.477072 4.553507 6.595237 13.669217 18 C 5.880447 4.693079 5.039290 6.837690 13.649344 19 C 5.869503 4.232934 4.611766 6.139577 12.896623 20 C 5.192130 3.494925 3.581883 5.041265 12.115039 21 C 5.764519 4.599172 3.765620 2.377565 9.926287 22 C 6.732479 5.833794 4.842909 1.341949 8.896676 23 C 8.441595 7.955564 6.796503 2.303928 7.769449 24 C 8.857442 8.011274 6.991070 1.335947 6.853958 25 C 10.280551 9.321498 8.355856 2.435663 5.383671 26 C 11.270628 10.483962 9.437976 3.713745 4.829004 27 C 12.590888 11.707823 10.706637 4.855438 3.506360 28 C 13.002573 11.894533 11.009369 5.056437 2.591693 29 C 12.161921 10.889835 10.103835 4.214262 3.508034 30 C 10.792638 9.567368 8.752561 2.829887 4.828951 31 C 14.407076 13.246941 12.392105 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955429 16.434183 33 H 2.151071 3.232179 2.132633 6.574543 13.992115 34 H 4.291804 4.220667 3.696656 5.770245 13.117505 35 H 6.712240 5.591903 6.049155 7.761977 14.317268 36 H 6.271100 4.752629 4.175316 2.554846 9.726229 37 H 9.156247 8.851441 7.640336 3.340646 7.706737 38 H 11.113723 10.541368 9.410466 4.073096 5.627620 39 H 13.385453 12.611190 11.562143 5.818471 3.488823 40 H 12.664003 11.238463 10.558006 4.853347 3.490832 41 H 10.203425 8.824262 8.115167 2.468839 5.647671 42 H 4.204827 2.496781 2.051475 4.772336 11.978528 43 H 3.976985 3.229437 2.076832 4.559668 11.819912 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317385 3.257588 1.548302 0.000000 15 C 4.177891 3.769927 2.560184 1.561687 0.000000 16 C 4.344714 3.973153 3.596001 2.563682 1.398169 17 C 4.845625 4.977217 4.736251 3.832180 2.395859 18 C 5.237747 5.729118 5.113543 4.359839 2.798179 19 C 5.075360 5.575588 4.446806 3.866745 2.434741 20 C 4.529484 4.650676 3.164140 2.587562 1.395653 21 C 5.668746 4.637791 2.492542 1.477722 2.423972 22 C 6.825359 5.510703 3.564631 2.565755 3.608861 23 C 8.804506 7.156604 5.616303 4.720523 5.829733 24 C 9.012888 7.592358 5.670560 4.786020 5.750353 25 C 10.377924 9.017942 6.991399 6.156783 7.027246 26 C 11.482000 9.981359 8.108476 7.287298 8.231230 27 C 12.749620 11.305176 9.345247 8.548279 9.428770 28 C 13.017843 11.747962 9.605640 8.834281 9.585289 29 C 12.061899 10.948844 8.689733 7.934471 8.579963 30 C 10.717963 9.578861 7.348144 6.561053 7.249261 31 C 14.392288 13.156246 10.978667 10.229296 10.939764 32 H 1.081783 3.132121 4.452899 5.275250 4.931258 33 H 3.148258 1.080315 2.845371 3.366191 4.164479 34 H 4.495375 3.750685 3.837865 2.795669 2.181849 35 H 6.026680 6.687211 6.189189 5.445186 3.883816 36 H 5.947937 5.246380 2.895132 2.195067 2.666981 37 H 9.627921 7.871386 6.526556 5.665853 6.792150 38 H 11.451955 9.813893 8.151108 7.331644 8.366273 39 H 13.615006 12.087499 10.224961 9.434116 10.358068 40 H 12.455947 11.492479 9.144180 8.431197 8.955901 41 H 10.017096 9.040672 6.715364 5.953414 6.518797 42 H 3.744264 3.331874 1.087830 2.177437 2.830815 43 H 4.104151 2.765338 1.092668 2.153470 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541183 4.669931 4.969507 4.268214 2.992808 22 C 4.481033 5.646667 6.066900 5.478812 4.284275 23 C 6.414613 7.601881 8.201544 7.777124 6.647639 24 C 6.526746 7.604445 7.972068 7.378922 6.293457 25 C 7.832313 8.819833 9.068337 8.414733 7.409754 26 C 8.944840 9.968025 10.311487 9.730028 8.716880 27 C 10.171547 11.131163 11.384062 10.758477 9.803440 28 C 10.415767 11.274380 11.356371 10.634844 9.762451 29 C 9.484568 10.279701 10.246068 9.450749 8.620339 30 C 8.159918 9.012823 9.046593 8.269321 7.368934 31 C 11.775606 12.585870 12.607020 11.865911 11.047043 32 H 5.000516 5.241915 5.486742 5.394259 5.087042 33 H 4.300741 5.449038 6.348593 6.246580 5.236263 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849475 4.837428 3.896307 2.686478 37 H 7.271926 8.465371 9.144296 8.791248 7.676332 38 H 8.983128 10.074718 10.556822 10.065846 9.009080 39 H 11.048387 12.031711 12.345787 11.764350 10.798283 40 H 9.906725 10.604593 10.430582 9.569043 8.830635 41 H 7.503153 8.288315 8.207324 7.353795 6.492456 42 H 4.066167 5.018249 5.097707 4.181060 2.926680 43 H 4.459005 5.692815 6.155333 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726748 3.019094 2.506616 1.400876 27 C 7.219116 5.984558 4.403875 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621182 5.691925 4.221625 32 H 6.597213 7.805801 9.842998 10.006233 11.351952 33 H 4.647369 5.272135 6.604455 7.213967 8.658960 34 H 3.873376 4.587912 6.222873 6.566116 7.934741 35 H 6.005541 7.060648 9.142091 8.880154 9.914671 36 H 1.085370 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202790 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872810 5.057083 4.651610 3.403793 40 H 6.954510 6.191979 5.917819 4.623419 3.405013 41 H 4.477276 3.778330 4.072516 2.667565 2.149516 42 H 2.693497 3.888622 6.088777 5.900615 7.096785 43 H 2.770972 3.487060 5.207091 5.385777 6.700965 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487677 13.739092 13.958972 12.959260 11.629400 33 H 9.508124 10.859798 11.418604 10.730033 9.361362 34 H 8.930878 10.212513 10.597662 9.780827 8.437126 35 H 11.152599 12.179090 12.099151 10.973416 9.829073 36 H 6.252521 7.325335 7.314223 6.223269 4.923508 37 H 2.884885 4.218201 5.267035 5.308202 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300918 9.451902 9.560799 8.541514 7.253616 43 H 7.710258 8.960935 9.317979 8.508398 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837306 4.164441 0.000000 34 H 11.983932 5.223547 3.852278 0.000000 35 H 13.306136 6.127076 7.329655 4.260524 0.000000 36 H 8.631923 6.781918 5.425940 4.510730 5.821337 37 H 6.598480 10.681993 7.213101 6.970192 10.069019 38 H 4.576446 12.487348 9.237046 8.839067 11.425688 39 H 2.672267 14.623650 11.576050 11.020404 13.141261 40 H 2.674152 13.303227 11.360612 10.303514 11.100495 41 H 4.593662 10.882737 8.935305 7.895425 8.977381 42 H 10.884603 4.586783 3.829320 4.541475 6.136483 43 H 10.692815 5.131890 2.758339 4.519485 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607796 2.211025 0.000000 39 H 8.326331 4.659041 2.450596 0.000000 40 H 6.547826 6.333921 4.960889 4.306018 0.000000 41 H 4.114856 4.805122 4.303109 4.959284 2.478255 42 H 2.668562 7.062692 8.474468 10.385504 8.879464 43 H 3.314973 6.034972 7.673046 9.783358 9.040142 41 42 43 41 H 0.000000 42 H 6.513371 0.000000 43 H 6.670129 1.782829 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): 0.3167417 0.0585091 0.0553885 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 2805.6458038665 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2152. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2988 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3389. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2988 859. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000244 0.000000028 0.000000209 2 9 -0.000001497 -0.000000445 0.000000726 3 9 -0.000000553 -0.000000186 -0.000000433 4 8 -0.000000397 -0.000000235 -0.000000080 5 1 -0.000000684 -0.000000169 0.000000310 6 7 -0.000001512 -0.000000478 -0.000000760 7 7 -0.000001036 -0.000000362 -0.000000817 8 7 -0.000001113 -0.000000401 -0.000000769 9 7 0.000000551 0.000000140 -0.000000026 10 7 0.000002573 0.000000805 0.000000428 11 6 -0.000001618 -0.000000488 -0.000000759 12 6 -0.000001039 -0.000000355 -0.000000607 13 6 -0.000000682 -0.000000267 -0.000000519 14 6 -0.000000511 0.000000002 -0.000000244 15 6 -0.000000647 -0.000000490 0.000000150 16 6 -0.000001065 -0.000000321 0.000000229 17 6 -0.000001314 -0.000000317 0.000000429 18 6 -0.000001256 -0.000000526 0.000000330 19 6 -0.000001071 -0.000000354 -0.000000012 20 6 -0.000000863 -0.000000140 -0.000000193 21 6 -0.000000108 -0.000000060 -0.000000251 22 6 0.000000140 0.000000158 0.000000213 23 6 0.000000687 0.000000210 0.000000219 24 6 0.000000761 0.000000239 0.000000364 25 6 0.000001188 0.000000429 0.000000197 26 6 0.000001467 0.000000503 0.000000403 27 6 0.000001811 0.000000657 0.000000450 28 6 0.000001913 0.000000561 0.000000320 29 6 0.000001597 0.000000480 0.000000280 30 6 0.000001241 0.000000355 0.000000162 31 6 0.000002190 0.000000792 0.000000600 32 1 -0.000001805 -0.000000611 -0.000000938 33 1 -0.000000995 -0.000000334 -0.000000509 34 1 -0.000001063 -0.000000345 0.000000404 35 1 -0.000001500 -0.000000462 0.000000480 36 1 -0.000000089 -0.000000008 -0.000000208 37 1 0.000000832 0.000000271 0.000000434 38 1 0.000001416 0.000000440 0.000000467 39 1 0.000002040 0.000000658 0.000000592 40 1 0.000001639 0.000000549 0.000000200 41 1 0.000001014 0.000000334 0.000000084 42 1 -0.000000586 -0.000000148 -0.000000835 43 1 -0.000000297 -0.000000111 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002573 RMS 0.000000795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000033 Search for a local minimum. Step number 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 25 30 DE= 4.55D-13 DEPred=-9.68D-12 R=-4.70D-02 Trust test=-4.70D-02 RLast= 7.09D-05 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= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00262 0.00504 0.00529 0.00728 Eigenvalues --- 0.01158 0.01500 0.01539 0.01718 0.01796 Eigenvalues --- 0.01824 0.01878 0.01900 0.02048 0.02075 Eigenvalues --- 0.02079 0.02124 0.02138 0.02143 0.02176 Eigenvalues --- 0.02179 0.02183 0.02209 0.02215 0.02238 Eigenvalues --- 0.02317 0.02347 0.02399 0.02459 0.02503 Eigenvalues --- 0.02538 0.03580 0.04802 0.05025 0.05493 Eigenvalues --- 0.05865 0.06228 0.06659 0.07207 0.07426 Eigenvalues --- 0.07599 0.08491 0.09481 0.11347 0.12737 Eigenvalues --- 0.14891 0.15683 0.15868 0.15898 0.15959 Eigenvalues --- 0.15999 0.16007 0.16010 0.16022 0.16076 Eigenvalues --- 0.16180 0.16262 0.18757 0.21792 0.22036 Eigenvalues --- 0.22656 0.22999 0.23197 0.23635 0.23751 Eigenvalues --- 0.23812 0.23991 0.24213 0.24767 0.25024 Eigenvalues --- 0.25043 0.25188 0.25459 0.25858 0.26265 Eigenvalues --- 0.27610 0.28371 0.32311 0.32864 0.34399 Eigenvalues --- 0.34462 0.34829 0.34983 0.35241 0.35325 Eigenvalues --- 0.35367 0.35392 0.35447 0.35530 0.35798 Eigenvalues --- 0.35856 0.35907 0.36373 0.37133 0.40001 Eigenvalues --- 0.40567 0.40768 0.41226 0.41867 0.42487 Eigenvalues --- 0.43120 0.44224 0.45245 0.45734 0.45909 Eigenvalues --- 0.46629 0.46747 0.46820 0.47356 0.48653 Eigenvalues --- 0.49161 0.50987 0.51682 0.52381 0.52451 Eigenvalues --- 0.53553 0.54407 0.54860 0.55999 0.57492 Eigenvalues --- 0.59938 0.65224 1.26969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-9.91745374D-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= 7.05027879D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11303 -0.00000 0.00000 -0.00000 -0.00000 2.11303 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 -0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 -0.00000 0.00000 0.00000 0.00000 1.93545 A26 1.84575 -0.00000 0.00000 -0.00000 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2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76029 -0.00000 0.00000 0.00000 0.00000 -0.76029 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 -0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10572 -0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78167 0.00000 0.00000 0.00001 0.00001 1.78167 D21 -0.33355 0.00000 0.00000 0.00001 0.00001 -0.33354 D22 -2.41289 0.00000 0.00000 0.00001 0.00001 -2.41288 D23 -1.31346 0.00000 0.00000 0.00001 0.00001 -1.31345 D24 2.85451 0.00000 0.00000 0.00001 0.00001 2.85452 D25 0.77518 0.00000 0.00000 0.00001 0.00001 0.77518 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14852 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97059 0.00000 0.00000 0.00000 0.00000 -0.97059 D32 -3.01490 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11924 -0.00000 0.00000 0.00000 0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 0.00000 0.00000 0.00000 0.00000 1.16569 D39 -0.04184 -0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12760 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00000 0.00000 2.00501 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 -0.00000 0.00000 0.00000 0.00000 -2.17956 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10032 -0.00000 0.00000 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0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 -0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01650 0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09279 -0.00000 0.00000 -0.00004 -0.00004 -3.09282 D80 0.04961 -0.00000 0.00000 -0.00004 -0.00004 0.04958 D81 0.05910 -0.00000 0.00000 -0.00004 -0.00004 0.05906 D82 -3.08169 -0.00000 0.00000 -0.00004 -0.00004 -3.08173 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13515 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.329593D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200643 5.357081 7.722680 2 9 0 -0.350344 7.417661 1.470773 3 9 0 2.953035 10.149579 4.813950 4 8 0 2.730531 5.925537 5.047786 5 1 0 1.785881 5.732428 4.980418 6 7 0 5.157769 6.088622 1.631124 7 7 0 4.905899 8.150343 2.525092 8 7 0 4.746085 7.199320 3.470541 9 7 0 1.883086 7.727619 8.746274 10 7 0 -0.105879 9.147194 15.942154 11 6 0 5.151215 7.434034 1.443922 12 6 0 4.894575 5.980235 2.920177 13 6 0 4.414743 7.548960 4.827985 14 6 0 2.915066 7.316999 5.135232 15 6 0 2.014600 8.094476 4.123521 16 6 0 1.193856 7.391050 3.236701 17 6 0 0.433589 8.105349 2.323403 18 6 0 0.416618 9.500911 2.307426 19 6 0 1.256343 10.198345 3.160846 20 6 0 2.045557 9.486268 4.024510 21 6 0 2.563442 7.842089 6.471010 22 6 0 2.206556 7.121617 7.593471 23 6 0 1.769029 5.504591 9.340600 24 6 0 1.643035 6.851166 9.725540 25 6 0 1.270526 7.320971 11.068312 26 6 0 1.069410 6.427815 12.128632 27 6 0 0.715334 6.893326 13.384764 28 6 0 0.558091 8.269108 13.595885 29 6 0 0.758908 9.171610 12.542471 30 6 0 1.112229 8.695748 11.291222 31 6 0 0.191970 8.753362 14.890235 32 1 0 5.338777 7.900883 0.486255 33 1 0 4.803985 5.067572 3.491070 34 1 0 1.168695 6.308304 3.199129 35 1 0 -0.299785 9.996154 1.651424 36 1 0 2.577593 8.920123 6.596198 37 1 0 1.618282 4.621557 9.947179 38 1 0 1.190633 5.359522 11.987069 39 1 0 0.561358 6.197747 14.202201 40 1 0 0.636787 10.236143 12.709733 41 1 0 1.268959 9.385412 10.469563 42 1 0 4.668684 8.597147 4.970087 43 1 0 4.999636 6.932024 5.514433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059735 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236356 0.000000 5 H 2.798734 4.440841 4.571781 0.966537 0.000000 6 N 6.810786 5.668453 5.610936 4.194241 4.765949 7 N 6.491198 5.410776 3.612409 4.005742 4.648596 8 N 5.287136 5.479081 3.704566 2.858790 3.632397 9 N 2.601545 7.616902 4.740660 4.200533 4.262852 10 N 9.340491 14.576417 11.584415 11.709464 11.636110 11 C 7.241713 5.501649 4.854201 4.595988 5.169887 12 C 5.541627 5.628156 4.973870 3.035259 3.737643 13 C 4.252744 5.830451 2.983288 2.349549 3.199052 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525692 3.617749 2.362372 2.463964 2.523064 16 C 5.027391 2.346010 3.632067 2.790901 2.478320 17 C 6.310915 1.347013 4.090148 4.177294 3.810404 18 C 7.048336 2.372372 3.624478 5.064293 4.818841 19 C 6.718621 3.629049 2.369366 4.898026 4.851357 20 C 5.545332 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802814 2.867427 2.393043 2.697617 22 C 1.769270 6.641747 4.177502 2.861060 2.989124 23 C 1.680987 8.371723 6.593053 4.419268 4.366163 24 C 2.560208 8.510913 6.059649 4.890891 4.877311 25 C 3.989391 9.733927 7.067454 6.350243 6.312806 26 C 4.673176 10.797475 8.420460 7.290404 7.217608 27 C 6.051891 11.973044 9.437656 8.631502 8.551420 28 C 6.758137 12.188871 9.294854 9.125887 9.064684 29 C 6.313447 11.264514 8.093247 8.402058 8.370621 30 C 5.006579 10.010686 6.888922 7.019506 7.004379 31 C 8.181891 13.496672 10.540608 10.550577 10.481940 32 H 8.287621 5.793866 5.429305 5.613600 6.125583 33 H 4.976718 6.014285 5.568018 2.731058 3.430618 34 H 4.736270 2.554480 4.532870 2.450178 1.971177 35 H 8.039483 2.585308 4.539378 6.106391 5.797548 36 H 3.755838 6.090992 2.197482 3.374687 3.660458 37 H 2.414236 9.140194 7.660982 5.190522 5.092234 38 H 4.382367 10.826035 8.803656 7.130590 7.041771 39 H 6.736332 12.822193 10.463095 9.411839 9.314358 40 H 7.149936 11.628950 8.228966 9.037173 9.019211 41 H 4.963955 9.352668 5.950296 6.595649 6.613790 42 H 4.915895 6.231134 2.319025 3.301511 4.064145 43 H 3.897584 6.723787 3.877102 2.525789 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929589 6.025714 0.000000 10 N 15.552056 14.357201 13.523199 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516788 12 C 1.320104 2.205808 1.345778 6.787181 14.304058 13 C 3.592296 2.430270 1.440378 4.668425 12.104344 14 C 4.337902 3.386844 2.477433 3.777991 11.369490 15 C 4.484976 3.304196 2.947660 4.639151 12.053412 16 C 4.470660 3.855150 3.565077 5.562707 12.891932 17 C 5.183079 4.477081 4.553508 6.595225 13.669194 18 C 5.880444 4.693086 5.039290 6.837679 13.649320 19 C 5.869497 4.232937 4.611764 6.139569 12.896605 20 C 5.192125 3.494927 3.581881 5.041260 12.115028 21 C 5.764518 4.599173 3.765620 2.377565 9.926286 22 C 6.732482 5.833798 4.842912 1.341949 8.896676 23 C 8.441604 7.955571 6.796511 2.303928 7.769450 24 C 8.857449 8.011280 6.991076 1.335947 6.853958 25 C 10.280558 9.321503 8.355863 2.435663 5.383672 26 C 11.270644 10.483976 9.437993 3.713745 4.829004 27 C 12.590903 11.707836 10.706653 4.855438 3.506360 28 C 13.002579 11.894537 11.009375 5.056437 2.591693 29 C 12.161919 10.889831 10.103832 4.214261 3.508034 30 C 10.792636 9.567363 8.752557 2.829886 4.828951 31 C 14.407082 13.246944 12.392111 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434185 33 H 2.151071 3.232179 2.132633 6.574547 13.992126 34 H 4.291808 4.220679 3.696660 5.770236 13.117490 35 H 6.712236 5.591911 6.049155 7.761964 14.317239 36 H 6.271097 4.752628 4.175315 2.554846 9.726227 37 H 9.156256 8.851448 7.640344 3.340646 7.706741 38 H 11.113746 10.541390 9.410492 4.073098 5.627620 39 H 13.385473 12.611207 11.562163 5.818471 3.488823 40 H 12.663995 11.238452 10.557996 4.853345 3.490833 41 H 10.203415 8.824248 8.115153 2.468836 5.647671 42 H 4.204827 2.496779 2.051475 4.772340 11.978534 43 H 3.976987 3.229435 2.076832 4.559677 11.819925 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317387 3.257585 1.548301 0.000000 15 C 4.177893 3.769922 2.560184 1.561687 0.000000 16 C 4.344721 3.973148 3.596002 2.563682 1.398169 17 C 4.845631 4.977212 4.736252 3.832180 2.395859 18 C 5.237751 5.729112 5.113544 4.359839 2.798179 19 C 5.075360 5.575581 4.446806 3.866745 2.434741 20 C 4.529483 4.650670 3.164140 2.587562 1.395654 21 C 5.668747 4.637790 2.492543 1.477722 2.423970 22 C 6.825362 5.510706 3.564635 2.565755 3.608858 23 C 8.804513 7.156613 5.616310 4.720524 5.829727 24 C 9.012894 7.592365 5.670567 4.786021 5.750347 25 C 10.377930 9.017950 6.991407 6.156783 7.027239 26 C 11.482014 9.981376 8.108494 7.287301 8.231218 27 C 12.749632 11.305193 9.345264 8.548281 9.428758 28 C 13.017847 11.747970 9.605647 8.834280 9.585280 29 C 12.061895 10.948843 8.689730 7.934469 8.579959 30 C 10.717959 9.578860 7.348139 6.561051 7.249257 31 C 14.392292 13.156254 10.978674 10.229295 10.939755 32 H 1.081783 3.132121 4.452899 5.275252 4.931262 33 H 3.148258 1.080315 2.845371 3.366186 4.164470 34 H 4.495385 3.750683 3.837867 2.795670 2.181849 35 H 6.026684 6.687205 6.189190 5.445186 3.883816 36 H 5.947936 5.246378 2.895131 2.195066 2.666980 37 H 9.627929 7.871395 6.526564 5.665854 6.792144 38 H 11.451976 9.813919 8.151136 7.331648 8.366259 39 H 13.615024 12.087520 10.224983 9.434119 10.358054 40 H 12.455937 11.492472 9.144170 8.431193 8.955899 41 H 10.017084 9.040661 6.715349 5.953410 6.518799 42 H 3.744263 3.331874 1.087830 2.177437 2.830816 43 H 4.104151 2.765341 1.092668 2.153470 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541180 4.669928 4.969504 4.268212 2.992807 22 C 4.481027 5.646659 6.066893 5.478807 4.284272 23 C 6.414603 7.601868 8.201531 7.777116 6.647634 24 C 6.526735 7.604431 7.972054 7.378912 6.293452 25 C 7.832300 8.819816 9.068320 8.414720 7.409747 26 C 8.944817 9.967995 10.311457 9.730007 8.716869 27 C 10.171524 11.131132 11.384030 10.758455 9.803428 28 C 10.415752 11.274360 11.356349 10.634828 9.762442 29 C 9.484562 10.279693 10.246059 9.450741 8.620333 30 C 8.159915 9.012819 9.046587 8.269315 7.368930 31 C 11.775590 12.585848 12.606997 11.865894 11.047032 32 H 5.000526 5.241926 5.486749 5.394260 5.087042 33 H 4.300731 5.449027 6.348583 6.246571 5.236255 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941955 4.849472 4.837426 3.896305 2.686478 37 H 7.271915 8.465357 9.144283 8.791239 7.676327 38 H 8.983099 10.074678 10.556784 10.065821 9.009067 39 H 11.048358 12.031671 12.345748 11.764324 10.798269 40 H 9.906725 10.604594 10.430581 9.569040 8.830631 41 H 7.503160 8.288325 8.207332 7.353799 6.492456 42 H 4.066169 5.018250 5.097707 4.181060 2.926679 43 H 4.459006 5.692816 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726749 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775226 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971856 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597214 7.805805 9.843005 10.006239 11.351956 33 H 4.647367 5.272137 6.604464 7.213975 8.658969 34 H 3.873373 4.587905 6.222862 6.566105 7.934728 35 H 6.005537 7.060640 9.142076 8.880138 9.914650 36 H 1.085371 2.089700 4.455489 3.866105 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202795 4.841568 2.712819 2.746668 2.167436 39 H 8.153743 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477271 3.778328 4.072517 2.667565 2.149516 42 H 2.693497 3.888626 6.088784 5.900622 7.096793 43 H 2.770974 3.487067 5.207105 5.385790 6.700978 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487689 13.739103 13.958975 12.959255 11.629395 33 H 9.508144 10.859817 11.418614 10.730034 9.361362 34 H 8.930855 10.212490 10.597647 9.780822 8.437123 35 H 11.152562 12.179051 12.099124 10.973405 9.829066 36 H 6.252523 7.325336 7.314222 6.223265 4.923504 37 H 2.884886 4.218203 5.267038 5.308206 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300937 9.451920 9.560805 8.541508 7.253609 43 H 7.710287 8.960962 9.317992 8.508398 7.182892 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837316 4.164441 0.000000 34 H 11.983917 5.223560 3.852269 0.000000 35 H 13.306107 6.127085 7.329645 4.260524 0.000000 36 H 8.631921 6.781917 5.425937 4.510728 5.821335 37 H 6.598483 10.682002 7.213111 6.970181 10.069004 38 H 4.576445 12.487368 9.237075 8.839036 11.425641 39 H 2.672267 14.623666 11.576074 11.020375 13.141213 40 H 2.674152 13.303216 11.360607 10.303515 11.100494 41 H 4.593662 10.882725 8.935296 7.895433 8.977391 42 H 10.884609 4.586781 3.829321 4.541478 6.136484 43 H 10.692828 5.131889 2.758344 4.519488 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607801 2.211024 0.000000 39 H 8.326333 4.659042 2.450595 0.000000 40 H 6.547820 6.333925 4.960889 4.306018 0.000000 41 H 4.114848 4.805125 4.303109 4.959283 2.478254 42 H 2.668560 7.062699 8.474497 10.385528 8.879450 43 H 3.314973 6.034985 7.673088 9.783393 9.040132 41 42 43 41 H 0.000000 42 H 6.513350 0.000000 43 H 6.670110 1.782829 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): 0.3167413 0.0585091 0.0553886 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 2805.6459629702 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2542. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2315 1645. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2542. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3462 1165. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000243 0.000000049 0.000000171 2 9 -0.000001516 -0.000000463 0.000000711 3 9 -0.000000583 -0.000000203 -0.000000479 4 8 -0.000000406 -0.000000227 -0.000000047 5 1 -0.000000658 -0.000000159 0.000000309 6 7 -0.000001555 -0.000000518 -0.000000749 7 7 -0.000001059 -0.000000350 -0.000000796 8 7 -0.000001118 -0.000000389 -0.000000794 9 7 0.000000539 0.000000128 0.000000033 10 7 0.000002570 0.000000808 0.000000441 11 6 -0.000001598 -0.000000484 -0.000000753 12 6 -0.000000981 -0.000000356 -0.000000567 13 6 -0.000000633 -0.000000241 -0.000000515 14 6 -0.000000598 -0.000000036 -0.000000258 15 6 -0.000000650 -0.000000430 0.000000124 16 6 -0.000001079 -0.000000318 0.000000235 17 6 -0.000001293 -0.000000323 0.000000473 18 6 -0.000001284 -0.000000555 0.000000269 19 6 -0.000001053 -0.000000308 0.000000013 20 6 -0.000000824 -0.000000174 -0.000000122 21 6 -0.000000111 -0.000000076 -0.000000155 22 6 0.000000182 0.000000175 0.000000082 23 6 0.000000660 0.000000197 0.000000282 24 6 0.000000748 0.000000283 0.000000299 25 6 0.000001202 0.000000398 0.000000215 26 6 0.000001467 0.000000511 0.000000422 27 6 0.000001838 0.000000652 0.000000430 28 6 0.000001905 0.000000594 0.000000323 29 6 0.000001572 0.000000464 0.000000290 30 6 0.000001228 0.000000376 0.000000184 31 6 0.000002205 0.000000780 0.000000554 32 1 -0.000001803 -0.000000605 -0.000000944 33 1 -0.000000984 -0.000000329 -0.000000530 34 1 -0.000001053 -0.000000351 0.000000390 35 1 -0.000001496 -0.000000448 0.000000474 36 1 -0.000000086 -0.000000035 -0.000000211 37 1 0.000000842 0.000000276 0.000000445 38 1 0.000001438 0.000000438 0.000000455 39 1 0.000002050 0.000000659 0.000000598 40 1 0.000001630 0.000000541 0.000000195 41 1 0.000001003 0.000000334 0.000000075 42 1 -0.000000576 -0.000000158 -0.000000824 43 1 -0.000000325 -0.000000126 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002570 RMS 0.000000794 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 0.000000028 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 25 31 DE= -1.82D-11 DEPred=-3.33D-12 R= 5.46D+00 Trust test= 5.46D+00 RLast= 7.88D-05 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 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00244 0.00505 0.00522 0.00721 Eigenvalues --- 0.01160 0.01500 0.01539 0.01716 0.01796 Eigenvalues --- 0.01824 0.01878 0.01894 0.02047 0.02075 Eigenvalues --- 0.02079 0.02122 0.02138 0.02143 0.02176 Eigenvalues --- 0.02179 0.02183 0.02210 0.02215 0.02236 Eigenvalues --- 0.02317 0.02351 0.02398 0.02460 0.02503 Eigenvalues --- 0.02537 0.03574 0.04799 0.05023 0.05501 Eigenvalues --- 0.05930 0.06210 0.06673 0.07182 0.07420 Eigenvalues --- 0.07614 0.08491 0.09462 0.11367 0.12761 Eigenvalues --- 0.14952 0.15689 0.15868 0.15900 0.15969 Eigenvalues --- 0.15999 0.16007 0.16012 0.16023 0.16076 Eigenvalues --- 0.16183 0.16281 0.18809 0.21778 0.22038 Eigenvalues --- 0.22662 0.23005 0.23187 0.23647 0.23763 Eigenvalues --- 0.23817 0.23994 0.24214 0.24778 0.25026 Eigenvalues --- 0.25058 0.25183 0.25448 0.25862 0.26292 Eigenvalues --- 0.27603 0.28372 0.32270 0.32926 0.34403 Eigenvalues --- 0.34457 0.34837 0.34985 0.35244 0.35325 Eigenvalues --- 0.35367 0.35395 0.35447 0.35530 0.35800 Eigenvalues --- 0.35859 0.35912 0.36380 0.37190 0.40004 Eigenvalues --- 0.40581 0.40752 0.41246 0.41870 0.42488 Eigenvalues --- 0.43127 0.44298 0.45290 0.45759 0.45963 Eigenvalues --- 0.46635 0.46760 0.46821 0.47363 0.48681 Eigenvalues --- 0.49163 0.50930 0.51648 0.52384 0.52457 Eigenvalues --- 0.53520 0.54402 0.54847 0.56098 0.57547 Eigenvalues --- 0.59933 0.65289 1.27020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.01047327D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.96533607D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11303 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 -0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 -0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93545 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00001 0.00001 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 -0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 -0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 -0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 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0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06274 -0.00000 0.00000 -0.00000 -0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00001 -0.00001 0.08283 D72 -3.11796 -0.00000 0.00000 -0.00001 -0.00001 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00001 -0.00001 0.01649 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 0.00001 0.00001 -3.13204 D78 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00019 D79 -3.09282 0.00000 0.00000 0.00007 0.00007 -3.09275 D80 0.04958 0.00000 0.00000 0.00007 0.00007 0.04965 D81 0.05906 0.00000 0.00000 0.00008 0.00008 0.05914 D82 -3.08173 0.00000 0.00000 0.00007 0.00007 -3.08165 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-9.933837D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200606 5.357085 7.722674 2 9 0 -0.350302 7.417695 1.470708 3 9 0 2.953029 10.149583 4.813957 4 8 0 2.730486 5.925543 5.047781 5 1 0 1.785834 5.732444 4.980411 6 7 0 5.157771 6.088599 1.631151 7 7 0 4.905915 8.150323 2.525115 8 7 0 4.746076 7.199302 3.470562 9 7 0 1.883062 7.727623 8.746274 10 7 0 -0.105834 9.147178 15.942178 11 6 0 5.151237 7.434011 1.443949 12 6 0 4.894558 5.980215 2.920200 13 6 0 4.414719 7.548947 4.828001 14 6 0 2.915035 7.317002 5.135229 15 6 0 2.014594 8.094488 4.123505 16 6 0 1.193863 7.391070 3.236666 17 6 0 0.433619 8.105376 2.323355 18 6 0 0.416658 9.500938 2.307380 19 6 0 1.256371 10.198364 3.160818 20 6 0 2.045562 9.486281 4.024497 21 6 0 2.563407 7.842094 6.471006 22 6 0 2.206523 7.121621 7.593467 23 6 0 1.769006 5.504594 9.340598 24 6 0 1.643020 6.851169 9.725541 25 6 0 1.270525 7.320971 11.068318 26 6 0 1.069504 6.427818 12.128658 27 6 0 0.715441 6.893324 13.384795 28 6 0 0.558114 8.269099 13.595900 29 6 0 0.758836 9.171599 12.542465 30 6 0 1.112146 8.695741 11.291211 31 6 0 0.192006 8.753349 14.890255 32 1 0 5.338818 7.900857 0.486284 33 1 0 4.803949 5.067553 3.491092 34 1 0 1.168697 6.308324 3.199093 35 1 0 -0.299726 9.996187 1.651361 36 1 0 2.577558 8.920128 6.596194 37 1 0 1.618257 4.621561 9.947177 38 1 0 1.190800 5.359531 11.987108 39 1 0 0.561540 6.197748 14.202248 40 1 0 0.636650 10.236126 12.709715 41 1 0 1.268804 9.385402 10.469537 42 1 0 4.668670 8.597131 4.970105 43 1 0 4.999597 6.932005 5.514458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059768 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785492 4.951084 4.236357 0.000000 5 H 2.798738 4.440852 4.571780 0.966537 0.000000 6 N 6.810770 5.668430 5.610948 4.194242 4.765957 7 N 6.491186 5.410761 3.612423 4.005744 4.648604 8 N 5.287120 5.479067 3.704576 2.858791 3.632402 9 N 2.601546 7.616944 4.740658 4.200532 4.262853 10 N 9.340489 14.576499 11.584420 11.709463 11.636115 11 C 7.241701 5.501628 4.854215 4.595989 5.169896 12 C 5.541608 5.628138 4.973880 3.035259 3.737650 13 C 4.252726 5.830444 2.983295 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525704 3.617749 2.362372 2.463963 2.523068 16 C 5.027414 2.346010 3.632067 2.790899 2.478329 17 C 6.310943 1.347013 4.090148 4.177293 3.810412 18 C 7.048361 2.372372 3.624479 5.064292 4.818847 19 C 6.718638 3.629048 2.369366 4.898025 4.851360 20 C 5.545341 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802826 2.867425 2.393043 2.697613 22 C 1.769270 6.641777 4.177500 2.861059 2.989123 23 C 1.680986 8.371773 6.593050 4.419266 4.366169 24 C 2.560208 8.510966 6.059647 4.890889 4.877314 25 C 3.989390 9.733989 7.067454 6.350241 6.312810 26 C 4.673174 10.797574 8.420455 7.290402 7.217625 27 C 6.051889 11.973146 9.437653 8.631501 8.551436 28 C 6.758135 12.188945 9.294857 9.125886 9.064688 29 C 6.313446 11.264553 8.093255 8.402057 8.370614 30 C 5.006579 10.010716 6.888928 7.019504 7.004369 31 C 8.181889 13.496752 10.540612 10.550576 10.481945 32 H 8.287611 5.793844 5.429319 5.613601 6.125593 33 H 4.976696 6.014268 5.568025 2.731057 3.430622 34 H 4.736294 2.554481 4.532869 2.450175 1.971190 35 H 8.039513 2.585308 4.539378 6.106390 5.797555 36 H 3.755839 6.090999 2.197478 3.374686 3.660452 37 H 2.414237 9.140248 7.660979 5.190521 5.092240 38 H 4.382364 10.826158 8.803644 7.130586 7.041799 39 H 6.736329 12.822318 10.463089 9.411837 9.314380 40 H 7.149935 11.628968 8.228979 9.037173 9.019197 41 H 4.963955 9.352662 5.950309 6.595648 6.613768 42 H 4.915879 6.231126 2.319033 3.301511 4.064146 43 H 3.897556 6.723781 3.877106 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002193 6.929584 6.025704 0.000000 10 N 15.552040 14.357191 13.523182 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005693 15.516778 12 C 1.320104 2.205808 1.345778 6.787170 14.304038 13 C 3.592296 2.430270 1.440378 4.668412 12.104325 14 C 4.337903 3.386845 2.477434 3.777992 11.369492 15 C 4.484973 3.304195 2.947658 4.639169 12.053440 16 C 4.470646 3.855140 3.565066 5.562737 12.891981 17 C 5.183063 4.477071 4.553497 6.595261 13.669262 18 C 5.880433 4.693080 5.039283 6.837715 13.649391 19 C 5.869495 4.232938 4.611762 6.139595 12.896657 20 C 5.192127 3.494932 3.581883 5.041276 12.115058 21 C 5.764518 4.599174 3.765619 2.377565 9.926288 22 C 6.732475 5.833793 4.842903 1.341949 8.896676 23 C 8.441585 7.955557 6.796491 2.303928 7.769447 24 C 8.857434 8.011268 6.991059 1.335947 6.853957 25 C 10.280542 9.321491 8.355845 2.435663 5.383671 26 C 11.270610 10.483945 9.437955 3.713744 4.829004 27 C 12.590871 11.707808 10.706617 4.855437 3.506360 28 C 13.002563 11.894527 11.009358 5.056438 2.591693 29 C 12.161920 10.889838 10.103834 4.214264 3.508034 30 C 10.792638 9.567372 8.752561 2.829889 4.828951 31 C 14.407066 13.246934 12.392094 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955428 16.434179 33 H 2.151071 3.232179 2.132633 6.574533 13.992100 34 H 4.291787 4.220664 3.696644 5.770264 13.117536 35 H 6.712222 5.591901 6.049146 7.762006 14.317327 36 H 6.271101 4.752634 4.175318 2.554846 9.726231 37 H 9.156236 8.851433 7.640324 3.340645 7.706733 38 H 11.113696 10.541343 9.410436 4.073094 5.627621 39 H 13.385430 12.611169 11.562116 5.818470 3.488823 40 H 12.664008 11.238473 10.558012 4.853349 3.490832 41 H 10.203433 8.824275 8.115177 2.468842 5.647671 42 H 4.204827 2.496778 2.051475 4.772327 11.978515 43 H 3.976987 3.229435 2.076832 4.559653 11.819889 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317388 3.257586 1.548302 0.000000 15 C 4.177892 3.769919 2.560182 1.561687 0.000000 16 C 4.344708 3.973136 3.595996 2.563681 1.398169 17 C 4.845617 4.977199 4.736246 3.832179 2.395859 18 C 5.237741 5.729103 5.113540 4.359839 2.798179 19 C 5.075359 5.575579 4.446805 3.866744 2.434741 20 C 4.529487 4.650671 3.164141 2.587562 1.395653 21 C 5.668747 4.637789 2.492540 1.477722 2.423976 22 C 6.825357 5.510696 3.564623 2.565755 3.608871 23 C 8.804499 7.156591 5.616289 4.720522 5.829745 24 C 9.012883 7.592346 5.670547 4.786019 5.750367 25 C 10.377918 9.017930 6.991386 6.156782 7.027261 26 C 11.481985 9.981337 8.108451 7.287296 8.231249 27 C 12.749605 11.305155 9.345224 8.548278 9.428790 28 C 13.017837 11.747949 9.605627 8.834281 9.585306 29 C 12.061901 10.948841 8.689732 7.934473 8.579976 30 C 10.717966 9.578860 7.348143 6.561055 7.249272 31 C 14.392282 13.156234 10.978654 10.229297 10.939782 32 H 1.081783 3.132121 4.452899 5.275254 4.931261 33 H 3.148258 1.080315 2.845371 3.366185 4.164467 34 H 4.495367 3.750664 3.837857 2.795667 2.181848 35 H 6.026671 6.687194 6.189186 5.445186 3.883816 36 H 5.947940 5.246380 2.895134 2.195067 2.666984 37 H 9.627913 7.871372 6.526542 5.665853 6.792163 38 H 11.451931 9.813862 8.151074 7.331638 8.366294 39 H 13.614987 12.087472 10.224932 9.434114 10.358091 40 H 12.455955 11.492483 9.144186 8.431201 8.955911 41 H 10.017108 9.040679 6.715376 5.953418 6.518802 42 H 3.744262 3.331874 1.087831 2.177436 2.830813 43 H 4.104150 2.765341 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394990 2.720136 2.366862 1.369608 0.000000 21 C 3.541190 4.669938 4.969514 4.268219 2.992811 22 C 4.481049 5.646685 6.066917 5.478824 4.284282 23 C 6.414636 7.601909 8.201571 7.777143 6.647649 24 C 6.526770 7.604475 7.972098 7.378943 6.293469 25 C 7.832340 8.819869 9.068373 8.414758 7.409768 26 C 8.944878 9.968075 10.311536 9.730061 8.716898 27 C 10.171585 11.131215 11.384114 10.758513 9.803460 28 C 10.415797 11.274422 11.356413 10.634875 9.762469 29 C 9.484588 10.279728 10.246098 9.450772 8.620352 30 C 8.159935 9.012845 9.046617 8.269339 7.368946 31 C 11.775638 12.585914 12.607066 11.865944 11.047061 32 H 5.000514 5.241911 5.486739 5.394260 5.087047 33 H 4.300719 5.449015 6.348574 6.246568 5.236255 34 H 1.083690 2.129942 3.399044 3.891216 3.398469 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941961 4.849479 4.837433 3.896310 2.686480 37 H 7.271950 8.465401 9.144324 8.791267 7.676343 38 H 8.983172 10.074776 10.556878 10.065883 9.009099 39 H 11.048431 12.031771 12.345847 11.764391 10.798305 40 H 9.906739 10.604612 10.430603 9.569060 8.830646 41 H 7.503159 8.288322 8.207332 7.353804 6.492463 42 H 4.066162 5.018243 5.097703 4.181058 2.926680 43 H 4.459001 5.692811 6.155331 5.497314 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726746 3.019093 2.506615 1.400876 27 C 7.219115 5.984557 4.403873 3.775225 2.420137 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471992 5.548944 4.971853 3.755161 2.420694 30 C 5.105806 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621181 5.691925 4.221625 32 H 6.597216 7.805801 9.842993 10.006230 11.351948 33 H 4.647364 5.272125 6.604438 7.213952 8.658945 34 H 3.873381 4.587926 6.222896 6.566139 7.934767 35 H 6.005549 7.060668 9.142123 8.880190 9.914713 36 H 1.085370 2.089700 4.455489 3.866104 4.926006 37 H 4.832071 3.483721 1.081856 2.240734 2.943584 38 H 6.202786 4.841563 2.712818 2.746666 2.167436 39 H 8.153738 6.872808 5.057082 4.651609 3.403793 40 H 6.954514 6.191981 5.917818 4.623419 3.405013 41 H 4.477281 3.778332 4.072515 2.667565 2.149516 42 H 2.693495 3.888615 6.088763 5.900602 7.096772 43 H 2.770969 3.487047 5.207069 5.385756 6.700943 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487664 13.739080 13.958967 12.959264 11.629405 33 H 9.508099 10.859774 11.418588 10.730027 9.361357 34 H 8.930916 10.212551 10.597691 9.780845 8.437141 35 H 11.152659 12.179154 12.099204 10.973452 9.829102 36 H 6.252519 7.325334 7.314225 6.223273 4.923512 37 H 2.884883 4.218199 5.267031 5.308198 4.319898 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300891 9.451877 9.560785 8.541513 7.253617 43 H 7.710219 8.960898 9.317956 8.508391 7.182891 31 32 33 34 35 31 C 0.000000 32 H 15.319622 0.000000 33 H 12.837290 4.164441 0.000000 34 H 11.983962 5.223543 3.852250 0.000000 35 H 13.306192 6.127070 7.329634 4.260525 0.000000 36 H 8.631925 6.781922 5.425938 4.510732 5.821343 37 H 6.598476 10.681988 7.213084 6.970217 10.069053 38 H 4.576446 12.487327 9.237011 8.839112 11.425756 39 H 2.672267 14.623633 11.576020 11.020449 13.141335 40 H 2.674152 13.303237 11.360613 10.303525 11.100520 41 H 4.593662 10.882749 8.935310 7.895428 8.977392 42 H 10.884590 4.586780 3.829321 4.541468 6.136479 43 H 10.692792 5.131889 2.758345 4.519479 7.238478 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607791 2.211026 0.000000 39 H 8.326328 4.659039 2.450596 0.000000 40 H 6.547833 6.333917 4.960889 4.306018 0.000000 41 H 4.114864 4.805118 4.303109 4.959284 2.478255 42 H 2.668565 7.062678 8.474430 10.385471 8.879473 43 H 3.314975 6.034949 7.672992 9.783311 9.040146 41 42 43 41 H 0.000000 42 H 6.513387 0.000000 43 H 6.670141 1.782829 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): 0.3167426 0.0585090 0.0553884 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 2805.6454512191 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000074 0.000042 -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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2711 2483. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2491 1755. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000253 0.000000074 0.000000163 2 9 -0.000001528 -0.000000480 0.000000706 3 9 -0.000000610 -0.000000238 -0.000000491 4 8 -0.000000460 -0.000000182 -0.000000049 5 1 -0.000000635 -0.000000188 0.000000282 6 7 -0.000001454 -0.000000452 -0.000000761 7 7 -0.000001169 -0.000000371 -0.000000816 8 7 -0.000000995 -0.000000369 -0.000000762 9 7 0.000000555 0.000000187 -0.000000026 10 7 0.000002559 0.000000815 0.000000452 11 6 -0.000001588 -0.000000545 -0.000000789 12 6 -0.000001153 -0.000000348 -0.000000583 13 6 -0.000000652 -0.000000216 -0.000000532 14 6 -0.000000456 -0.000000127 -0.000000265 15 6 -0.000000712 -0.000000369 0.000000150 16 6 -0.000001050 -0.000000349 0.000000267 17 6 -0.000001258 -0.000000353 0.000000462 18 6 -0.000001252 -0.000000419 0.000000348 19 6 -0.000001079 -0.000000405 -0.000000015 20 6 -0.000000795 -0.000000128 -0.000000154 21 6 -0.000000106 0.000000020 -0.000000246 22 6 0.000000113 0.000000051 0.000000158 23 6 0.000000724 0.000000174 0.000000234 24 6 0.000000800 0.000000259 0.000000339 25 6 0.000001153 0.000000438 0.000000212 26 6 0.000001445 0.000000487 0.000000467 27 6 0.000001797 0.000000630 0.000000453 28 6 0.000001899 0.000000590 0.000000364 29 6 0.000001609 0.000000476 0.000000290 30 6 0.000001231 0.000000396 0.000000184 31 6 0.000002228 0.000000754 0.000000502 32 1 -0.000001807 -0.000000605 -0.000000925 33 1 -0.000000983 -0.000000337 -0.000000518 34 1 -0.000001065 -0.000000342 0.000000380 35 1 -0.000001491 -0.000000460 0.000000492 36 1 -0.000000074 -0.000000020 -0.000000205 37 1 0.000000816 0.000000247 0.000000423 38 1 0.000001391 0.000000458 0.000000494 39 1 0.000002040 0.000000661 0.000000577 40 1 0.000001648 0.000000543 0.000000189 41 1 0.000001018 0.000000334 0.000000094 42 1 -0.000000563 -0.000000164 -0.000000816 43 1 -0.000000345 -0.000000127 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002559 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000034 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 25 32 DE= 6.05D-11 DEPred=-9.93D-12 R=-6.09D+00 Trust test=-6.09D+00 RLast= 1.59D-04 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 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00267 0.00478 0.00517 0.00709 Eigenvalues --- 0.01161 0.01504 0.01541 0.01717 0.01796 Eigenvalues --- 0.01826 0.01881 0.01905 0.02051 0.02075 Eigenvalues --- 0.02080 0.02120 0.02138 0.02143 0.02177 Eigenvalues --- 0.02179 0.02183 0.02210 0.02215 0.02237 Eigenvalues --- 0.02323 0.02352 0.02402 0.02461 0.02504 Eigenvalues --- 0.02538 0.03582 0.04805 0.05020 0.05498 Eigenvalues --- 0.05780 0.06207 0.06670 0.07183 0.07419 Eigenvalues --- 0.07620 0.08491 0.09439 0.11344 0.12745 Eigenvalues --- 0.14890 0.15692 0.15862 0.15891 0.15969 Eigenvalues --- 0.16000 0.16007 0.16011 0.16026 0.16077 Eigenvalues --- 0.16176 0.16268 0.18821 0.21822 0.22041 Eigenvalues --- 0.22640 0.23004 0.23176 0.23658 0.23757 Eigenvalues --- 0.23821 0.23986 0.24211 0.24793 0.25027 Eigenvalues --- 0.25051 0.25182 0.25470 0.25867 0.26319 Eigenvalues --- 0.27601 0.28355 0.32239 0.32911 0.34399 Eigenvalues --- 0.34456 0.34838 0.34983 0.35245 0.35325 Eigenvalues --- 0.35367 0.35394 0.35446 0.35531 0.35803 Eigenvalues --- 0.35855 0.35910 0.36363 0.37218 0.39978 Eigenvalues --- 0.40611 0.40725 0.41261 0.41891 0.42491 Eigenvalues --- 0.43126 0.44283 0.45334 0.45783 0.45964 Eigenvalues --- 0.46638 0.46720 0.46818 0.47384 0.48615 Eigenvalues --- 0.49169 0.50851 0.51672 0.52385 0.52470 Eigenvalues --- 0.53503 0.54394 0.54771 0.56130 0.57520 Eigenvalues --- 0.59913 0.65304 1.27009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.86653944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40512 0.59488 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 -0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 -0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 -0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 0.00000 -0.00000 1.82649 R6 2.65765 0.00000 -0.00000 0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 0.00000 -0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 -0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 -0.00000 0.00000 -0.00000 2.05570 R20 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 -0.00000 0.00000 2.95116 R22 2.79249 0.00000 -0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 -0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 0.00000 -0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 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0.07048 D59 3.13790 0.00000 -0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 -0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 -0.00000 -0.00000 -0.00000 -3.13903 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 -0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 -0.00000 -0.00000 -0.00000 3.05061 D69 3.06274 0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 -0.00000 -0.00000 -0.00000 -0.00000 -0.04073 D71 0.08283 -0.00000 0.00001 0.00000 0.00001 0.08284 D72 -3.11797 0.00000 0.00001 0.00000 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 -0.00000 -0.00000 -0.00000 3.13505 D77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.353522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200629 5.357082 7.722678 2 9 0 -0.350328 7.417674 1.470750 3 9 0 2.953035 10.149580 4.813953 4 8 0 2.730514 5.925539 5.047785 5 1 0 1.785864 5.732434 4.980416 6 7 0 5.157767 6.088615 1.631131 7 7 0 4.905908 8.150336 2.525101 8 7 0 4.746081 7.199313 3.470548 9 7 0 1.883078 7.727620 8.746274 10 7 0 -0.105864 9.147189 15.942163 11 6 0 5.151224 7.434027 1.443932 12 6 0 4.894565 5.980227 2.920183 13 6 0 4.414735 7.548953 4.827991 14 6 0 2.915055 7.316999 5.135231 15 6 0 2.014598 8.094480 4.123516 16 6 0 1.193859 7.391057 3.236689 17 6 0 0.433601 8.105360 2.323386 18 6 0 0.416633 9.500921 2.307411 19 6 0 1.256354 10.198352 3.160837 20 6 0 2.045560 9.486272 4.024506 21 6 0 2.563430 7.842090 6.471009 22 6 0 2.206545 7.121618 7.593470 23 6 0 1.769020 5.504592 9.340599 24 6 0 1.643029 6.851167 9.725540 25 6 0 1.270526 7.320971 11.068314 26 6 0 1.069447 6.427817 12.128643 27 6 0 0.715376 6.893326 13.384776 28 6 0 0.558099 8.269105 13.595890 29 6 0 0.758878 9.171606 12.542467 30 6 0 1.112195 8.695746 11.291217 31 6 0 0.191982 8.753358 14.890242 32 1 0 5.338795 7.900876 0.486266 33 1 0 4.803965 5.067564 3.491074 34 1 0 1.168696 6.308311 3.199116 35 1 0 -0.299763 9.996167 1.651403 36 1 0 2.577582 8.920124 6.596197 37 1 0 1.618272 4.621558 9.947179 38 1 0 1.190700 5.359526 11.987085 39 1 0 0.561429 6.197748 14.202220 40 1 0 0.636731 10.236136 12.709724 41 1 0 1.268897 9.385408 10.469552 42 1 0 4.668680 8.597139 4.970094 43 1 0 4.999623 6.932015 5.514442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059747 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951085 4.236357 0.000000 5 H 2.798735 4.440846 4.571781 0.966537 0.000000 6 N 6.810781 5.668442 5.610938 4.194242 4.765953 7 N 6.491195 5.410774 3.612414 4.005745 4.648602 8 N 5.287131 5.479075 3.704569 2.858791 3.632399 9 N 2.601545 7.616917 4.740659 4.200532 4.262852 10 N 9.340490 14.576446 11.584416 11.709464 11.636111 11 C 7.241710 5.501642 4.854205 4.595990 5.169893 12 C 5.541621 5.628145 4.973872 3.035259 3.737645 13 C 4.252738 5.830448 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525696 3.617749 2.362372 2.463963 2.523066 16 C 5.027399 2.346010 3.632066 2.790900 2.478324 17 C 6.310925 1.347013 4.090148 4.177293 3.810407 18 C 7.048345 2.372372 3.624479 5.064292 4.818843 19 C 6.718627 3.629049 2.369366 4.898026 4.851358 20 C 5.545335 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802819 2.867426 2.393043 2.697615 22 C 1.769270 6.641758 4.177501 2.861060 2.989123 23 C 1.680987 8.371741 6.593052 4.419268 4.366165 24 C 2.560208 8.510932 6.059648 4.890891 4.877312 25 C 3.989390 9.733949 7.067454 6.350242 6.312807 26 C 4.673176 10.797512 8.420458 7.290403 7.217614 27 C 6.051891 11.973082 9.437654 8.631502 8.551426 28 C 6.758137 12.188897 9.294855 9.125887 9.064685 29 C 6.313447 11.264526 8.093250 8.402058 8.370617 30 C 5.006579 10.010695 6.888924 7.019505 7.004374 31 C 8.181890 13.496700 10.540609 10.550577 10.481941 32 H 8.287619 5.793860 5.429309 5.613603 6.125590 33 H 4.976711 6.014272 5.568019 2.731056 3.430616 34 H 4.736279 2.554480 4.532870 2.450177 1.971183 35 H 8.039494 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090995 2.197480 3.374687 3.660455 37 H 2.414237 9.140213 7.660981 5.190521 5.092236 38 H 4.382366 10.826082 8.803651 7.130589 7.041782 39 H 6.736331 12.822240 10.463092 9.411839 9.314366 40 H 7.149936 11.628953 8.228971 9.037173 9.019204 41 H 4.963955 9.352662 5.950301 6.595649 6.613780 42 H 4.915889 6.231131 2.319028 3.301511 4.064145 43 H 3.897574 6.723785 3.877104 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929588 6.025710 0.000000 10 N 15.552051 14.357197 13.523194 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516784 12 C 1.320104 2.205808 1.345778 6.787178 14.304052 13 C 3.592297 2.430270 1.440378 4.668421 12.104337 14 C 4.337902 3.386846 2.477434 3.777992 11.369491 15 C 4.484973 3.304198 2.947659 4.639157 12.053422 16 C 4.470653 3.855149 3.565072 5.562718 12.891949 17 C 5.183071 4.477080 4.553503 6.595238 13.669218 18 C 5.880437 4.693086 5.039287 6.837691 13.649344 19 C 5.869494 4.232939 4.611762 6.139577 12.896622 20 C 5.192124 3.494930 3.581881 5.041266 12.115038 21 C 5.764518 4.599174 3.765620 2.377565 9.926287 22 C 6.732480 5.833797 4.842909 1.341949 8.896676 23 C 8.441598 7.955567 6.796505 2.303928 7.769449 24 C 8.857444 8.011276 6.991071 1.335947 6.853958 25 C 10.280553 9.321499 8.355857 2.435663 5.383671 26 C 11.270633 10.483965 9.437979 3.713745 4.829004 27 C 12.590892 11.707825 10.706640 4.855438 3.506360 28 C 13.002575 11.894534 11.009370 5.056437 2.591693 29 C 12.161921 10.889834 10.103834 4.214262 3.508034 30 C 10.792638 9.567367 8.752560 2.829887 4.828951 31 C 14.407078 13.246941 12.392106 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955430 16.434182 33 H 2.151071 3.232179 2.132633 6.574542 13.992118 34 H 4.291798 4.220676 3.696654 5.770246 13.117506 35 H 6.712228 5.591910 6.049151 7.761978 14.317269 36 H 6.271098 4.752630 4.175316 2.554846 9.726228 37 H 9.156251 8.851444 7.640338 3.340646 7.706738 38 H 11.113729 10.541373 9.410471 4.073096 5.627620 39 H 13.385458 12.611193 11.562146 5.818471 3.488823 40 H 12.664001 11.238460 10.558003 4.853346 3.490832 41 H 10.203422 8.824259 8.115163 2.468839 5.647671 42 H 4.204827 2.496778 2.051474 4.772335 11.978527 43 H 3.976988 3.229434 2.076832 4.559669 11.819914 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317388 3.257585 1.548302 0.000000 15 C 4.177893 3.769918 2.560183 1.561687 0.000000 16 C 4.344717 3.973141 3.596000 2.563682 1.398169 17 C 4.845627 4.977204 4.736250 3.832180 2.395859 18 C 5.237748 5.729106 5.113543 4.359839 2.798179 19 C 5.075359 5.575578 4.446806 3.866745 2.434741 20 C 4.529484 4.650668 3.164140 2.587562 1.395654 21 C 5.668747 4.637789 2.492542 1.477722 2.423972 22 C 6.825361 5.510702 3.564631 2.565755 3.608862 23 C 8.804509 7.156606 5.616303 4.720523 5.829733 24 C 9.012891 7.592359 5.670560 4.786020 5.750354 25 C 10.377926 9.017944 6.991399 6.156783 7.027246 26 C 11.482004 9.981363 8.108478 7.287299 8.231229 27 C 12.749622 11.305180 9.345249 8.548280 9.428770 28 C 13.017844 11.747963 9.605640 8.834280 9.585289 29 C 12.061898 10.948843 8.689732 7.934470 8.579964 30 C 10.717962 9.578861 7.348142 6.561052 7.249261 31 C 14.392289 13.156248 10.978667 10.229296 10.939764 32 H 1.081783 3.132121 4.452899 5.275254 4.931263 33 H 3.148258 1.080315 2.845372 3.366184 4.164465 34 H 4.495380 3.750673 3.837863 2.795669 2.181849 35 H 6.026680 6.687198 6.189189 5.445186 3.883816 36 H 5.947937 5.246378 2.895132 2.195067 2.666981 37 H 9.627925 7.871389 6.526556 5.665853 6.792151 38 H 11.451960 9.813899 8.151112 7.331645 8.366272 39 H 13.615010 12.087503 10.224964 9.434117 10.358068 40 H 12.455944 11.492477 9.144178 8.431196 8.955902 41 H 10.017094 9.040669 6.715361 5.953413 6.518799 42 H 3.744262 3.331874 1.087830 2.177436 2.830815 43 H 4.104150 2.765342 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541184 4.669931 4.969508 4.268214 2.992808 22 C 4.481035 5.646668 6.066901 5.478813 4.284275 23 C 6.414615 7.601883 8.201545 7.777125 6.647639 24 C 6.526747 7.604447 7.972070 7.378923 6.293458 25 C 7.832315 8.819835 9.068338 8.414733 7.409754 26 C 8.944840 9.968025 10.311486 9.730026 8.716879 27 C 10.171547 11.131162 11.384060 10.758475 9.803439 28 C 10.415768 11.274381 11.356371 10.634844 9.762451 29 C 9.484570 10.279704 10.246071 9.450750 8.620339 30 C 8.159920 9.012826 9.046595 8.269322 7.368934 31 C 11.775607 12.585871 12.607020 11.865911 11.047042 32 H 5.000524 5.241923 5.486747 5.394261 5.087044 33 H 4.300721 5.449017 6.348574 6.246566 5.236252 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849475 4.837428 3.896307 2.686478 37 H 7.271927 8.465373 9.144298 8.791249 7.676332 38 H 8.983127 10.074715 10.556819 10.065844 9.009079 39 H 11.048385 12.031709 12.345785 11.764348 10.798282 40 H 9.906728 10.604598 10.430585 9.569044 8.830635 41 H 7.503157 8.288321 8.207328 7.353798 6.492457 42 H 4.066166 5.018247 5.097706 4.181060 2.926680 43 H 4.459004 5.692814 6.155333 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726748 3.019094 2.506616 1.400876 27 C 7.219116 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548943 4.971854 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597215 7.805804 9.843002 10.006236 11.351954 33 H 4.647365 5.272133 6.604456 7.213967 8.658961 34 H 3.873376 4.587913 6.222875 6.566118 7.934742 35 H 6.005541 7.060650 9.142093 8.880156 9.914671 36 H 1.085370 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202791 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872810 5.057083 4.651610 3.403793 40 H 6.954509 6.191978 5.917820 4.623419 3.405013 41 H 4.477275 3.778329 4.072516 2.667565 2.149516 42 H 2.693496 3.888621 6.088776 5.900615 7.096785 43 H 2.770973 3.487061 5.207092 5.385778 6.700967 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487681 13.739095 13.958972 12.959259 11.629399 33 H 9.508128 10.859802 11.418606 10.730033 9.361362 34 H 8.930878 10.212513 10.597663 9.780829 8.437128 35 H 11.152597 12.179088 12.099151 10.973418 9.829076 36 H 6.252522 7.325335 7.314223 6.223268 4.923507 37 H 2.884885 4.218202 5.267036 5.308203 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300919 9.451903 9.560798 8.541511 7.253613 43 H 7.710263 8.960939 9.317981 8.508398 7.182894 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837309 4.164441 0.000000 34 H 11.983933 5.223557 3.852256 0.000000 35 H 13.306136 6.127081 7.329636 4.260524 0.000000 36 H 8.631922 6.781918 5.425936 4.510730 5.821337 37 H 6.598481 10.681998 7.213103 6.970194 10.069021 38 H 4.576446 12.487353 9.237052 8.839066 11.425684 39 H 2.672267 14.623654 11.576056 11.020403 13.141257 40 H 2.674152 13.303224 11.360611 10.303517 11.100499 41 H 4.593662 10.882734 8.935303 7.895429 8.977387 42 H 10.884602 4.586780 3.829321 4.541474 6.136482 43 H 10.692817 5.131889 2.758346 4.519485 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607797 2.211025 0.000000 39 H 8.326331 4.659041 2.450596 0.000000 40 H 6.547825 6.333922 4.960889 4.306018 0.000000 41 H 4.114854 4.805122 4.303109 4.959284 2.478255 42 H 2.668562 7.062692 8.474471 10.385506 8.879460 43 H 3.314974 6.034973 7.673052 9.783363 9.040140 41 42 43 41 H 0.000000 42 H 6.513366 0.000000 43 H 6.670125 1.782829 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): 0.3167418 0.0585090 0.0553885 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 2805.6457992647 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000046 -0.000026 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3396 2693. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2900 231. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000228 0.000000044 0.000000194 2 9 -0.000001525 -0.000000480 0.000000715 3 9 -0.000000589 -0.000000204 -0.000000466 4 8 -0.000000472 -0.000000215 -0.000000040 5 1 -0.000000600 -0.000000168 0.000000294 6 7 -0.000001499 -0.000000506 -0.000000721 7 7 -0.000001167 -0.000000361 -0.000000820 8 7 -0.000001014 -0.000000375 -0.000000741 9 7 0.000000522 0.000000133 0.000000061 10 7 0.000002559 0.000000819 0.000000474 11 6 -0.000001562 -0.000000502 -0.000000787 12 6 -0.000001100 -0.000000367 -0.000000612 13 6 -0.000000611 -0.000000213 -0.000000547 14 6 -0.000000537 -0.000000101 -0.000000244 15 6 -0.000000709 -0.000000354 0.000000074 16 6 -0.000001061 -0.000000322 0.000000253 17 6 -0.000001284 -0.000000368 0.000000463 18 6 -0.000001299 -0.000000492 0.000000290 19 6 -0.000001043 -0.000000298 0.000000021 20 6 -0.000000804 -0.000000212 -0.000000139 21 6 -0.000000117 -0.000000048 -0.000000128 22 6 0.000000180 0.000000129 0.000000067 23 6 0.000000675 0.000000221 0.000000283 24 6 0.000000779 0.000000273 0.000000248 25 6 0.000001183 0.000000379 0.000000236 26 6 0.000001473 0.000000497 0.000000412 27 6 0.000001833 0.000000591 0.000000443 28 6 0.000001895 0.000000610 0.000000352 29 6 0.000001583 0.000000505 0.000000256 30 6 0.000001225 0.000000389 0.000000189 31 6 0.000002223 0.000000763 0.000000517 32 1 -0.000001804 -0.000000600 -0.000000930 33 1 -0.000000978 -0.000000320 -0.000000523 34 1 -0.000001049 -0.000000344 0.000000395 35 1 -0.000001480 -0.000000457 0.000000474 36 1 -0.000000084 -0.000000029 -0.000000224 37 1 0.000000845 0.000000283 0.000000423 38 1 0.000001424 0.000000461 0.000000476 39 1 0.000002051 0.000000662 0.000000590 40 1 0.000001633 0.000000538 0.000000190 41 1 0.000001002 0.000000331 0.000000087 42 1 -0.000000562 -0.000000168 -0.000000814 43 1 -0.000000363 -0.000000124 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002559 RMS 0.000000793 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 0.000000016 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 25 33 DE= -6.28D-11 DEPred=-1.35D-11 R= 4.64D+00 Trust test= 4.64D+00 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 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 --- 0.00069 0.00242 0.00483 0.00517 0.00718 Eigenvalues --- 0.01163 0.01502 0.01541 0.01716 0.01796 Eigenvalues --- 0.01825 0.01876 0.01893 0.02047 0.02075 Eigenvalues --- 0.02080 0.02120 0.02138 0.02143 0.02176 Eigenvalues --- 0.02179 0.02183 0.02210 0.02216 0.02235 Eigenvalues --- 0.02320 0.02356 0.02400 0.02462 0.02504 Eigenvalues --- 0.02536 0.03577 0.04801 0.05015 0.05503 Eigenvalues --- 0.05893 0.06210 0.06682 0.07158 0.07416 Eigenvalues --- 0.07626 0.08491 0.09426 0.11386 0.12772 Eigenvalues --- 0.14975 0.15693 0.15860 0.15893 0.15976 Eigenvalues --- 0.16000 0.16007 0.16012 0.16027 0.16079 Eigenvalues --- 0.16179 0.16281 0.18872 0.21810 0.22043 Eigenvalues --- 0.22647 0.23006 0.23181 0.23672 0.23767 Eigenvalues --- 0.23825 0.23989 0.24220 0.24800 0.25032 Eigenvalues --- 0.25062 0.25180 0.25455 0.25866 0.26328 Eigenvalues --- 0.27592 0.28371 0.32208 0.32966 0.34392 Eigenvalues --- 0.34458 0.34850 0.34984 0.35246 0.35325 Eigenvalues --- 0.35367 0.35397 0.35446 0.35531 0.35804 Eigenvalues --- 0.35858 0.35915 0.36363 0.37281 0.39984 Eigenvalues --- 0.40603 0.40762 0.41274 0.41891 0.42491 Eigenvalues --- 0.43142 0.44343 0.45326 0.45799 0.45989 Eigenvalues --- 0.46641 0.46707 0.46817 0.47386 0.48639 Eigenvalues --- 0.49183 0.50850 0.51646 0.52389 0.52481 Eigenvalues --- 0.53492 0.54397 0.54735 0.56212 0.57548 Eigenvalues --- 0.59911 0.65347 1.27044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.18797667D-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: 0.66952 0.33048 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 0.00000 3.34344 R2 3.17660 -0.00000 -0.00000 0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49464 -0.00000 -0.00000 0.00000 -0.00000 2.49464 R9 2.55208 0.00000 -0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 -0.00000 0.00000 2.54315 R12 2.72192 0.00000 -0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 0.00000 2.53592 R14 2.52457 -0.00000 -0.00000 0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 -0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 -0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 0.00000 -0.00000 2.64216 R24 2.63740 0.00000 -0.00000 0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 -0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 -0.00000 0.00000 2.61840 R29 2.06044 0.00000 -0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 -0.00000 0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.599893D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200623 5.357082 7.722677 2 9 0 -0.350321 7.417681 1.470739 3 9 0 2.953035 10.149580 4.813954 4 8 0 2.730507 5.925539 5.047784 5 1 0 1.785855 5.732436 4.980415 6 7 0 5.157765 6.088611 1.631135 7 7 0 4.905913 8.150332 2.525105 8 7 0 4.746080 7.199309 3.470551 9 7 0 1.883075 7.727620 8.746274 10 7 0 -0.105857 9.147187 15.942166 11 6 0 5.151229 7.434023 1.443936 12 6 0 4.894560 5.980224 2.920185 13 6 0 4.414731 7.548950 4.827993 14 6 0 2.915050 7.317000 5.135231 15 6 0 2.014598 8.094482 4.123513 16 6 0 1.193860 7.391061 3.236683 17 6 0 0.433606 8.105365 2.323378 18 6 0 0.416641 9.500927 2.307403 19 6 0 1.256360 10.198356 3.160833 20 6 0 2.045562 9.486275 4.024504 21 6 0 2.563425 7.842091 6.471008 22 6 0 2.206540 7.121619 7.593470 23 6 0 1.769017 5.504592 9.340599 24 6 0 1.643027 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069466 6.427817 12.128648 27 6 0 0.715396 6.893326 13.384782 28 6 0 0.558102 8.269104 13.595893 29 6 0 0.758862 9.171604 12.542465 30 6 0 1.112179 8.695744 11.291214 31 6 0 0.191987 8.753356 14.890245 32 1 0 5.338804 7.900872 0.486271 33 1 0 4.803955 5.067560 3.491076 34 1 0 1.168696 6.308315 3.199110 35 1 0 -0.299752 9.996174 1.651393 36 1 0 2.577577 8.920125 6.596196 37 1 0 1.618267 4.621559 9.947179 38 1 0 1.190733 5.359528 11.987093 39 1 0 0.561465 6.197749 14.202229 40 1 0 0.636702 10.236133 12.709719 41 1 0 1.268866 9.385406 10.469546 42 1 0 4.668678 8.597136 4.970097 43 1 0 4.999616 6.932010 5.514445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059753 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440847 4.571780 0.966537 0.000000 6 N 6.810779 5.668437 5.610940 4.194242 4.765954 7 N 6.491193 5.410772 3.612416 4.005746 4.648605 8 N 5.287128 5.479072 3.704570 2.858791 3.632400 9 N 2.601545 7.616924 4.740659 4.200532 4.262852 10 N 9.340490 14.576459 11.584417 11.709464 11.636111 11 C 7.241708 5.501639 4.854207 4.595991 5.169895 12 C 5.541618 5.628140 4.973873 3.035258 3.737645 13 C 4.252735 5.830447 2.983291 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525698 3.617749 2.362372 2.463963 2.523066 16 C 5.027403 2.346010 3.632066 2.790900 2.478325 17 C 6.310930 1.347013 4.090148 4.177293 3.810409 18 C 7.048349 2.372372 3.624479 5.064292 4.818844 19 C 6.718630 3.629048 2.369366 4.898026 4.851359 20 C 5.545337 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802821 2.867426 2.393043 2.697614 22 C 1.769270 6.641763 4.177501 2.861060 2.989123 23 C 1.680987 8.371750 6.593051 4.419268 4.366166 24 C 2.560208 8.510941 6.059647 4.890890 4.877312 25 C 3.989390 9.733960 7.067454 6.350242 6.312807 26 C 4.673176 10.797530 8.420457 7.290403 7.217617 27 C 6.051890 11.973100 9.437653 8.631502 8.551428 28 C 6.758136 12.188909 9.294855 9.125887 9.064685 29 C 6.313447 11.264531 8.093251 8.402058 8.370615 30 C 5.006579 10.010698 6.888925 7.019505 7.004371 31 C 8.181890 13.496713 10.540610 10.550577 10.481941 32 H 8.287618 5.793858 5.429312 5.613604 6.125593 33 H 4.976706 6.014266 5.568019 2.731054 3.430615 34 H 4.736283 2.554481 4.532870 2.450177 1.971185 35 H 8.039499 2.585308 4.539378 6.106391 5.797552 36 H 3.755838 6.090996 2.197479 3.374687 3.660454 37 H 2.414237 9.140223 7.660980 5.190521 5.092237 38 H 4.382366 10.826105 8.803649 7.130588 7.041787 39 H 6.736331 12.822263 10.463091 9.411839 9.314370 40 H 7.149935 11.628954 8.228973 9.037173 9.019201 41 H 4.963955 9.352659 5.950303 6.595648 6.613775 42 H 4.915886 6.231129 2.319029 3.301511 4.064145 43 H 3.897569 6.723784 3.877104 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002197 6.929587 6.025709 0.000000 10 N 15.552049 14.357196 13.523191 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516783 12 C 1.320104 2.205808 1.345778 6.787176 14.304049 13 C 3.592297 2.430270 1.440379 4.668419 12.104334 14 C 4.337902 3.386847 2.477434 3.777992 11.369491 15 C 4.484972 3.304199 2.947658 4.639160 12.053426 16 C 4.470649 3.855148 3.565070 5.562723 12.891957 17 C 5.183067 4.477080 4.553501 6.595244 13.669228 18 C 5.880434 4.693086 5.039285 6.837697 13.649355 19 C 5.869492 4.232940 4.611762 6.139582 12.896631 20 C 5.192123 3.494931 3.581881 5.041268 12.115043 21 C 5.764518 4.599175 3.765620 2.377565 9.926287 22 C 6.732479 5.833796 4.842908 1.341949 8.896676 23 C 8.441596 7.955565 6.796502 2.303928 7.769449 24 C 8.857442 8.011274 6.991068 1.335947 6.853958 25 C 10.280550 9.321498 8.355854 2.435663 5.383671 26 C 11.270627 10.483960 9.437973 3.713744 4.829004 27 C 12.590887 11.707821 10.706634 4.855437 3.506360 28 C 13.002572 11.894532 11.009367 5.056437 2.591693 29 C 12.161921 10.889836 10.103835 4.214263 3.508034 30 C 10.792639 9.567369 8.752561 2.829888 4.828951 31 C 14.407075 13.246939 12.392103 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955430 16.434182 33 H 2.151071 3.232179 2.132633 6.574539 13.992114 34 H 4.291793 4.220675 3.696651 5.770251 13.117514 35 H 6.712224 5.591909 6.049149 7.761985 14.317283 36 H 6.271098 4.752632 4.175316 2.554846 9.726229 37 H 9.156248 8.851442 7.640334 3.340646 7.706737 38 H 11.113720 10.541364 9.410461 4.073096 5.627620 39 H 13.385451 12.611186 11.562138 5.818470 3.488823 40 H 12.664003 11.238464 10.558007 4.853347 3.490832 41 H 10.203426 8.824265 8.115168 2.468840 5.647671 42 H 4.204827 2.496777 2.051474 4.772333 11.978525 43 H 3.976988 3.229434 2.076833 4.559665 11.819908 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317388 3.257584 1.548302 0.000000 15 C 4.177893 3.769916 2.560183 1.561687 0.000000 16 C 4.344715 3.973137 3.595998 2.563681 1.398169 17 C 4.845625 4.977200 4.736249 3.832180 2.395859 18 C 5.237746 5.729102 5.113542 4.359839 2.798179 19 C 5.075359 5.575576 4.446805 3.866745 2.434741 20 C 4.529485 4.650667 3.164140 2.587562 1.395653 21 C 5.668748 4.637789 2.492541 1.477722 2.423973 22 C 6.825361 5.510701 3.564629 2.565755 3.608864 23 C 8.804507 7.156603 5.616299 4.720523 5.829736 24 C 9.012889 7.592356 5.670557 4.786020 5.750357 25 C 10.377924 9.017941 6.991396 6.156783 7.027250 26 C 11.481999 9.981356 8.108471 7.287298 8.231235 27 C 12.749618 11.305174 9.345242 8.548279 9.428775 28 C 13.017842 11.747960 9.605637 8.834281 9.585293 29 C 12.061899 10.948844 8.689733 7.934471 8.579966 30 C 10.717964 9.578861 7.348143 6.561053 7.249263 31 C 14.392287 13.156245 10.978664 10.229296 10.939769 32 H 1.081783 3.132121 4.452899 5.275255 4.931264 33 H 3.148258 1.080315 2.845372 3.366182 4.164462 34 H 4.495378 3.750668 3.837862 2.795668 2.181849 35 H 6.026678 6.687195 6.189188 5.445186 3.883816 36 H 5.947938 5.246378 2.895133 2.195067 2.666982 37 H 9.627923 7.871385 6.526553 5.665853 6.792154 38 H 11.451953 9.813889 8.151101 7.331643 8.366279 39 H 13.615004 12.087495 10.224955 9.434116 10.358074 40 H 12.455948 11.492480 9.144181 8.431197 8.955903 41 H 10.017098 9.040673 6.715367 5.953415 6.518798 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765343 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541185 4.669933 4.969509 4.268215 2.992809 22 C 4.481039 5.646673 6.066905 5.478816 4.284277 23 C 6.414621 7.601890 8.201552 7.777130 6.647642 24 C 6.526753 7.604454 7.972077 7.378928 6.293460 25 C 7.832321 8.819843 9.068346 8.414739 7.409757 26 C 8.944851 9.968039 10.311500 9.730036 8.716884 27 C 10.171557 11.131177 11.384075 10.758485 9.803445 28 C 10.415775 11.274391 11.356381 10.634851 9.762455 29 C 9.484574 10.279708 10.246076 9.450754 8.620341 30 C 8.159923 9.012829 9.046599 8.269325 7.368936 31 C 11.775615 12.585882 12.607031 11.865919 11.047046 32 H 5.000523 5.241922 5.486746 5.394261 5.087046 33 H 4.300716 5.449012 6.348570 6.246563 5.236250 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941958 4.849476 4.837429 3.896307 2.686479 37 H 7.271933 8.465380 9.144305 8.791253 7.676335 38 H 8.983141 10.074733 10.556837 10.065855 9.009084 39 H 11.048399 12.031726 12.345802 11.764360 10.798288 40 H 9.906729 10.604598 10.430587 9.569046 8.830636 41 H 7.503155 8.288318 8.207326 7.353797 6.492457 42 H 4.066165 5.018246 5.097705 4.181059 2.926680 43 H 4.459003 5.692813 6.155332 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621182 5.691925 4.221625 32 H 6.597216 7.805804 9.843001 10.006235 11.351953 33 H 4.647364 5.272130 6.604451 7.213963 8.658957 34 H 3.873378 4.587917 6.222881 6.566124 7.934749 35 H 6.005543 7.060655 9.142101 8.880164 9.914682 36 H 1.085370 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202790 4.841566 2.712819 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651610 3.403793 40 H 6.954511 6.191979 5.917819 4.623419 3.405013 41 H 4.477277 3.778330 4.072516 2.667565 2.149516 42 H 2.693496 3.888620 6.088773 5.900611 7.096782 43 H 2.770972 3.487057 5.207087 5.385773 6.700961 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487677 13.739091 13.958971 12.959261 11.629401 33 H 9.508120 10.859795 11.418602 10.730032 9.361361 34 H 8.930889 10.212524 10.597670 9.780832 8.437130 35 H 11.152614 12.179106 12.099164 10.973424 9.829081 36 H 6.252521 7.325335 7.314223 6.223269 4.923508 37 H 2.884885 4.218201 5.267035 5.308202 4.319901 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300911 9.451896 9.560795 8.541513 7.253616 43 H 7.710251 8.960928 9.317975 8.508398 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837304 4.164441 0.000000 34 H 11.983940 5.223555 3.852249 0.000000 35 H 13.306149 6.127080 7.329631 4.260525 0.000000 36 H 8.631923 6.781920 5.425936 4.510731 5.821339 37 H 6.598480 10.681997 7.213098 6.970200 10.069029 38 H 4.576446 12.487347 9.237041 8.839080 11.425705 39 H 2.672267 14.623648 11.576046 11.020417 13.141279 40 H 2.674152 13.303228 11.360613 10.303517 11.100501 41 H 4.593662 10.882739 8.935305 7.895426 8.977384 42 H 10.884599 4.586779 3.829322 4.541472 6.136481 43 H 10.692811 5.131888 2.758348 4.519483 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607795 2.211026 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547827 6.333921 4.960889 4.306018 0.000000 41 H 4.114857 4.805121 4.303109 4.959284 2.478255 42 H 2.668563 7.062688 8.474459 10.385496 8.879465 43 H 3.314975 6.034967 7.673035 9.783349 9.040144 41 42 43 41 H 0.000000 42 H 6.513373 0.000000 43 H 6.670132 1.782829 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): 0.3167421 0.0585090 0.0553885 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 2805.6457183561 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3288 3193. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2989 859. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000211 0.000000055 0.000000264 2 9 -0.000001525 -0.000000483 0.000000717 3 9 -0.000000556 -0.000000172 -0.000000441 4 8 -0.000000476 -0.000000194 -0.000000028 5 1 -0.000000605 -0.000000183 0.000000285 6 7 -0.000001499 -0.000000473 -0.000000744 7 7 -0.000001193 -0.000000402 -0.000000792 8 7 -0.000001005 -0.000000342 -0.000000723 9 7 0.000000520 0.000000099 0.000000081 10 7 0.000002560 0.000000810 0.000000445 11 6 -0.000001550 -0.000000536 -0.000000812 12 6 -0.000001105 -0.000000338 -0.000000596 13 6 -0.000000594 -0.000000222 -0.000000592 14 6 -0.000000515 -0.000000079 -0.000000254 15 6 -0.000000696 -0.000000438 0.000000104 16 6 -0.000001063 -0.000000322 0.000000253 17 6 -0.000001290 -0.000000420 0.000000457 18 6 -0.000001342 -0.000000555 0.000000253 19 6 -0.000001063 -0.000000053 -0.000000005 20 6 -0.000000783 -0.000000315 -0.000000111 21 6 -0.000000135 -0.000000056 -0.000000108 22 6 0.000000172 0.000000104 0.000000092 23 6 0.000000686 0.000000232 0.000000231 24 6 0.000000788 0.000000291 0.000000181 25 6 0.000001184 0.000000385 0.000000242 26 6 0.000001467 0.000000501 0.000000394 27 6 0.000001824 0.000000534 0.000000437 28 6 0.000001901 0.000000575 0.000000328 29 6 0.000001609 0.000000545 0.000000199 30 6 0.000001246 0.000000373 0.000000172 31 6 0.000002197 0.000000805 0.000000630 32 1 -0.000001808 -0.000000598 -0.000000924 33 1 -0.000000973 -0.000000333 -0.000000516 34 1 -0.000001048 -0.000000330 0.000000397 35 1 -0.000001478 -0.000000450 0.000000479 36 1 -0.000000081 -0.000000029 -0.000000231 37 1 0.000000851 0.000000308 0.000000408 38 1 0.000001409 0.000000465 0.000000477 39 1 0.000002033 0.000000666 0.000000591 40 1 0.000001643 0.000000553 0.000000204 41 1 0.000001013 0.000000326 0.000000105 42 1 -0.000000559 -0.000000175 -0.000000806 43 1 -0.000000373 -0.000000127 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002560 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000030 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 25 34 DE= 3.41D-11 DEPred=-2.60D-12 R=-1.31D+01 Trust test=-1.31D+01 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 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 --- 0.00071 0.00265 0.00454 0.00516 0.00703 Eigenvalues --- 0.01158 0.01504 0.01541 0.01716 0.01796 Eigenvalues --- 0.01826 0.01873 0.01908 0.02052 0.02075 Eigenvalues --- 0.02080 0.02117 0.02138 0.02143 0.02179 Eigenvalues --- 0.02179 0.02183 0.02210 0.02215 0.02239 Eigenvalues --- 0.02324 0.02358 0.02402 0.02462 0.02504 Eigenvalues --- 0.02537 0.03589 0.04810 0.05011 0.05502 Eigenvalues --- 0.05776 0.06197 0.06677 0.07159 0.07414 Eigenvalues --- 0.07651 0.08491 0.09411 0.11316 0.12764 Eigenvalues --- 0.14914 0.15698 0.15849 0.15887 0.15974 Eigenvalues --- 0.15999 0.16007 0.16012 0.16027 0.16079 Eigenvalues --- 0.16172 0.16270 0.18836 0.21855 0.22047 Eigenvalues --- 0.22642 0.23005 0.23169 0.23674 0.23762 Eigenvalues --- 0.23827 0.23978 0.24216 0.24808 0.25029 Eigenvalues --- 0.25055 0.25179 0.25453 0.25867 0.26346 Eigenvalues --- 0.27590 0.28363 0.32194 0.32945 0.34382 Eigenvalues --- 0.34437 0.34846 0.34981 0.35247 0.35325 Eigenvalues --- 0.35368 0.35397 0.35446 0.35531 0.35806 Eigenvalues --- 0.35853 0.35913 0.36349 0.37265 0.39964 Eigenvalues --- 0.40620 0.40776 0.41281 0.41906 0.42490 Eigenvalues --- 0.43129 0.44346 0.45302 0.45815 0.45926 Eigenvalues --- 0.46628 0.46666 0.46820 0.47402 0.48607 Eigenvalues --- 0.49223 0.50744 0.51687 0.52392 0.52498 Eigenvalues --- 0.53485 0.54376 0.54644 0.56283 0.57555 Eigenvalues --- 0.59900 0.65384 1.27046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-8.87053934D-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= 7.11992720D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 -0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 -0.00000 0.00000 0.00000 0.00000 1.93545 A26 1.84575 -0.00000 0.00000 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A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 -0.00000 0.00000 0.00000 0.00000 2.23402 A52 1.99488 0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 -0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 -0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08080 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00001 0.00001 3.13744 D5 -2.86443 -0.00000 0.00000 0.00001 0.00001 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76029 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 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-3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00001 0.00001 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01650 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 -0.00001 -0.00001 -3.13205 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D79 -3.09278 -0.00000 0.00000 -0.00006 -0.00006 -3.09284 D80 0.04962 -0.00000 0.00000 -0.00006 -0.00006 0.04956 D81 0.05911 -0.00000 0.00000 -0.00007 -0.00007 0.05904 D82 -3.08168 -0.00000 0.00000 -0.00006 -0.00006 -3.08174 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13515 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00001 0.00001 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-7.084281D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200652 5.357080 7.722682 2 9 0 -0.350348 7.417650 1.470781 3 9 0 2.953032 10.149577 4.813949 4 8 0 2.730539 5.925536 5.047788 5 1 0 1.785889 5.732424 4.980421 6 7 0 5.157764 6.088631 1.631117 7 7 0 4.905906 8.150350 2.525091 8 7 0 4.746086 7.199324 3.470537 9 7 0 1.883089 7.727618 8.746275 10 7 0 -0.105886 9.147198 15.942151 11 6 0 5.151218 7.434043 1.443920 12 6 0 4.894569 5.980240 2.920169 13 6 0 4.414745 7.548963 4.827983 14 6 0 2.915070 7.316998 5.135232 15 6 0 2.014600 8.094472 4.123524 16 6 0 1.193856 7.391044 3.236706 17 6 0 0.433585 8.105341 2.323409 18 6 0 0.416610 9.500902 2.307432 19 6 0 1.256336 10.198340 3.160849 20 6 0 2.045553 9.486265 4.024511 21 6 0 2.563447 7.842088 6.471011 22 6 0 2.206562 7.121616 7.593472 23 6 0 1.769035 5.504591 9.340602 24 6 0 1.643038 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068312 26 6 0 1.069389 6.427815 12.128627 27 6 0 0.715312 6.893326 13.384758 28 6 0 0.558088 8.269110 13.595883 29 6 0 0.758925 9.171613 12.542473 30 6 0 1.112248 8.695750 11.291225 31 6 0 0.191965 8.753365 14.890232 32 1 0 5.338783 7.900894 0.486254 33 1 0 4.803973 5.067576 3.491060 34 1 0 1.168697 6.308297 3.199135 35 1 0 -0.299795 9.996143 1.651431 36 1 0 2.577596 8.920122 6.596198 37 1 0 1.618291 4.621556 9.947181 38 1 0 1.190596 5.359520 11.987061 39 1 0 0.561318 6.197747 14.202191 40 1 0 0.636820 10.236147 12.709738 41 1 0 1.268995 9.385414 10.469570 42 1 0 4.668684 8.597151 4.970083 43 1 0 4.999643 6.932029 5.514430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059732 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236356 0.000000 5 H 2.798733 4.440841 4.571781 0.966537 0.000000 6 N 6.810789 5.668448 5.610932 4.194242 4.765948 7 N 6.491202 5.410787 3.612409 4.005748 4.648603 8 N 5.287139 5.479081 3.704563 2.858791 3.632397 9 N 2.601545 7.616897 4.740659 4.200533 4.262851 10 N 9.340491 14.576407 11.584413 11.709465 11.636108 11 C 7.241718 5.501656 4.854199 4.595993 5.169893 12 C 5.541629 5.628146 4.973866 3.035256 3.737638 13 C 4.252746 5.830451 2.983287 2.349549 3.199052 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525690 3.617749 2.362372 2.463963 2.523064 16 C 5.027388 2.346010 3.632067 2.790901 2.478319 17 C 6.310912 1.347013 4.090148 4.177294 3.810403 18 C 7.048333 2.372372 3.624478 5.064293 4.818841 19 C 6.718620 3.629049 2.369366 4.898027 4.851358 20 C 5.545331 4.067068 1.373577 3.767637 3.882333 21 C 2.805988 5.802813 2.867427 2.393043 2.697617 22 C 1.769270 6.641745 4.177501 2.861061 2.989123 23 C 1.680986 8.371718 6.593052 4.419269 4.366162 24 C 2.560208 8.510907 6.059648 4.890892 4.877310 25 C 3.989391 9.733919 7.067453 6.350243 6.312804 26 C 4.673177 10.797459 8.420460 7.290404 7.217603 27 C 6.051892 11.973028 9.437655 8.631503 8.551416 28 C 6.758138 12.188861 9.294852 9.125888 9.064682 29 C 6.313447 11.264512 8.093244 8.402058 8.370622 30 C 5.006579 10.010687 6.888919 7.019506 7.004380 31 C 8.181891 13.496663 10.540606 10.550578 10.481939 32 H 8.287627 5.793879 5.429304 5.613606 6.125591 33 H 4.976719 6.014266 5.568012 2.731049 3.430605 34 H 4.736267 2.554480 4.532870 2.450179 1.971177 35 H 8.039480 2.585308 4.539378 6.106391 5.797548 36 H 3.755838 6.090991 2.197481 3.374687 3.660458 37 H 2.414236 9.140188 7.660981 5.190522 5.092232 38 H 4.382368 10.826013 8.803657 7.130590 7.041764 39 H 6.736332 12.822172 10.463095 9.411839 9.314352 40 H 7.149936 11.628954 8.228962 9.037174 9.019214 41 H 4.963955 9.352677 5.950292 6.595649 6.613794 42 H 4.915897 6.231133 2.319023 3.301511 4.064145 43 H 3.897588 6.723788 3.877101 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002202 6.929592 6.025715 0.000000 10 N 15.552059 14.357202 13.523202 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005700 15.516790 12 C 1.320105 2.205808 1.345778 6.787182 14.304062 13 C 3.592297 2.430270 1.440379 4.668427 12.104347 14 C 4.337901 3.386848 2.477433 3.777991 11.369490 15 C 4.484972 3.304203 2.947659 4.639149 12.053408 16 C 4.470656 3.855159 3.565076 5.562704 12.891926 17 C 5.183074 4.477091 4.553507 6.595221 13.669186 18 C 5.880437 4.693095 5.039289 6.837674 13.649310 19 C 5.869492 4.232943 4.611762 6.139566 12.896597 20 C 5.192120 3.494931 3.581879 5.041258 12.115024 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732484 5.833801 4.842914 1.341949 8.896675 23 C 8.441608 7.955575 6.796514 2.303928 7.769451 24 C 8.857452 8.011283 6.991079 1.335947 6.853958 25 C 10.280561 9.321506 8.355866 2.435663 5.383672 26 C 11.270652 10.483982 9.438000 3.713746 4.829004 27 C 12.590910 11.707841 10.706659 4.855438 3.506360 28 C 13.002583 11.894539 11.009378 5.056436 2.591693 29 C 12.161918 10.889828 10.103830 4.214260 3.508034 30 C 10.792635 9.567361 8.752555 2.829885 4.828951 31 C 14.407086 13.246946 12.392114 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955434 16.434186 33 H 2.151071 3.232179 2.132633 6.574547 13.992130 34 H 4.291805 4.220690 3.696661 5.770233 13.117484 35 H 6.712230 5.591919 6.049154 7.761959 14.317227 36 H 6.271096 4.752629 4.175314 2.554845 9.726226 37 H 9.156261 8.851453 7.640347 3.340646 7.706743 38 H 11.113758 10.541401 9.410503 4.073099 5.627620 39 H 13.385482 12.611216 11.562172 5.818472 3.488823 40 H 12.663991 11.238446 10.557992 4.853344 3.490833 41 H 10.203409 8.824242 8.115147 2.468835 5.647671 42 H 4.204827 2.496776 2.051474 4.772342 11.978537 43 H 3.976989 3.229433 2.076833 4.559681 11.819931 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769914 2.560184 1.561687 0.000000 16 C 4.344726 3.973140 3.596002 2.563682 1.398170 17 C 4.845637 4.977203 4.736252 3.832180 2.395859 18 C 5.237755 5.729103 5.113543 4.359839 2.798179 19 C 5.075361 5.575574 4.446806 3.866745 2.434742 20 C 4.529483 4.650663 3.164139 2.587563 1.395654 21 C 5.668748 4.637788 2.492543 1.477722 2.423969 22 C 6.825365 5.510706 3.564637 2.565756 3.608856 23 C 8.804518 7.156616 5.616313 4.720524 5.829725 24 C 9.012898 7.592368 5.670570 4.786021 5.750345 25 C 10.377932 9.017953 6.991409 6.156783 7.027235 26 C 11.482021 9.981384 8.108502 7.287301 8.231212 27 C 12.749638 11.305200 9.345271 8.548281 9.428752 28 C 13.017850 11.747973 9.605650 8.834280 9.585277 29 C 12.061894 10.948842 8.689728 7.934468 8.579957 30 C 10.717957 9.578858 7.348137 6.561050 7.249257 31 C 14.392294 13.156258 10.978676 10.229295 10.939751 32 H 1.081783 3.132121 4.452899 5.275256 4.931268 33 H 3.148258 1.080315 2.845372 3.366178 4.164458 34 H 4.495393 3.750675 3.837868 2.795670 2.181849 35 H 6.026688 6.687196 6.189190 5.445186 3.883816 36 H 5.947935 5.246375 2.895131 2.195066 2.666980 37 H 9.627934 7.871399 6.526566 5.665853 6.792142 38 H 11.451987 9.813931 8.151148 7.331650 8.366252 39 H 13.615032 12.087531 10.224993 9.434120 10.358047 40 H 12.455932 11.492468 9.144165 8.431192 8.955899 41 H 10.017079 9.040655 6.715341 5.953408 6.518801 42 H 3.744261 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765345 1.092668 2.153470 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809016 2.399765 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541179 4.669926 4.969503 4.268212 2.992806 22 C 4.481025 5.646657 6.066890 5.478805 4.284270 23 C 6.414599 7.601863 8.201526 7.777113 6.647632 24 C 6.526731 7.604425 7.972049 7.378908 6.293449 25 C 7.832295 8.819810 9.068313 8.414715 7.409743 26 C 8.944807 9.967981 10.311443 9.729998 8.716864 27 C 10.171514 11.131119 11.384017 10.758445 9.803423 28 C 10.415746 11.274352 11.356340 10.634821 9.762438 29 C 9.484561 10.279692 10.246057 9.450738 8.620330 30 C 8.159914 9.012818 9.046586 8.269314 7.368928 31 C 11.775584 12.585840 12.606988 11.865887 11.047028 32 H 5.000536 5.241937 5.486757 5.394265 5.087045 33 H 4.300715 5.449010 6.348567 6.246559 5.236245 34 H 1.083690 2.129941 3.399043 3.891218 3.398470 35 H 3.395679 2.136477 1.090339 2.177332 3.375226 36 H 3.941954 4.849471 4.837424 3.896304 2.686477 37 H 7.271911 8.465352 9.144278 8.791236 7.676325 38 H 8.983086 10.074660 10.556767 10.065810 9.009061 39 H 11.048346 12.031654 12.345731 11.764312 10.798263 40 H 9.906727 10.604597 10.430582 9.569039 8.830630 41 H 7.503165 8.288331 8.207338 7.353802 6.492457 42 H 4.066168 5.018249 5.097706 4.181059 2.926678 43 H 4.459006 5.692816 6.155334 5.497315 4.179787 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726749 3.019095 2.506616 1.400876 27 C 7.219118 5.984558 4.403876 3.775226 2.420138 28 C 7.414015 6.329546 5.216932 4.262304 2.791980 29 C 6.471985 5.548941 4.971856 3.755162 2.420694 30 C 5.105799 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621185 5.691926 4.221626 32 H 6.597217 7.805808 9.843010 10.006242 11.351959 33 H 4.647363 5.272136 6.604466 7.213977 8.658972 34 H 3.873372 4.587903 6.222859 6.566101 7.934723 35 H 6.005536 7.060637 9.142071 8.880131 9.914641 36 H 1.085371 2.089700 4.455488 3.866105 4.926004 37 H 4.832071 3.483720 1.081856 2.240736 2.943589 38 H 6.202796 4.841569 2.712819 2.746668 2.167436 39 H 8.153743 6.872811 5.057084 4.651610 3.403793 40 H 6.954504 6.191976 5.917822 4.623419 3.405013 41 H 4.477269 3.778327 4.072518 2.667565 2.149516 42 H 2.693497 3.888627 6.088787 5.900625 7.096795 43 H 2.770975 3.487070 5.207110 5.385795 6.700984 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487696 13.739109 13.958977 12.959254 11.629394 33 H 9.508152 10.859825 11.418618 10.730033 9.361360 34 H 8.930845 10.212480 10.597642 9.780821 8.437123 35 H 11.152546 12.179035 12.099114 10.973402 9.829065 36 H 6.252524 7.325337 7.314221 6.223263 4.923501 37 H 2.884887 4.218204 5.267040 5.308207 4.319906 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397014 3.874970 3.394902 2.145416 1.084123 42 H 8.300946 9.451927 9.560808 8.541505 7.253606 43 H 7.710300 8.960974 9.317998 8.508397 7.182890 31 32 33 34 35 31 C 0.000000 32 H 15.319630 0.000000 33 H 12.837321 4.164441 0.000000 34 H 11.983911 5.223572 3.852252 0.000000 35 H 13.306096 6.127094 7.329629 4.260524 0.000000 36 H 8.631920 6.781917 5.425933 4.510727 5.821333 37 H 6.598485 10.682007 7.213114 6.970177 10.068998 38 H 4.576445 12.487378 9.237087 8.839022 11.425621 39 H 2.672267 14.623674 11.576085 11.020362 13.141192 40 H 2.674152 13.303212 11.360604 10.303517 11.100496 41 H 4.593662 10.882719 8.935290 7.895438 8.977398 42 H 10.884612 4.586778 3.829322 4.541478 6.136483 43 H 10.692834 5.131888 2.758351 4.519489 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607803 2.211023 0.000000 39 H 8.326334 4.659043 2.450595 0.000000 40 H 6.547817 6.333927 4.960889 4.306018 0.000000 41 H 4.114844 4.805126 4.303109 4.959283 2.478254 42 H 2.668560 7.062702 8.474511 10.385539 8.879442 43 H 3.314973 6.034990 7.673107 9.783409 9.040126 41 42 43 41 H 0.000000 42 H 6.513340 0.000000 43 H 6.670101 1.782829 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): 0.3167413 0.0585091 0.0553886 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 2805.6460393086 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000062 -0.000035 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1777. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2506 1725. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 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 0.000000254 0.000000065 0.000000095 2 9 -0.000001527 -0.000000466 0.000000716 3 9 -0.000000640 -0.000000236 -0.000000541 4 8 -0.000000420 -0.000000193 -0.000000002 5 1 -0.000000623 -0.000000149 0.000000299 6 7 -0.000001600 -0.000000498 -0.000000708 7 7 -0.000001097 -0.000000353 -0.000000823 8 7 -0.000001109 -0.000000351 -0.000000746 9 7 0.000000506 0.000000193 0.000000101 10 7 0.000002560 0.000000816 0.000000458 11 6 -0.000001570 -0.000000500 -0.000000790 12 6 -0.000000930 -0.000000392 -0.000000565 13 6 -0.000000594 -0.000000208 -0.000000569 14 6 -0.000000623 -0.000000148 -0.000000249 15 6 -0.000000728 -0.000000250 0.000000038 16 6 -0.000001098 -0.000000357 0.000000255 17 6 -0.000001271 -0.000000310 0.000000476 18 6 -0.000001243 -0.000000416 0.000000310 19 6 -0.000001064 -0.000000587 0.000000008 20 6 -0.000000788 -0.000000077 -0.000000085 21 6 -0.000000091 -0.000000053 -0.000000160 22 6 0.000000210 0.000000100 -0.000000007 23 6 0.000000627 0.000000191 0.000000390 24 6 0.000000754 0.000000271 0.000000275 25 6 0.000001198 0.000000385 0.000000251 26 6 0.000001462 0.000000518 0.000000428 27 6 0.000001848 0.000000626 0.000000424 28 6 0.000001894 0.000000619 0.000000338 29 6 0.000001569 0.000000468 0.000000277 30 6 0.000001229 0.000000381 0.000000202 31 6 0.000002225 0.000000763 0.000000512 32 1 -0.000001803 -0.000000598 -0.000000935 33 1 -0.000000972 -0.000000329 -0.000000535 34 1 -0.000001043 -0.000000354 0.000000375 35 1 -0.000001478 -0.000000457 0.000000480 36 1 -0.000000082 -0.000000025 -0.000000214 37 1 0.000000844 0.000000263 0.000000457 38 1 0.000001452 0.000000437 0.000000451 39 1 0.000002054 0.000000664 0.000000602 40 1 0.000001624 0.000000537 0.000000195 41 1 0.000000997 0.000000336 0.000000068 42 1 -0.000000552 -0.000000165 -0.000000796 43 1 -0.000000362 -0.000000160 -0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002560 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000035 Search for a local minimum. Step number 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 25 35 DE= -3.73D-11 DEPred=-7.08D-12 R= 5.26D+00 Trust test= 5.26D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 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 --- 0.00071 0.00237 0.00457 0.00518 0.00709 Eigenvalues --- 0.01158 0.01500 0.01541 0.01715 0.01796 Eigenvalues --- 0.01825 0.01868 0.01897 0.02048 0.02075 Eigenvalues --- 0.02080 0.02120 0.02138 0.02143 0.02176 Eigenvalues --- 0.02179 0.02184 0.02210 0.02216 0.02236 Eigenvalues --- 0.02322 0.02362 0.02400 0.02464 0.02504 Eigenvalues --- 0.02534 0.03588 0.04804 0.05004 0.05505 Eigenvalues --- 0.05874 0.06208 0.06688 0.07142 0.07409 Eigenvalues --- 0.07643 0.08491 0.09401 0.11370 0.12781 Eigenvalues --- 0.14967 0.15697 0.15849 0.15894 0.15980 Eigenvalues --- 0.15999 0.16007 0.16014 0.16027 0.16083 Eigenvalues --- 0.16176 0.16268 0.18872 0.21824 0.22048 Eigenvalues --- 0.22649 0.23007 0.23191 0.23679 0.23777 Eigenvalues --- 0.23836 0.23982 0.24219 0.24810 0.25038 Eigenvalues --- 0.25058 0.25178 0.25440 0.25866 0.26322 Eigenvalues --- 0.27590 0.28384 0.32178 0.33002 0.34376 Eigenvalues --- 0.34470 0.34850 0.34982 0.35248 0.35325 Eigenvalues --- 0.35367 0.35398 0.35446 0.35532 0.35807 Eigenvalues --- 0.35857 0.35917 0.36349 0.37277 0.39964 Eigenvalues --- 0.40585 0.40732 0.41307 0.41904 0.42493 Eigenvalues --- 0.43171 0.44366 0.45326 0.45835 0.45986 Eigenvalues --- 0.46647 0.46671 0.46819 0.47405 0.48599 Eigenvalues --- 0.49208 0.50788 0.51639 0.52398 0.52480 Eigenvalues --- 0.53489 0.54368 0.54623 0.56281 0.57528 Eigenvalues --- 0.59905 0.65432 1.27047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.05876924D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35113 0.64887 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 -0.00000 0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49464 -0.00000 -0.00000 0.00000 -0.00000 2.49464 R9 2.55208 0.00000 -0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 -0.00000 0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 -0.00000 0.00000 2.54315 R12 2.72192 0.00000 -0.00000 0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 -0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 -0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 0.00000 -0.00000 2.64216 R24 2.63740 0.00000 -0.00000 0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 -0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 0.00000 -0.00000 2.61840 R29 2.06044 0.00000 -0.00000 0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 -0.00000 0.00000 -0.00000 2.58818 R31 2.60917 0.00000 -0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 0.00000 -0.00000 0.00000 -0.00000 2.05105 R33 2.65728 0.00000 -0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 -0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 -0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 -0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 -0.00000 0.00000 -0.00000 2.64867 R43 2.70164 0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 A1 1.55443 0.00000 -0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 -0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 -0.00000 0.00000 1.78742 A4 1.78572 -0.00000 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0.00000 0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 0.00000 0.00000 -0.00000 0.00000 -0.05413 D61 0.05299 0.00000 0.00000 -0.00000 0.00000 0.05299 D62 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13903 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08536 0.00000 -0.00000 0.00000 -0.00000 0.08536 D65 0.08471 -0.00000 -0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 0.00000 -0.00000 0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 0.00000 3.05061 D69 3.06274 -0.00000 -0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 -0.00000 0.00000 -0.04073 D71 0.08284 0.00000 -0.00000 -0.00000 -0.00000 0.08284 D72 -3.11796 -0.00000 -0.00001 -0.00000 -0.00001 -3.11796 D73 -3.06589 0.00000 -0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 -0.00000 -0.00000 -0.00000 0.01650 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 -0.00000 0.00000 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-0.00361 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 -0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 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=-1.397933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200632 5.357082 7.722679 2 9 0 -0.350330 7.417670 1.470753 3 9 0 2.953033 10.149579 4.813952 4 8 0 2.730518 5.925538 5.047785 5 1 0 1.785867 5.732432 4.980417 6 7 0 5.157765 6.088619 1.631129 7 7 0 4.905911 8.150339 2.525101 8 7 0 4.746082 7.199315 3.470547 9 7 0 1.883079 7.727620 8.746274 10 7 0 -0.105866 9.147191 15.942162 11 6 0 5.151226 7.434031 1.443931 12 6 0 4.894563 5.980230 2.920180 13 6 0 4.414736 7.548954 4.827990 14 6 0 2.915057 7.316999 5.135231 15 6 0 2.014598 8.094478 4.123516 16 6 0 1.193859 7.391055 3.236690 17 6 0 0.433599 8.105356 2.323388 18 6 0 0.416630 9.500917 2.307413 19 6 0 1.256351 10.198350 3.160838 20 6 0 2.045558 9.486271 4.024506 21 6 0 2.563432 7.842090 6.471009 22 6 0 2.206547 7.121618 7.593470 23 6 0 1.769022 5.504592 9.340600 24 6 0 1.643030 6.851167 9.725540 25 6 0 1.270526 7.320971 11.068314 26 6 0 1.069439 6.427817 12.128641 27 6 0 0.715367 6.893326 13.384774 28 6 0 0.558098 8.269106 13.595890 29 6 0 0.758885 9.171607 12.542469 30 6 0 1.112203 8.695746 11.291218 31 6 0 0.191981 8.753359 14.890241 32 1 0 5.338798 7.900881 0.486266 33 1 0 4.803961 5.067566 3.491070 34 1 0 1.168697 6.308308 3.199118 35 1 0 -0.299768 9.996162 1.651406 36 1 0 2.577583 8.920123 6.596197 37 1 0 1.618275 4.621558 9.947180 38 1 0 1.190684 5.359525 11.987082 39 1 0 0.561413 6.197748 14.202216 40 1 0 0.636745 10.236138 12.709727 41 1 0 1.268911 9.385409 10.469554 42 1 0 4.668680 8.597141 4.970093 43 1 0 4.999625 6.932016 5.514440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059746 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951085 4.236357 0.000000 5 H 2.798735 4.440845 4.571781 0.966537 0.000000 6 N 6.810783 5.668440 5.610936 4.194242 4.765953 7 N 6.491197 5.410779 3.612413 4.005747 4.648605 8 N 5.287132 5.479076 3.704568 2.858791 3.632400 9 N 2.601545 7.616915 4.740659 4.200532 4.262851 10 N 9.340490 14.576442 11.584415 11.709464 11.636110 11 C 7.241712 5.501646 4.854204 4.595992 5.169895 12 C 5.541622 5.628142 4.973870 3.035258 3.737643 13 C 4.252739 5.830448 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525695 3.617749 2.362372 2.463963 2.523065 16 C 5.027398 2.346010 3.632067 2.790900 2.478323 17 C 6.310924 1.347013 4.090148 4.177294 3.810407 18 C 7.048344 2.372372 3.624479 5.064292 4.818843 19 C 6.718626 3.629049 2.369366 4.898026 4.851359 20 C 5.545334 4.067068 1.373577 3.767637 3.882333 21 C 2.805988 5.802818 2.867426 2.393043 2.697615 22 C 1.769270 6.641757 4.177501 2.861060 2.989123 23 C 1.680986 8.371739 6.593051 4.419268 4.366164 24 C 2.560208 8.510930 6.059647 4.890891 4.877311 25 C 3.989390 9.733946 7.067453 6.350243 6.312806 26 C 4.673176 10.797505 8.420458 7.290403 7.217612 27 C 6.051890 11.973075 9.437654 8.631502 8.551424 28 C 6.758137 12.188893 9.294854 9.125887 9.064684 29 C 6.313447 11.264526 8.093249 8.402058 8.370617 30 C 5.006579 10.010695 6.888923 7.019505 7.004374 31 C 8.181890 13.496697 10.540609 10.550577 10.481941 32 H 8.287622 5.793866 5.429308 5.613605 6.125593 33 H 4.976711 6.014265 5.568017 2.731052 3.430612 34 H 4.736278 2.554480 4.532870 2.450177 1.971183 35 H 8.039492 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090994 2.197480 3.374687 3.660455 37 H 2.414237 9.140211 7.660980 5.190521 5.092235 38 H 4.382366 10.826073 8.803651 7.130588 7.041778 39 H 6.736331 12.822232 10.463092 9.411839 9.314363 40 H 7.149936 11.628955 8.228969 9.037174 9.019206 41 H 4.963955 9.352666 5.950299 6.595649 6.613782 42 H 4.915890 6.231131 2.319027 3.301511 4.064145 43 H 3.897576 6.723785 3.877103 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002199 6.929588 6.025711 0.000000 10 N 15.552052 14.357197 13.523195 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516785 12 C 1.320104 2.205808 1.345778 6.787178 14.304053 13 C 3.592297 2.430270 1.440379 4.668421 12.104338 14 C 4.337902 3.386847 2.477433 3.777992 11.369491 15 C 4.484971 3.304200 2.947658 4.639156 12.053420 16 C 4.470651 3.855153 3.565072 5.562716 12.891947 17 C 5.183069 4.477085 4.553503 6.595236 13.669215 18 C 5.880434 4.693090 5.039287 6.837689 13.649340 19 C 5.869492 4.232942 4.611762 6.139576 12.896620 20 C 5.192122 3.494931 3.581880 5.041265 12.115037 21 C 5.764518 4.599175 3.765620 2.377565 9.926287 22 C 6.732481 5.833798 4.842910 1.341949 8.896676 23 C 8.441600 7.955569 6.796506 2.303928 7.769449 24 C 8.857446 8.011277 6.991072 1.335947 6.853958 25 C 10.280554 9.321500 8.355858 2.435663 5.383672 26 C 11.270635 10.483967 9.437982 3.713745 4.829004 27 C 12.590895 11.707827 10.706642 4.855438 3.506360 28 C 13.002576 11.894534 11.009370 5.056437 2.591693 29 C 12.161920 10.889833 10.103833 4.214262 3.508034 30 C 10.792637 9.567366 8.752559 2.829887 4.828951 31 C 14.407079 13.246941 12.392107 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434183 33 H 2.151071 3.232179 2.132633 6.574543 13.992120 34 H 4.291797 4.220681 3.696654 5.770245 13.117505 35 H 6.712226 5.591914 6.049151 7.761976 14.317264 36 H 6.271097 4.752630 4.175315 2.554845 9.726228 37 H 9.156253 8.851446 7.640339 3.340646 7.706739 38 H 11.113733 10.541377 9.410475 4.073096 5.627620 39 H 13.385462 12.611196 11.562150 5.818471 3.488823 40 H 12.663999 11.238458 10.558001 4.853346 3.490833 41 H 10.203420 8.824256 8.115161 2.468838 5.647671 42 H 4.204827 2.496776 2.051474 4.772335 11.978528 43 H 3.976989 3.229433 2.076833 4.559670 11.819916 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769915 2.560183 1.561687 0.000000 16 C 4.344719 3.973137 3.596000 2.563682 1.398170 17 C 4.845629 4.977200 4.736250 3.832180 2.395859 18 C 5.237749 5.729102 5.113543 4.359839 2.798179 19 C 5.075360 5.575575 4.446806 3.866745 2.434741 20 C 4.529484 4.650665 3.164140 2.587562 1.395654 21 C 5.668748 4.637789 2.492542 1.477722 2.423972 22 C 6.825362 5.510703 3.564631 2.565755 3.608862 23 C 8.804511 7.156608 5.616304 4.720523 5.829732 24 C 9.012892 7.592360 5.670561 4.786020 5.750353 25 C 10.377927 9.017945 6.991400 6.156783 7.027245 26 C 11.482006 9.981366 8.108481 7.287299 8.231227 27 C 12.749625 11.305183 9.345252 8.548280 9.428767 28 C 13.017845 11.747965 9.605641 8.834280 9.585288 29 C 12.061897 10.948843 8.689731 7.934470 8.579964 30 C 10.717961 9.578860 7.348141 6.561052 7.249261 31 C 14.392289 13.156250 10.978668 10.229296 10.939763 32 H 1.081783 3.132121 4.452899 5.275255 4.931265 33 H 3.148258 1.080315 2.845372 3.366181 4.164460 34 H 4.495383 3.750670 3.837864 2.795669 2.181849 35 H 6.026682 6.687195 6.189189 5.445186 3.883816 36 H 5.947936 5.246377 2.895132 2.195067 2.666981 37 H 9.627927 7.871390 6.526557 5.665853 6.792150 38 H 11.451964 9.813904 8.151117 7.331645 8.366269 39 H 13.615014 12.087508 10.224967 9.434117 10.358065 40 H 12.455942 11.492476 9.144175 8.431196 8.955903 41 H 10.017091 9.040667 6.715357 5.953413 6.518800 42 H 3.744261 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765343 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541183 4.669931 4.969507 4.268214 2.992808 22 C 4.481034 5.646667 6.066900 5.478812 4.284275 23 C 6.414613 7.601881 8.201543 7.777124 6.647638 24 C 6.526746 7.604444 7.972067 7.378921 6.293456 25 C 7.832313 8.819832 9.068335 8.414730 7.409752 26 C 8.944836 9.968019 10.311480 9.730022 8.716877 27 C 10.171543 11.131157 11.384055 10.758471 9.803437 28 C 10.415766 11.274378 11.356367 10.634841 9.762449 29 C 9.484570 10.279703 10.246070 9.450749 8.620338 30 C 8.159921 9.012826 9.046595 8.269321 7.368934 31 C 11.775605 12.585868 12.607017 11.865908 11.047040 32 H 5.000528 5.241927 5.486750 5.394263 5.087045 33 H 4.300715 5.449010 6.348569 6.246562 5.236248 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136477 1.090339 2.177332 3.375226 36 H 3.941957 4.849475 4.837427 3.896306 2.686478 37 H 7.271926 8.465370 9.144295 8.791247 7.676331 38 H 8.983121 10.074708 10.556812 10.065839 9.009076 39 H 11.048380 12.031702 12.345777 11.764343 10.798279 40 H 9.906729 10.604599 10.430586 9.569044 8.830635 41 H 7.503160 8.288323 8.207331 7.353799 6.492457 42 H 4.066166 5.018247 5.097706 4.181060 2.926680 43 H 4.459004 5.692814 6.155333 5.497316 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726748 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548943 4.971855 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597216 7.805806 9.843004 10.006238 11.351955 33 H 4.647364 5.272132 6.604457 7.213968 8.658963 34 H 3.873376 4.587912 6.222873 6.566116 7.934740 35 H 6.005540 7.060648 9.142090 8.880153 9.914668 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202791 4.841566 2.712818 2.746667 2.167436 39 H 8.153741 6.872810 5.057083 4.651610 3.403793 40 H 6.954509 6.191978 5.917820 4.623419 3.405013 41 H 4.477274 3.778329 4.072516 2.667565 2.149516 42 H 2.693496 3.888622 6.088777 5.900616 7.096786 43 H 2.770974 3.487062 5.207095 5.385780 6.700969 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487683 13.739097 13.958973 12.959258 11.629398 33 H 9.508132 10.859806 11.418608 10.730033 9.361361 34 H 8.930874 10.212509 10.597661 9.780830 8.437129 35 H 11.152590 12.179081 12.099147 10.973417 9.829076 36 H 6.252522 7.325335 7.314222 6.223267 4.923506 37 H 2.884885 4.218202 5.267036 5.308203 4.319903 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300922 9.451906 9.560798 8.541509 7.253611 43 H 7.710268 8.960944 9.317983 8.508397 7.182893 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837311 4.164441 0.000000 34 H 11.983931 5.223562 3.852250 0.000000 35 H 13.306132 6.127085 7.329630 4.260524 0.000000 36 H 8.631922 6.781918 5.425935 4.510730 5.821337 37 H 6.598481 10.682001 7.213104 6.970192 10.069018 38 H 4.576446 12.487357 9.237057 8.839060 11.425675 39 H 2.672267 14.623657 11.576060 11.020398 13.141249 40 H 2.674152 13.303222 11.360610 10.303519 11.100500 41 H 4.593663 10.882732 8.935300 7.895432 8.977390 42 H 10.884603 4.586779 3.829322 4.541474 6.136482 43 H 10.692819 5.131888 2.758349 4.519485 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607798 2.211024 0.000000 39 H 8.326331 4.659041 2.450596 0.000000 40 H 6.547824 6.333923 4.960889 4.306018 0.000000 41 H 4.114853 4.805123 4.303109 4.959284 2.478255 42 H 2.668561 7.062692 8.474476 10.385510 8.879456 43 H 3.314974 6.034975 7.673060 9.783369 9.040138 41 42 43 41 H 0.000000 42 H 6.513361 0.000000 43 H 6.670121 1.782829 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): 0.3167418 0.0585090 0.0553885 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 2805.6458187657 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2873 1737. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 1711 224. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000236 0.000000062 0.000000151 2 9 -0.000001523 -0.000000475 0.000000729 3 9 -0.000000585 -0.000000204 -0.000000471 4 8 -0.000000499 -0.000000188 -0.000000018 5 1 -0.000000582 -0.000000179 0.000000282 6 7 -0.000001491 -0.000000469 -0.000000721 7 7 -0.000001212 -0.000000403 -0.000000815 8 7 -0.000000982 -0.000000324 -0.000000700 9 7 0.000000521 0.000000216 0.000000037 10 7 0.000002548 0.000000825 0.000000481 11 6 -0.000001545 -0.000000529 -0.000000817 12 6 -0.000001123 -0.000000367 -0.000000618 13 6 -0.000000595 -0.000000204 -0.000000612 14 6 -0.000000490 -0.000000121 -0.000000251 15 6 -0.000000780 -0.000000279 0.000000020 16 6 -0.000001050 -0.000000335 0.000000282 17 6 -0.000001268 -0.000000380 0.000000449 18 6 -0.000001241 -0.000000335 0.000000359 19 6 -0.000001067 -0.000000546 -0.000000001 20 6 -0.000000840 -0.000000151 -0.000000169 21 6 -0.000000108 -0.000000031 -0.000000178 22 6 0.000000174 0.000000055 0.000000070 23 6 0.000000680 0.000000190 0.000000317 24 6 0.000000788 0.000000238 0.000000256 25 6 0.000001163 0.000000409 0.000000272 26 6 0.000001449 0.000000475 0.000000447 27 6 0.000001811 0.000000610 0.000000469 28 6 0.000001886 0.000000605 0.000000386 29 6 0.000001595 0.000000503 0.000000265 30 6 0.000001239 0.000000409 0.000000197 31 6 0.000002249 0.000000735 0.000000450 32 1 -0.000001806 -0.000000597 -0.000000920 33 1 -0.000000973 -0.000000329 -0.000000513 34 1 -0.000001045 -0.000000333 0.000000394 35 1 -0.000001470 -0.000000476 0.000000487 36 1 -0.000000083 -0.000000013 -0.000000227 37 1 0.000000835 0.000000261 0.000000437 38 1 0.000001421 0.000000456 0.000000473 39 1 0.000002045 0.000000670 0.000000576 40 1 0.000001641 0.000000535 0.000000190 41 1 0.000001010 0.000000330 0.000000085 42 1 -0.000000551 -0.000000179 -0.000000799 43 1 -0.000000381 -0.000000138 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002548 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000018 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 25 36 DE= 2.41D-11 DEPred=-1.40D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00070 0.00262 0.00437 0.00517 0.00698 Eigenvalues --- 0.01156 0.01502 0.01541 0.01716 0.01796 Eigenvalues --- 0.01826 0.01866 0.01910 0.02053 0.02075 Eigenvalues --- 0.02080 0.02118 0.02138 0.02143 0.02178 Eigenvalues --- 0.02179 0.02184 0.02210 0.02216 0.02238 Eigenvalues --- 0.02326 0.02363 0.02403 0.02464 0.02504 Eigenvalues --- 0.02535 0.03599 0.04811 0.05001 0.05503 Eigenvalues --- 0.05784 0.06204 0.06683 0.07129 0.07403 Eigenvalues --- 0.07661 0.08491 0.09389 0.11321 0.12768 Eigenvalues --- 0.14903 0.15703 0.15836 0.15887 0.15979 Eigenvalues --- 0.15999 0.16007 0.16012 0.16026 0.16085 Eigenvalues --- 0.16169 0.16246 0.18853 0.21850 0.22051 Eigenvalues --- 0.22640 0.23004 0.23186 0.23686 0.23772 Eigenvalues --- 0.23837 0.23970 0.24217 0.24814 0.25030 Eigenvalues --- 0.25054 0.25179 0.25463 0.25869 0.26341 Eigenvalues --- 0.27592 0.28381 0.32177 0.32967 0.34372 Eigenvalues --- 0.34463 0.34845 0.34979 0.35248 0.35326 Eigenvalues --- 0.35368 0.35396 0.35446 0.35532 0.35810 Eigenvalues --- 0.35850 0.35912 0.36332 0.37280 0.39941 Eigenvalues --- 0.40646 0.40731 0.41318 0.41919 0.42494 Eigenvalues --- 0.43164 0.44345 0.45318 0.45848 0.45936 Eigenvalues --- 0.46635 0.46655 0.46820 0.47429 0.48571 Eigenvalues --- 0.49224 0.50737 0.51690 0.52399 0.52496 Eigenvalues --- 0.53491 0.54356 0.54583 0.56285 0.57485 Eigenvalues --- 0.59894 0.65406 1.27030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.78435406D-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=F Rises=F RFO-DIIS coefs: 0.81703 0.18297 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 -0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 -0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 -0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 -0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 -0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 0.00000 2.72192 R13 2.53592 0.00000 -0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 -0.00000 0.00000 -0.00000 2.04427 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 -0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 -0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 -0.00000 0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 -0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 -0.00000 0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 -0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 -0.00000 0.00000 -0.00000 2.61637 R45 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 -0.00000 -0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 -0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 -0.00000 -0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 -0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 0.00000 2.15148 A11 2.12135 -0.00000 -0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 0.00000 2.21693 A14 2.14113 0.00000 -0.00000 0.00000 0.00000 2.14113 A15 1.95354 -0.00000 -0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 -0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 0.00000 1.92255 A19 1.88517 0.00000 -0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 0.00000 -0.00000 0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00199 -0.00000 0.00000 -0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 0.00000 0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.324590D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200636 5.357081 7.722680 2 9 0 -0.350333 7.417666 1.470757 3 9 0 2.953033 10.149579 4.813951 4 8 0 2.730521 5.925537 5.047785 5 1 0 1.785870 5.732430 4.980419 6 7 0 5.157765 6.088622 1.631126 7 7 0 4.905911 8.150342 2.525100 8 7 0 4.746082 7.199317 3.470545 9 7 0 1.883081 7.727619 8.746274 10 7 0 -0.105869 9.147193 15.942160 11 6 0 5.151225 7.434034 1.443929 12 6 0 4.894564 5.980232 2.920177 13 6 0 4.414737 7.548956 4.827989 14 6 0 2.915059 7.316998 5.135231 15 6 0 2.014598 8.094477 4.123517 16 6 0 1.193858 7.391053 3.236693 17 6 0 0.433597 8.105353 2.323391 18 6 0 0.416627 9.500915 2.307416 19 6 0 1.256349 10.198347 3.160840 20 6 0 2.045557 9.486270 4.024507 21 6 0 2.563434 7.842089 6.471009 22 6 0 2.206549 7.121617 7.593471 23 6 0 1.769025 5.504591 9.340601 24 6 0 1.643032 6.851166 9.725541 25 6 0 1.270526 7.320971 11.068314 26 6 0 1.069430 6.427816 12.128639 27 6 0 0.715357 6.893326 13.384771 28 6 0 0.558096 8.269107 13.595889 29 6 0 0.758893 9.171608 12.542469 30 6 0 1.112212 8.695747 11.291220 31 6 0 0.191978 8.753361 14.890240 32 1 0 5.338796 7.900885 0.486264 33 1 0 4.803962 5.067568 3.491067 34 1 0 1.168697 6.308306 3.199120 35 1 0 -0.299772 9.996159 1.651409 36 1 0 2.577584 8.920123 6.596197 37 1 0 1.618278 4.621557 9.947180 38 1 0 1.190669 5.359524 11.987078 39 1 0 0.561396 6.197748 14.202212 40 1 0 0.636759 10.236140 12.709729 41 1 0 1.268927 9.385410 10.469557 42 1 0 4.668681 8.597142 4.970092 43 1 0 4.999628 6.932018 5.514439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059744 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798734 4.440845 4.571781 0.966537 0.000000 6 N 6.810785 5.668440 5.610935 4.194243 4.765953 7 N 6.491198 5.410781 3.612412 4.005748 4.648606 8 N 5.287133 5.479076 3.704567 2.858792 3.632400 9 N 2.601545 7.616913 4.740659 4.200533 4.262851 10 N 9.340490 14.576437 11.584415 11.709465 11.636109 11 C 7.241714 5.501647 4.854202 4.595993 5.169896 12 C 5.541624 5.628141 4.973869 3.035258 3.737643 13 C 4.252739 5.830449 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525695 3.617749 2.362372 2.463963 2.523065 16 C 5.027397 2.346010 3.632067 2.790900 2.478323 17 C 6.310923 1.347013 4.090148 4.177294 3.810407 18 C 7.048343 2.372372 3.624479 5.064292 4.818843 19 C 6.718625 3.629048 2.369366 4.898026 4.851358 20 C 5.545334 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802818 2.867427 2.393043 2.697615 22 C 1.769270 6.641755 4.177501 2.861061 2.989122 23 C 1.680987 8.371737 6.593052 4.419268 4.366163 24 C 2.560208 8.510927 6.059648 4.890891 4.877310 25 C 3.989390 9.733943 7.067454 6.350243 6.312805 26 C 4.673176 10.797498 8.420459 7.290404 7.217610 27 C 6.051891 11.973068 9.437655 8.631502 8.551422 28 C 6.758137 12.188889 9.294854 9.125887 9.064683 29 C 6.313447 11.264524 8.093248 8.402058 8.370617 30 C 5.006579 10.010695 6.888922 7.019505 7.004375 31 C 8.181891 13.496692 10.540609 10.550578 10.481940 32 H 8.287623 5.793868 5.429306 5.613606 6.125594 33 H 4.976713 6.014263 5.568016 2.731051 3.430611 34 H 4.736277 2.554480 4.532870 2.450177 1.971183 35 H 8.039491 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090994 2.197481 3.374687 3.660455 37 H 2.414237 9.140208 7.660981 5.190522 5.092234 38 H 4.382366 10.826063 8.803653 7.130589 7.041775 39 H 6.736331 12.822222 10.463093 9.411839 9.314361 40 H 7.149936 11.628956 8.228968 9.037174 9.019206 41 H 4.963955 9.352669 5.950298 6.595649 6.613783 42 H 4.915891 6.231131 2.319027 3.301511 4.064145 43 H 3.897577 6.723786 3.877104 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002200 6.929589 6.025712 0.000000 10 N 15.552054 14.357198 13.523196 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516785 12 C 1.320105 2.205808 1.345778 6.787179 14.304055 13 C 3.592297 2.430270 1.440379 4.668422 12.104339 14 C 4.337902 3.386847 2.477433 3.777992 11.369491 15 C 4.484971 3.304201 2.947658 4.639156 12.053418 16 C 4.470651 3.855155 3.565073 5.562715 12.891944 17 C 5.183068 4.477086 4.553504 6.595234 13.669210 18 C 5.880434 4.693091 5.039287 6.837687 13.649336 19 C 5.869490 4.232942 4.611762 6.139575 12.896616 20 C 5.192121 3.494931 3.581880 5.041264 12.115034 21 C 5.764518 4.599175 3.765620 2.377565 9.926287 22 C 6.732481 5.833799 4.842910 1.341949 8.896676 23 C 8.441602 7.955570 6.796508 2.303928 7.769450 24 C 8.857447 8.011278 6.991073 1.335947 6.853958 25 C 10.280556 9.321501 8.355859 2.435663 5.383672 26 C 11.270639 10.483970 9.437985 3.713745 4.829004 27 C 12.590898 11.707830 10.706645 4.855438 3.506360 28 C 13.002577 11.894535 11.009372 5.056437 2.591693 29 C 12.161920 10.889831 10.103832 4.214262 3.508034 30 C 10.792637 9.567365 8.752558 2.829886 4.828951 31 C 14.407080 13.246942 12.392108 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574544 13.992122 34 H 4.291798 4.220683 3.696655 5.770244 13.117502 35 H 6.712225 5.591915 6.049151 7.761973 14.317258 36 H 6.271097 4.752630 4.175315 2.554845 9.726228 37 H 9.156255 8.851447 7.640341 3.340646 7.706740 38 H 11.113738 10.541381 9.410480 4.073097 5.627620 39 H 13.385466 12.611200 11.562154 5.818471 3.488823 40 H 12.663998 11.238455 10.557999 4.853346 3.490832 41 H 10.203418 8.824253 8.115158 2.468838 5.647671 42 H 4.204827 2.496776 2.051474 4.772336 11.978529 43 H 3.976989 3.229433 2.076833 4.559672 11.819918 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548301 0.000000 15 C 4.177894 3.769915 2.560183 1.561687 0.000000 16 C 4.344721 3.973137 3.596000 2.563682 1.398170 17 C 4.845631 4.977200 4.736250 3.832180 2.395859 18 C 5.237750 5.729101 5.113543 4.359839 2.798179 19 C 5.075359 5.575574 4.446806 3.866745 2.434741 20 C 4.529483 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637789 2.492542 1.477722 2.423971 22 C 6.825363 5.510704 3.564632 2.565756 3.608861 23 C 8.804513 7.156610 5.616305 4.720524 5.829732 24 C 9.012893 7.592362 5.670562 4.786021 5.750352 25 C 10.377928 9.017947 6.991402 6.156783 7.027244 26 C 11.482009 9.981370 8.108484 7.287300 8.231225 27 C 12.749627 11.305186 9.345255 8.548280 9.428765 28 C 13.017845 11.747966 9.605642 8.834280 9.585286 29 C 12.061896 10.948843 8.689730 7.934470 8.579963 30 C 10.717960 9.578860 7.348140 6.561052 7.249261 31 C 14.392290 13.156251 10.978669 10.229296 10.939761 32 H 1.081783 3.132121 4.452899 5.275255 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164459 34 H 4.495385 3.750670 3.837864 2.795669 2.181849 35 H 6.026683 6.687194 6.189189 5.445186 3.883816 36 H 5.947936 5.246377 2.895132 2.195067 2.666981 37 H 9.627929 7.871392 6.526558 5.665854 6.792149 38 H 11.451969 9.813909 8.151122 7.331646 8.366267 39 H 13.615017 12.087512 10.224972 9.434118 10.358062 40 H 12.455940 11.492474 9.144173 8.431195 8.955902 41 H 10.017089 9.040665 6.715354 5.953412 6.518800 42 H 3.744261 3.331875 1.087831 2.177436 2.830815 43 H 4.104150 2.765344 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541183 4.669930 4.969507 4.268214 2.992808 22 C 4.481033 5.646666 6.066899 5.478811 4.284274 23 C 6.414612 7.601879 8.201541 7.777122 6.647638 24 C 6.526744 7.604442 7.972065 7.378919 6.293456 25 C 7.832310 8.819829 9.068332 8.414728 7.409751 26 C 8.944831 9.968013 10.311475 9.730019 8.716875 27 C 10.171539 11.131151 11.384049 10.758467 9.803435 28 C 10.415763 11.274374 11.356363 10.634838 9.762447 29 C 9.484569 10.279702 10.246068 9.450748 8.620337 30 C 8.159920 9.012826 9.046594 8.269321 7.368933 31 C 11.775602 12.585864 12.607012 11.865905 11.047038 32 H 5.000529 5.241929 5.486751 5.394262 5.087045 33 H 4.300713 5.449009 6.348567 6.246560 5.236247 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849474 4.837427 3.896306 2.686478 37 H 7.271924 8.465369 9.144293 8.791246 7.676331 38 H 8.983116 10.074700 10.556805 10.065834 9.009074 39 H 11.048375 12.031694 12.345770 11.764338 10.798277 40 H 9.906730 10.604600 10.430586 9.569044 8.830634 41 H 7.503161 8.288326 8.207333 7.353800 6.492458 42 H 4.066167 5.018248 5.097707 4.181060 2.926680 43 H 4.459005 5.692815 6.155333 5.497316 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105801 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621183 5.691925 4.221625 32 H 6.597216 7.805806 9.843006 10.006239 11.351956 33 H 4.647364 5.272133 6.604459 7.213970 8.658965 34 H 3.873376 4.587911 6.222872 6.566114 7.934738 35 H 6.005540 7.060647 9.142087 8.880150 9.914664 36 H 1.085371 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202793 4.841567 2.712819 2.746667 2.167436 39 H 8.153742 6.872810 5.057083 4.651610 3.403793 40 H 6.954508 6.191978 5.917820 4.623419 3.405013 41 H 4.477273 3.778329 4.072517 2.667565 2.149516 42 H 2.693496 3.888622 6.088778 5.900617 7.096787 43 H 2.770974 3.487063 5.207097 5.385783 6.700971 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487686 13.739099 13.958973 12.959257 11.629397 33 H 9.508136 10.859810 11.418610 10.730034 9.361361 34 H 8.930870 10.212505 10.597659 9.780829 8.437129 35 H 11.152583 12.179074 12.099142 10.973415 9.829075 36 H 6.252522 7.325335 7.314222 6.223266 4.923505 37 H 2.884886 4.218202 5.267037 5.308204 4.319904 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300926 9.451909 9.560799 8.541508 7.253609 43 H 7.710273 8.960949 9.317985 8.508397 7.182892 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837313 4.164441 0.000000 34 H 11.983929 5.223564 3.852248 0.000000 35 H 13.306126 6.127087 7.329628 4.260524 0.000000 36 H 8.631922 6.781918 5.425935 4.510729 5.821336 37 H 6.598482 10.682002 7.213107 6.970191 10.069016 38 H 4.576446 12.487362 9.237063 8.839054 11.425666 39 H 2.672267 14.623660 11.576065 11.020393 13.141239 40 H 2.674152 13.303220 11.360609 10.303519 11.100500 41 H 4.593663 10.882729 8.935299 7.895433 8.977392 42 H 10.884604 4.586778 3.829322 4.541475 6.136483 43 H 10.692821 5.131888 2.758350 4.519485 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607799 2.211024 0.000000 39 H 8.326332 4.659041 2.450595 0.000000 40 H 6.547822 6.333924 4.960889 4.306018 0.000000 41 H 4.114851 4.805124 4.303109 4.959284 2.478255 42 H 2.668561 7.062694 8.474482 10.385515 8.879453 43 H 3.314975 6.034977 7.673068 9.783376 9.040135 41 42 43 41 H 0.000000 42 H 6.513357 0.000000 43 H 6.670117 1.782829 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): 0.3167417 0.0585090 0.0553885 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 2805.6458214443 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000008 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3003 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3261 364. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 2 cycles NFock= 2 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 0.000000247 0.000000056 0.000000100 2 9 -0.000001517 -0.000000469 0.000000746 3 9 -0.000000546 -0.000000201 -0.000000438 4 8 -0.000000458 -0.000000158 -0.000000009 5 1 -0.000000621 -0.000000184 0.000000282 6 7 -0.000001481 -0.000000451 -0.000000754 7 7 -0.000001231 -0.000000415 -0.000000789 8 7 -0.000000980 -0.000000286 -0.000000703 9 7 0.000000499 0.000000330 0.000000116 10 7 0.000002564 0.000000806 0.000000441 11 6 -0.000001537 -0.000000567 -0.000000819 12 6 -0.000001125 -0.000000351 -0.000000612 13 6 -0.000000599 -0.000000228 -0.000000648 14 6 -0.000000430 -0.000000174 -0.000000366 15 6 -0.000000802 -0.000000191 0.000000006 16 6 -0.000001081 -0.000000394 0.000000256 17 6 -0.000001239 -0.000000252 0.000000445 18 6 -0.000001097 -0.000000066 0.000000502 19 6 -0.000001112 -0.000001191 -0.000000030 20 6 -0.000000994 0.000000126 -0.000000318 21 6 -0.000000074 0.000000006 -0.000000242 22 6 0.000000152 -0.000000080 0.000000130 23 6 0.000000656 0.000000201 0.000000374 24 6 0.000000780 0.000000161 0.000000280 25 6 0.000001166 0.000000422 0.000000278 26 6 0.000001470 0.000000473 0.000000426 27 6 0.000001843 0.000000498 0.000000450 28 6 0.000001908 0.000000560 0.000000309 29 6 0.000001595 0.000000578 0.000000165 30 6 0.000001235 0.000000387 0.000000156 31 6 0.000002178 0.000000833 0.000000692 32 1 -0.000001808 -0.000000597 -0.000000914 33 1 -0.000000972 -0.000000341 -0.000000504 34 1 -0.000001045 -0.000000344 0.000000400 35 1 -0.000001457 -0.000000520 0.000000501 36 1 -0.000000090 0.000000062 -0.000000220 37 1 0.000000837 0.000000253 0.000000442 38 1 0.000001436 0.000000459 0.000000476 39 1 0.000002057 0.000000670 0.000000600 40 1 0.000001621 0.000000557 0.000000204 41 1 0.000000992 0.000000328 0.000000089 42 1 -0.000000554 -0.000000161 -0.000000789 43 1 -0.000000387 -0.000000145 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002564 RMS 0.000000800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000522 RMS 0.000000066 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 25 37 Trust test= 0.00D+00 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00069 0.00236 0.00449 0.00519 0.00702 Eigenvalues --- 0.01158 0.01500 0.01542 0.01716 0.01796 Eigenvalues --- 0.01826 0.01861 0.01897 0.02050 0.02075 Eigenvalues --- 0.02080 0.02123 0.02138 0.02143 0.02177 Eigenvalues --- 0.02179 0.02184 0.02210 0.02216 0.02236 Eigenvalues --- 0.02325 0.02366 0.02401 0.02465 0.02505 Eigenvalues --- 0.02533 0.03597 0.04806 0.04997 0.05500 Eigenvalues --- 0.05828 0.06213 0.06690 0.07111 0.07403 Eigenvalues --- 0.07643 0.08491 0.09371 0.11446 0.12781 Eigenvalues --- 0.14923 0.15700 0.15838 0.15894 0.15986 Eigenvalues --- 0.15998 0.16007 0.16012 0.16030 0.16092 Eigenvalues --- 0.16173 0.16225 0.18901 0.21804 0.22052 Eigenvalues --- 0.22636 0.23006 0.23218 0.23706 0.23788 Eigenvalues --- 0.23843 0.23969 0.24218 0.24821 0.25033 Eigenvalues --- 0.25053 0.25179 0.25482 0.25872 0.26330 Eigenvalues --- 0.27594 0.28399 0.32156 0.33021 0.34368 Eigenvalues --- 0.34490 0.34840 0.34974 0.35248 0.35324 Eigenvalues --- 0.35368 0.35396 0.35446 0.35533 0.35812 Eigenvalues --- 0.35847 0.35917 0.36330 0.37311 0.39957 Eigenvalues --- 0.40603 0.40743 0.41320 0.41918 0.42495 Eigenvalues --- 0.43270 0.44397 0.45393 0.45813 0.46110 Eigenvalues --- 0.46651 0.46699 0.46817 0.47461 0.48565 Eigenvalues --- 0.49216 0.50752 0.51644 0.52399 0.52456 Eigenvalues --- 0.53511 0.54372 0.54689 0.56223 0.57451 Eigenvalues --- 0.59903 0.65445 1.27067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.39972671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.93329793D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 -0.00000 0.00000 0.00001 0.00001 1.84576 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 -0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 -0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 -0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 -0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 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0.10032 0.00000 0.00000 0.00002 0.00002 0.10034 D46 -3.03404 0.00000 0.00000 0.00001 0.00001 -3.03402 D47 -1.94737 0.00000 0.00000 0.00003 0.00003 -1.94734 D48 1.20146 0.00000 0.00000 0.00002 0.00002 1.20148 D49 2.23809 0.00000 0.00000 0.00003 0.00003 2.23812 D50 -0.89626 0.00000 0.00000 0.00002 0.00002 -0.89624 D51 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10972 D52 -0.02717 0.00000 0.00000 0.00000 0.00000 -0.02717 D53 -0.02177 0.00000 0.00000 -0.00000 -0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 -0.00000 -0.00000 3.06078 D55 0.05296 0.00000 0.00000 -0.00000 -0.00000 0.05295 D56 -3.12592 -0.00000 0.00000 -0.00000 -0.00000 -3.12592 D57 -3.03383 0.00000 0.00000 0.00000 0.00000 -3.03383 D58 0.07048 -0.00000 0.00000 -0.00000 -0.00000 0.07048 D59 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 0.00000 0.00000 -0.05412 D61 0.05299 0.00000 0.00000 0.00000 0.00000 0.05299 D62 -3.13903 0.00000 0.00000 0.00000 0.00000 -3.13903 D63 -3.10806 -0.00000 0.00000 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D82 -3.08171 0.00000 0.00000 0.00010 0.00010 -3.08161 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00726 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00219 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00001 -0.00001 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000484 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-1.978529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200588 5.357086 7.722671 2 9 0 -0.350278 7.417717 1.470670 3 9 0 2.953028 10.149586 4.813960 4 8 0 2.730459 5.925545 5.047778 5 1 0 1.785806 5.732453 4.980409 6 7 0 5.157768 6.088585 1.631164 7 7 0 4.905930 8.150311 2.525130 8 7 0 4.746069 7.199290 3.470573 9 7 0 1.883049 7.727624 8.746274 10 7 0 -0.105810 9.147171 15.942192 11 6 0 5.151253 7.433998 1.443964 12 6 0 4.894541 5.980202 2.920210 13 6 0 4.414705 7.548938 4.828010 14 6 0 2.915018 7.317004 5.135228 15 6 0 2.014591 8.094496 4.123495 16 6 0 1.193867 7.391083 3.236646 17 6 0 0.433636 8.105394 2.323327 18 6 0 0.416683 9.500955 2.307353 19 6 0 1.256389 10.198375 3.160802 20 6 0 2.045567 9.486288 4.024490 21 6 0 2.563386 7.842096 6.471004 22 6 0 2.206505 7.121623 7.593466 23 6 0 1.768997 5.504595 9.340598 24 6 0 1.643013 6.851170 9.725542 25 6 0 1.270525 7.320970 11.068322 26 6 0 1.069564 6.427819 12.128675 27 6 0 0.715506 6.893324 13.384814 28 6 0 0.558126 8.269095 13.595909 29 6 0 0.758789 9.171592 12.542460 30 6 0 1.112094 8.695736 11.291204 31 6 0 0.192024 8.753343 14.890266 32 1 0 5.338849 7.900843 0.486302 33 1 0 4.803914 5.067541 3.491100 34 1 0 1.168697 6.308337 3.199071 35 1 0 -0.299691 9.996210 1.651327 36 1 0 2.577537 8.920130 6.596192 37 1 0 1.618247 4.621562 9.947178 38 1 0 1.190905 5.359536 11.987134 39 1 0 0.561652 6.197750 14.202278 40 1 0 0.636562 10.236115 12.709701 41 1 0 1.268706 9.385395 10.469519 42 1 0 4.668661 8.597121 4.970115 43 1 0 4.999575 6.931993 5.514472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059790 0.000000 3 F 5.656397 5.436224 0.000000 4 O 2.785492 4.951082 4.236358 0.000000 5 H 2.798740 4.440860 4.571781 0.966537 0.000000 6 N 6.810761 5.668414 5.610953 4.194241 4.765963 7 N 6.491180 5.410758 3.612433 4.005747 4.648614 8 N 5.287110 5.479058 3.704582 2.858791 3.632406 9 N 2.601546 7.616968 4.740659 4.200532 4.262851 10 N 9.340488 14.576546 11.584423 11.709464 11.636115 11 C 7.241695 5.501620 4.854224 4.595992 5.169906 12 C 5.541596 5.628120 4.973884 3.035256 3.737651 13 C 4.252716 5.830439 2.983299 2.349550 3.199055 14 C 3.323636 4.909305 2.850996 1.406367 1.951894 15 C 4.525713 3.617749 2.362373 2.463963 2.523071 16 C 5.027430 2.346010 3.632067 2.790898 2.478337 17 C 6.310962 1.347013 4.090148 4.177292 3.810420 18 C 7.048379 2.372372 3.624479 5.064291 4.818852 19 C 6.718648 3.629047 2.369366 4.898023 4.851361 20 C 5.545349 4.067069 1.373577 3.767637 3.882336 21 C 2.805988 5.802833 2.867425 2.393043 2.697609 22 C 1.769271 6.641795 4.177500 2.861059 2.989121 23 C 1.680987 8.371805 6.593051 4.419267 4.366171 24 C 2.560208 8.510998 6.059647 4.890889 4.877315 25 C 3.989390 9.734027 7.067455 6.350242 6.312810 26 C 4.673174 10.797635 8.420454 7.290402 7.217634 27 C 6.051889 11.973208 9.437653 8.631501 8.551444 28 C 6.758135 12.188989 9.294860 9.125886 9.064688 29 C 6.313446 11.264574 8.093260 8.402057 8.370606 30 C 5.006578 10.010732 6.888933 7.019504 7.004360 31 C 8.181889 13.496797 10.540615 10.550577 10.481945 32 H 8.287607 5.793838 5.429329 5.613605 6.125605 33 H 4.976680 6.014247 5.568027 2.731049 3.430616 34 H 4.736310 2.554482 4.532869 2.450172 1.971200 35 H 8.039533 2.585308 4.539378 6.106390 5.797560 36 H 3.755839 6.091003 2.197477 3.374686 3.660447 37 H 2.414238 9.140282 7.660980 5.190522 5.092244 38 H 4.382363 10.826235 8.803640 7.130586 7.041815 39 H 6.736329 12.822394 10.463088 9.411838 9.314393 40 H 7.149935 11.628974 8.228987 9.037173 9.019184 41 H 4.963955 9.352654 5.950317 6.595647 6.613751 42 H 4.915870 6.231120 2.319037 3.301511 4.064146 43 H 3.897538 6.723778 3.877109 2.525792 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002189 6.929583 6.025698 0.000000 10 N 15.552032 14.357187 13.523174 7.599467 0.000000 11 C 1.358389 1.319926 2.080001 8.005692 15.516773 12 C 1.320104 2.205808 1.345778 6.787163 14.304027 13 C 3.592297 2.430270 1.440378 4.668405 12.104315 14 C 4.337903 3.386849 2.477434 3.777992 11.369493 15 C 4.484970 3.304199 2.947656 4.639180 12.053456 16 C 4.470635 3.855139 3.565059 5.562754 12.892009 17 C 5.183052 4.477070 4.553490 6.595283 13.669301 18 C 5.880424 4.693081 5.039279 6.837736 13.649431 19 C 5.869490 4.232941 4.611760 6.139610 12.896687 20 C 5.192127 3.494938 3.581884 5.041286 12.115075 21 C 5.764518 4.599177 3.765619 2.377566 9.926290 22 C 6.732471 5.833792 4.842898 1.341949 8.896677 23 C 8.441575 7.955550 6.796480 2.303928 7.769446 24 C 8.857426 8.011263 6.991050 1.335947 6.853958 25 C 10.280534 9.321486 8.355836 2.435664 5.383671 26 C 11.270592 10.483929 9.437934 3.713743 4.829004 27 C 12.590853 11.707793 10.706597 4.855437 3.506361 28 C 13.002555 11.894522 11.009349 5.056438 2.591693 29 C 12.161921 10.889844 10.103836 4.214265 3.508034 30 C 10.792640 9.567379 8.752565 2.829890 4.828951 31 C 14.407058 13.246930 12.392086 6.454479 1.162047 32 H 2.151227 2.099159 3.122409 8.955429 16.434177 33 H 2.151071 3.232179 2.132633 6.574523 13.992085 34 H 4.291772 4.220660 3.696634 5.770280 13.117563 35 H 6.712212 5.591902 6.049141 7.762030 14.317376 36 H 6.271103 4.752639 4.175322 2.554846 9.726233 37 H 9.156225 8.851426 7.640312 3.340645 7.706730 38 H 11.113668 10.541317 9.410404 4.073092 5.627622 39 H 13.385407 12.611148 11.562090 5.818469 3.488823 40 H 12.664016 11.238487 10.558023 4.853351 3.490832 41 H 10.203444 8.824293 8.115192 2.468845 5.647671 42 H 4.204827 2.496776 2.051474 4.772320 11.978506 43 H 3.976989 3.229433 2.076833 4.559639 11.819869 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317390 3.257584 1.548302 0.000000 15 C 4.177893 3.769913 2.560181 1.561687 0.000000 16 C 4.344704 3.973123 3.595992 2.563681 1.398169 17 C 4.845612 4.977186 4.736243 3.832179 2.395859 18 C 5.237739 5.729094 5.113538 4.359839 2.798180 19 C 5.075360 5.575573 4.446803 3.866743 2.434739 20 C 4.529491 4.650669 3.164141 2.587562 1.395653 21 C 5.668750 4.637787 2.492539 1.477723 2.423980 22 C 6.825356 5.510689 3.564617 2.565755 3.608879 23 C 8.804492 7.156578 5.616276 4.720522 5.829757 24 C 9.012878 7.592335 5.670536 4.786020 5.750379 25 C 10.377913 9.017919 6.991375 6.156783 7.027275 26 C 11.481970 9.981314 8.108427 7.287294 8.231270 27 C 12.749591 11.305134 9.345202 8.548277 9.428811 28 C 13.017832 11.747938 9.605617 8.834282 9.585322 29 C 12.061906 10.948840 8.689733 7.934476 8.579985 30 C 10.717972 9.578860 7.348147 6.561058 7.249279 31 C 14.392278 13.156223 10.978644 10.229298 10.939798 32 H 1.081783 3.132121 4.452899 5.275257 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164457 34 H 4.495360 3.750646 3.837851 2.795665 2.181847 35 H 6.026667 6.687184 6.189183 5.445186 3.883816 36 H 5.947945 5.246382 2.895138 2.195067 2.666985 37 H 9.627906 7.871359 6.526530 5.665853 6.792175 38 H 11.451907 9.813830 8.151038 7.331635 8.366318 39 H 13.614967 12.087444 10.224902 9.434112 10.358115 40 H 12.455967 11.492489 9.144197 8.431205 8.955916 41 H 10.017123 9.040690 6.715393 5.953423 6.518802 42 H 3.744261 3.331875 1.087831 2.177436 2.830811 43 H 4.104150 2.765345 1.092668 2.153471 3.492329 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809012 2.399762 1.385596 0.000000 20 C 2.394990 2.720137 2.366862 1.369607 0.000000 21 C 3.541195 4.669945 4.969521 4.268222 2.992814 22 C 4.481063 5.646701 6.066933 5.478834 4.284289 23 C 6.414658 7.601937 8.201596 7.777160 6.647660 24 C 6.526792 7.604503 7.972125 7.378961 6.293481 25 C 7.832365 8.819900 9.068404 8.414780 7.409782 26 C 8.944916 9.968125 10.311585 9.730094 8.716917 27 C 10.171623 11.131266 11.384164 10.758547 9.803479 28 C 10.415824 11.274458 11.356450 10.634902 9.762484 29 C 9.484602 10.279746 10.246117 9.450788 8.620363 30 C 8.159945 9.012859 9.046632 8.269352 7.368954 31 C 11.775666 12.585952 12.607105 11.865973 11.047078 32 H 5.000512 5.241909 5.486740 5.394264 5.087054 33 H 4.300702 5.448998 6.348561 6.246558 5.236250 34 H 1.083690 2.129943 3.399044 3.891214 3.398469 35 H 3.395679 2.136478 1.090339 2.177331 3.375227 36 H 3.941963 4.849482 4.837436 3.896311 2.686481 37 H 7.271973 8.465430 9.144351 8.791284 7.676354 38 H 8.983219 10.074838 10.556937 10.065922 9.009120 39 H 11.048477 12.031832 12.345907 11.764432 10.798327 40 H 9.906744 10.604618 10.430611 9.569069 8.830653 41 H 7.503155 8.288316 8.207329 7.353804 6.492464 42 H 4.066157 5.018239 5.097700 4.181056 2.926679 43 H 4.458998 5.692809 6.155329 5.497313 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420468 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803998 3.604222 2.555919 1.470550 0.000000 26 C 6.020044 4.726745 3.019093 2.506615 1.400876 27 C 7.219114 5.984556 4.403873 3.775224 2.420137 28 C 7.414018 6.329547 5.216928 4.262303 2.791979 29 C 6.471994 5.548945 4.971851 3.755161 2.420694 30 C 5.105809 4.165193 3.797337 2.477014 1.401699 31 C 8.794186 7.743638 6.621180 5.691925 4.221625 32 H 6.597219 7.805802 9.842988 10.006227 11.351945 33 H 4.647359 5.272115 6.604420 7.213937 8.658930 34 H 3.873385 4.587939 6.222918 6.566160 7.934790 35 H 6.005556 7.060685 9.142153 8.880221 9.914750 36 H 1.085371 2.089700 4.455489 3.866105 4.926007 37 H 4.832072 3.483721 1.081856 2.240734 2.943582 38 H 6.202782 4.841561 2.712818 2.746665 2.167436 39 H 8.153737 6.872808 5.057082 4.651609 3.403793 40 H 6.954519 6.191982 5.917816 4.623419 3.405013 41 H 4.477286 3.778334 4.072513 2.667565 2.149516 42 H 2.693495 3.888609 6.088751 5.900592 7.096761 43 H 2.770967 3.487035 5.207047 5.385736 6.700922 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429391 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715444 2.449508 1.429646 2.451193 3.715252 32 H 12.487652 13.739069 13.958965 12.959271 11.629412 33 H 9.508072 10.859749 11.418573 10.730023 9.361354 34 H 8.930954 10.212588 10.597716 9.780857 8.437149 35 H 11.152717 12.179214 12.099248 10.973475 9.829120 36 H 6.252517 7.325333 7.314226 6.223278 4.923517 37 H 2.884883 4.218197 5.267028 5.308194 4.319895 38 H 1.084429 2.128854 3.384390 3.876452 3.408924 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300865 9.451853 9.560775 8.541518 7.253624 43 H 7.710179 8.960861 9.317936 8.508389 7.182892 31 32 33 34 35 31 C 0.000000 32 H 15.319620 0.000000 33 H 12.837276 4.164441 0.000000 34 H 11.983989 5.223539 3.852227 0.000000 35 H 13.306240 6.127069 7.329620 4.260526 0.000000 36 H 8.631927 6.781927 5.425937 4.510734 5.821347 37 H 6.598473 10.681982 7.213066 6.970240 10.069085 38 H 4.576447 12.487306 9.236974 8.839161 11.425827 39 H 2.672267 14.623616 11.575988 11.020495 13.141408 40 H 2.674152 13.303251 11.360616 10.303528 11.100530 41 H 4.593663 10.882765 8.935317 7.895422 8.977387 42 H 10.884580 4.586778 3.829323 4.541462 6.136475 43 H 10.692772 5.131888 2.758351 4.519474 7.238476 36 37 38 39 40 36 H 0.000000 37 H 5.534170 0.000000 38 H 6.607786 2.211028 0.000000 39 H 8.326326 4.659038 2.450597 0.000000 40 H 6.547839 6.333913 4.960890 4.306018 0.000000 41 H 4.114872 4.805114 4.303109 4.959284 2.478255 42 H 2.668569 7.062666 8.474391 10.385439 8.879489 43 H 3.314977 6.034928 7.672936 9.783264 9.040157 41 42 43 41 H 0.000000 42 H 6.513410 0.000000 43 H 6.670161 1.782829 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): 0.3167433 0.0585089 0.0553883 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 2805.6449732237 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000105 0.000061 -0.000036 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2616 2483. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3196 995. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000234 0.000000197 0.000000278 2 9 -0.000001583 -0.000000541 0.000000631 3 9 -0.000000612 -0.000000241 -0.000000473 4 8 -0.000000505 -0.000000069 -0.000000032 5 1 -0.000000574 -0.000000173 0.000000266 6 7 -0.000001501 -0.000000487 -0.000000746 7 7 -0.000001150 -0.000000302 -0.000000809 8 7 -0.000001014 -0.000000376 -0.000000857 9 7 0.000000565 0.000000032 0.000000025 10 7 0.000002548 0.000000830 0.000000500 11 6 -0.000001603 -0.000000550 -0.000000773 12 6 -0.000001074 -0.000000385 -0.000000494 13 6 -0.000000649 -0.000000170 -0.000000489 14 6 -0.000000578 -0.000000345 -0.000000129 15 6 -0.000000635 -0.000000350 0.000000228 16 6 -0.000001012 -0.000000355 0.000000287 17 6 -0.000001270 -0.000000424 0.000000516 18 6 -0.000001434 -0.000000766 0.000000140 19 6 -0.000001008 0.000000421 0.000000042 20 6 -0.000000652 -0.000000511 -0.000000005 21 6 -0.000000164 0.000000054 -0.000000070 22 6 0.000000156 0.000000068 -0.000000064 23 6 0.000000736 0.000000189 0.000000148 24 6 0.000000826 0.000000376 0.000000227 25 6 0.000001159 0.000000375 0.000000201 26 6 0.000001461 0.000000526 0.000000448 27 6 0.000001790 0.000000748 0.000000457 28 6 0.000001887 0.000000627 0.000000392 29 6 0.000001578 0.000000401 0.000000408 30 6 0.000001205 0.000000392 0.000000223 31 6 0.000002293 0.000000669 0.000000281 32 1 -0.000001805 -0.000000592 -0.000000939 33 1 -0.000000974 -0.000000313 -0.000000550 34 1 -0.000001083 -0.000000348 0.000000360 35 1 -0.000001526 -0.000000412 0.000000451 36 1 -0.000000061 -0.000000128 -0.000000211 37 1 0.000000827 0.000000287 0.000000390 38 1 0.000001379 0.000000469 0.000000502 39 1 0.000002042 0.000000660 0.000000566 40 1 0.000001657 0.000000508 0.000000176 41 1 0.000001023 0.000000336 0.000000092 42 1 -0.000000540 -0.000000189 -0.000000818 43 1 -0.000000359 -0.000000142 -0.000000778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002548 RMS 0.000000799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000068 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 25 38 DE= 4.50D-11 DEPred=-1.98D-11 R=-2.28D+00 Trust test=-2.28D+00 RLast= 2.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00072 0.00257 0.00422 0.00516 0.00688 Eigenvalues --- 0.01154 0.01501 0.01543 0.01715 0.01796 Eigenvalues --- 0.01828 0.01859 0.01911 0.02054 0.02075 Eigenvalues --- 0.02080 0.02120 0.02138 0.02143 0.02178 Eigenvalues --- 0.02179 0.02184 0.02210 0.02216 0.02239 Eigenvalues --- 0.02330 0.02367 0.02407 0.02465 0.02505 Eigenvalues --- 0.02535 0.03605 0.04814 0.04996 0.05506 Eigenvalues --- 0.05719 0.06221 0.06683 0.07098 0.07401 Eigenvalues --- 0.07669 0.08491 0.09372 0.11343 0.12768 Eigenvalues --- 0.14891 0.15704 0.15822 0.15885 0.15982 Eigenvalues --- 0.15999 0.16007 0.16008 0.16031 0.16092 Eigenvalues --- 0.16166 0.16231 0.18853 0.21836 0.22054 Eigenvalues --- 0.22614 0.23002 0.23206 0.23708 0.23772 Eigenvalues --- 0.23848 0.23956 0.24227 0.24828 0.25014 Eigenvalues --- 0.25055 0.25181 0.25505 0.25872 0.26370 Eigenvalues --- 0.27602 0.28400 0.32173 0.32984 0.34361 Eigenvalues --- 0.34454 0.34846 0.34979 0.35252 0.35327 Eigenvalues --- 0.35368 0.35397 0.35446 0.35532 0.35812 Eigenvalues --- 0.35847 0.35913 0.36315 0.37294 0.39932 Eigenvalues --- 0.40659 0.40734 0.41348 0.41938 0.42496 Eigenvalues --- 0.43205 0.44295 0.45301 0.45872 0.45937 Eigenvalues --- 0.46623 0.46661 0.46826 0.47467 0.48613 Eigenvalues --- 0.49243 0.50721 0.51696 0.52407 0.52569 Eigenvalues --- 0.53524 0.54339 0.54517 0.56297 0.57395 Eigenvalues --- 0.59895 0.65396 1.26997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.40484659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50086 0.49914 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 -0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 -0.00000 0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 -0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 0.00000 0.00000 -0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 -0.00000 -0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 -0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 -0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 -0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 0.00000 -0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 -0.00000 -0.00000 0.00000 -0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 -0.00000 -0.00000 0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 0.00000 2.64883 R38 2.61844 -0.00000 -0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 -0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 -0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 -0.00000 0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 -0.00000 0.00000 0.00000 2.61637 R45 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 -0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 -0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 -0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 -0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 -0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 -0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 -0.00000 -0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 -0.00000 -0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 -0.00000 -0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 -0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 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0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 -0.00000 0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 0.00000 2.09497 A64 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 -0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 0.00000 -0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 -0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 -0.00000 -0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 -0.00000 0.00000 -0.00000 3.14181 A74 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 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0.00000 0.00000 0.00000 0.07048 D59 3.13790 -0.00000 -0.00000 -0.00000 -0.00000 3.13790 D60 -0.05412 0.00000 -0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 -0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 -0.00000 -0.00000 -0.00000 -3.13903 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 0.00000 -0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 -0.00000 -0.00000 -0.00000 3.05061 D69 3.06274 0.00000 -0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 -0.00000 -0.00000 -0.00000 -0.00000 -0.04073 D71 0.08283 0.00000 0.00001 0.00000 0.00001 0.08284 D72 -3.11798 0.00000 0.00001 0.00000 0.00001 -3.11797 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 0.00000 0.00000 0.00000 0.00001 0.01649 D75 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 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0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 -0.00000 0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13931 D98 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 -0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 0.00000 -0.00000 0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 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 0.000044 0.000004 NO Predicted change in Energy=-1.653368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200615 5.357082 7.722676 2 9 0 -0.350314 7.417693 1.470728 3 9 0 2.953039 10.149580 4.813956 4 8 0 2.730497 5.925539 5.047782 5 1 0 1.785844 5.732440 4.980415 6 7 0 5.157763 6.088605 1.631138 7 7 0 4.905919 8.150327 2.525110 8 7 0 4.746078 7.199303 3.470554 9 7 0 1.883071 7.727621 8.746274 10 7 0 -0.105850 9.147185 15.942170 11 6 0 5.151234 7.434018 1.443941 12 6 0 4.894553 5.980218 2.920187 13 6 0 4.414727 7.548945 4.827996 14 6 0 2.915045 7.316999 5.135230 15 6 0 2.014598 8.094485 4.123511 16 6 0 1.193862 7.391068 3.236677 17 6 0 0.433612 8.105374 2.323370 18 6 0 0.416650 9.500936 2.307397 19 6 0 1.256369 10.198361 3.160830 20 6 0 2.045566 9.486278 4.024503 21 6 0 2.563420 7.842091 6.471007 22 6 0 2.206534 7.121619 7.593469 23 6 0 1.769011 5.504592 9.340599 24 6 0 1.643024 6.851167 9.725541 25 6 0 1.270525 7.320971 11.068316 26 6 0 1.069494 6.427819 12.128656 27 6 0 0.715427 6.893327 13.384791 28 6 0 0.558105 8.269103 13.595895 29 6 0 0.758837 9.171601 12.542461 30 6 0 1.112151 8.695742 11.291209 31 6 0 0.191993 8.753355 14.890248 32 1 0 5.338814 7.900866 0.486277 33 1 0 4.803941 5.067554 3.491077 34 1 0 1.168695 6.308321 3.199103 35 1 0 -0.299739 9.996186 1.651385 36 1 0 2.577573 8.920125 6.596196 37 1 0 1.618259 4.621559 9.947178 38 1 0 1.190785 5.359531 11.987106 39 1 0 0.561518 6.197751 14.202243 40 1 0 0.636656 10.236129 12.709710 41 1 0 1.268816 9.385402 10.469535 42 1 0 4.668678 8.597129 4.970100 43 1 0 4.999609 6.932003 5.514449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059760 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440850 4.571781 0.966537 0.000000 6 N 6.810777 5.668431 5.610941 4.194242 4.765956 7 N 6.491192 5.410772 3.612419 4.005747 4.648608 8 N 5.287125 5.479070 3.704572 2.858791 3.632402 9 N 2.601546 7.616931 4.740659 4.200533 4.262851 10 N 9.340490 14.576472 11.584418 11.709464 11.636111 11 C 7.241707 5.501637 4.854209 4.595992 5.169899 12 C 5.541615 5.628135 4.973874 3.035257 3.737646 13 C 4.252731 5.830445 2.983293 2.349550 3.199054 14 C 3.323637 4.909306 2.850996 1.406366 1.951894 15 C 4.525701 3.617749 2.362373 2.463963 2.523067 16 C 5.027408 2.346010 3.632067 2.790900 2.478328 17 C 6.310936 1.347013 4.090148 4.177293 3.810411 18 C 7.048354 2.372372 3.624479 5.064292 4.818846 19 C 6.718632 3.629048 2.369366 4.898025 4.851359 20 C 5.545339 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802822 2.867426 2.393043 2.697613 22 C 1.769270 6.641768 4.177501 2.861060 2.989122 23 C 1.680987 8.371760 6.593052 4.419268 4.366166 24 C 2.560208 8.510951 6.059648 4.890891 4.877312 25 C 3.989390 9.733970 7.067454 6.350243 6.312807 26 C 4.673175 10.797552 8.420456 7.290404 7.217621 27 C 6.051890 11.973122 9.437653 8.631502 8.551432 28 C 6.758136 12.188921 9.294856 9.125887 9.064684 29 C 6.313446 11.264532 8.093254 8.402058 8.370610 30 C 5.006579 10.010697 6.888927 7.019505 7.004366 31 C 8.181890 13.496726 10.540611 10.550578 10.481941 32 H 8.287617 5.793857 5.429313 5.613605 6.125597 33 H 4.976702 6.014259 5.568020 2.731051 3.430613 34 H 4.736288 2.554481 4.532870 2.450176 1.971189 35 H 8.039504 2.585308 4.539378 6.106390 5.797553 36 H 3.755839 6.090997 2.197479 3.374687 3.660453 37 H 2.414238 9.140232 7.660981 5.190522 5.092237 38 H 4.382366 10.826136 8.803647 7.130589 7.041795 39 H 6.736331 12.822292 10.463090 9.411840 9.314376 40 H 7.149935 11.628947 8.228977 9.037173 9.019194 41 H 4.963954 9.352646 5.950307 6.595648 6.613765 42 H 4.915883 6.231128 2.319030 3.301511 4.064145 43 H 3.897564 6.723783 3.877106 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929587 6.025707 0.000000 10 N 15.552047 14.357195 13.523189 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516782 12 C 1.320104 2.205808 1.345778 6.787174 14.304047 13 C 3.592297 2.430270 1.440379 4.668417 12.104332 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484970 3.304200 2.947657 4.639163 12.053431 16 C 4.470646 3.855149 3.565068 5.562728 12.891965 17 C 5.183063 4.477080 4.553499 6.595250 13.669239 18 C 5.880431 4.693088 5.039284 6.837703 13.649366 19 C 5.869490 4.232942 4.611761 6.139585 12.896638 20 C 5.192123 3.494933 3.581881 5.041271 12.115047 21 C 5.764518 4.599176 3.765620 2.377565 9.926288 22 C 6.732478 5.833796 4.842907 1.341949 8.896676 23 C 8.441593 7.955563 6.796499 2.303928 7.769448 24 C 8.857440 8.011273 6.991065 1.335947 6.853958 25 C 10.280548 9.321496 8.355852 2.435663 5.383672 26 C 11.270620 10.483953 9.437964 3.713744 4.829004 27 C 12.590881 11.707815 10.706626 4.855437 3.506360 28 C 13.002570 11.894531 11.009365 5.056437 2.591693 29 C 12.161923 10.889839 10.103838 4.214263 3.508034 30 C 10.792641 9.567373 8.752565 2.829888 4.828951 31 C 14.407074 13.246938 12.392101 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955430 16.434181 33 H 2.151071 3.232179 2.132633 6.574537 13.992111 34 H 4.291789 4.220675 3.696648 5.770256 13.117522 35 H 6.712222 5.591911 6.049148 7.761991 14.317295 36 H 6.271099 4.752633 4.175317 2.554846 9.726230 37 H 9.156245 8.851440 7.640332 3.340646 7.706736 38 H 11.113709 10.541353 9.410448 4.073094 5.627621 39 H 13.385442 12.611177 11.562127 5.818470 3.488823 40 H 12.664009 11.238472 10.558014 4.853348 3.490832 41 H 10.203433 8.824274 8.115178 2.468841 5.647671 42 H 4.204827 2.496776 2.051474 4.772331 11.978522 43 H 3.976989 3.229433 2.076833 4.559662 11.819903 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769915 2.560183 1.561687 0.000000 16 C 4.344714 3.973132 3.595997 2.563681 1.398169 17 C 4.845624 4.977196 4.736248 3.832180 2.395859 18 C 5.237746 5.729099 5.113542 4.359839 2.798180 19 C 5.075359 5.575574 4.446805 3.866744 2.434740 20 C 4.529486 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825361 5.510699 3.564627 2.565755 3.608867 23 C 8.804506 7.156599 5.616296 4.720523 5.829740 24 C 9.012888 7.592353 5.670553 4.786020 5.750361 25 C 10.377923 9.017938 6.991393 6.156783 7.027254 26 C 11.481993 9.981348 8.108461 7.287297 8.231242 27 C 12.749613 11.305166 9.345234 8.548279 9.428782 28 C 13.017841 11.747958 9.605635 8.834281 9.585298 29 C 12.061903 10.948846 8.689736 7.934472 8.579967 30 C 10.717967 9.578864 7.348148 6.561054 7.249263 31 C 14.392286 13.156243 10.978662 10.229297 10.939773 32 H 1.081783 3.132121 4.452899 5.275256 4.931265 33 H 3.148258 1.080315 2.845372 3.366181 4.164459 34 H 4.495376 3.750662 3.837860 2.795668 2.181848 35 H 6.026678 6.687192 6.189187 5.445186 3.883816 36 H 5.947939 5.246379 2.895134 2.195067 2.666982 37 H 9.627922 7.871382 6.526549 5.665854 6.792157 38 H 11.451942 9.813876 8.151086 7.331641 8.366288 39 H 13.614996 12.087485 10.224943 9.434115 10.358083 40 H 12.455954 11.492486 9.144189 8.431200 8.955902 41 H 10.017106 9.040680 6.715377 5.953417 6.518795 42 H 3.744261 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809013 2.399763 1.385596 0.000000 20 C 2.394990 2.720136 2.366862 1.369608 0.000000 21 C 3.541187 4.669935 4.969511 4.268216 2.992809 22 C 4.481043 5.646677 6.066909 5.478818 4.284279 23 C 6.414627 7.601898 8.201559 7.777134 6.647645 24 C 6.526760 7.604462 7.972084 7.378932 6.293463 25 C 7.832328 8.819852 9.068355 8.414744 7.409761 26 C 8.944864 9.968057 10.311517 9.730047 8.716891 27 C 10.171571 11.131195 11.384092 10.758496 9.803451 28 C 10.415783 11.274401 11.356391 10.634858 9.762459 29 C 9.484575 10.279709 10.246077 9.450755 8.620342 30 C 8.159922 9.012829 9.046598 8.269325 7.368937 31 C 11.775622 12.585892 12.607041 11.865926 11.047051 32 H 5.000523 5.241922 5.486747 5.394263 5.087047 33 H 4.300710 5.449006 6.348566 6.246560 5.236248 34 H 1.083690 2.129942 3.399043 3.891216 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941959 4.849477 4.837430 3.896307 2.686478 37 H 7.271940 8.465388 9.144312 8.791258 7.676338 38 H 8.983159 10.074758 10.556860 10.065870 9.009092 39 H 11.048416 12.031750 12.345824 11.764374 10.798296 40 H 9.906725 10.604593 10.430582 9.569043 8.830636 41 H 7.503148 8.288307 8.207316 7.353790 6.492454 42 H 4.066164 5.018245 5.097704 4.181059 2.926679 43 H 4.459002 5.692813 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420468 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165191 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621182 5.691925 4.221625 32 H 6.597217 7.805805 9.843000 10.006234 11.351952 33 H 4.647363 5.272128 6.604446 7.213960 8.658954 34 H 3.873379 4.587921 6.222888 6.566130 7.934756 35 H 6.005544 7.060659 9.142108 8.880172 9.914691 36 H 1.085371 2.089700 4.455489 3.866105 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943585 38 H 6.202788 4.841564 2.712819 2.746667 2.167436 39 H 8.153739 6.872809 5.057083 4.651609 3.403793 40 H 6.954513 6.191980 5.917818 4.623419 3.405013 41 H 4.477279 3.778331 4.072515 2.667565 2.149516 42 H 2.693495 3.888618 6.088769 5.900608 7.096778 43 H 2.770972 3.487055 5.207080 5.385767 6.700956 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715444 2.449508 1.429646 2.451193 3.715252 32 H 12.487672 13.739087 13.958971 12.959264 11.629405 33 H 9.508111 10.859787 11.418599 10.730034 9.361363 34 H 8.930903 10.212537 10.597678 9.780833 8.437129 35 H 11.152634 12.179126 12.099175 10.973425 9.829079 36 H 6.252520 7.325334 7.314224 6.223272 4.923511 37 H 2.884885 4.218201 5.267033 5.308200 4.319899 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300900 9.451886 9.560792 8.541517 7.253621 43 H 7.710236 8.960915 9.317970 8.508402 7.182900 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837301 4.164441 0.000000 34 H 11.983948 5.223554 3.852242 0.000000 35 H 13.306161 6.127081 7.329627 4.260525 0.000000 36 H 8.631924 6.781921 5.425936 4.510731 5.821339 37 H 6.598478 10.681996 7.213094 6.970208 10.069037 38 H 4.576446 12.487338 9.237027 8.839100 11.425732 39 H 2.672267 14.623641 11.576035 11.020435 13.141305 40 H 2.674152 13.303235 11.360618 10.303513 11.100494 41 H 4.593663 10.882747 8.935312 7.895419 8.977371 42 H 10.884597 4.586778 3.829322 4.541470 6.136481 43 H 10.692806 5.131888 2.758350 4.519482 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607792 2.211028 0.000000 39 H 8.326328 4.659041 2.450596 0.000000 40 H 6.547830 6.333918 4.960889 4.306018 0.000000 41 H 4.114861 4.805119 4.303109 4.959284 2.478255 42 H 2.668564 7.062685 8.474441 10.385482 8.879475 43 H 3.314976 6.034962 7.673011 9.783330 9.040154 41 42 43 41 H 0.000000 42 H 6.513387 0.000000 43 H 6.670147 1.782829 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): 0.3167423 0.0585090 0.0553885 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 2805.6455789954 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000054 -0.000031 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2078 1784. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2168. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2449 2226. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000200 0.000000095 0.000000278 2 9 -0.000001537 -0.000000497 0.000000706 3 9 -0.000000573 -0.000000174 -0.000000434 4 8 -0.000000536 -0.000000170 -0.000000013 5 1 -0.000000539 -0.000000177 0.000000279 6 7 -0.000001497 -0.000000504 -0.000000718 7 7 -0.000001224 -0.000000414 -0.000000798 8 7 -0.000000970 -0.000000346 -0.000000718 9 7 0.000000525 0.000000092 0.000000049 10 7 0.000002541 0.000000836 0.000000520 11 6 -0.000001534 -0.000000499 -0.000000833 12 6 -0.000001128 -0.000000346 -0.000000591 13 6 -0.000000579 -0.000000196 -0.000000606 14 6 -0.000000550 -0.000000139 -0.000000150 15 6 -0.000000735 -0.000000356 0.000000030 16 6 -0.000001022 -0.000000294 0.000000282 17 6 -0.000001305 -0.000000477 0.000000460 18 6 -0.000001407 -0.000000624 0.000000201 19 6 -0.000001007 0.000000138 0.000000046 20 6 -0.000000735 -0.000000453 -0.000000077 21 6 -0.000000150 -0.000000061 -0.000000036 22 6 0.000000212 0.000000114 -0.000000018 23 6 0.000000686 0.000000222 0.000000230 24 6 0.000000795 0.000000299 0.000000159 25 6 0.000001181 0.000000358 0.000000258 26 6 0.000001465 0.000000476 0.000000435 27 6 0.000001807 0.000000690 0.000000488 28 6 0.000001868 0.000000633 0.000000438 29 6 0.000001573 0.000000458 0.000000333 30 6 0.000001224 0.000000436 0.000000218 31 6 0.000002295 0.000000673 0.000000288 32 1 -0.000001803 -0.000000593 -0.000000929 33 1 -0.000000969 -0.000000313 -0.000000523 34 1 -0.000001050 -0.000000325 0.000000396 35 1 -0.000001479 -0.000000442 0.000000456 36 1 -0.000000081 -0.000000074 -0.000000245 37 1 0.000000855 0.000000301 0.000000413 38 1 0.000001418 0.000000460 0.000000471 39 1 0.000002050 0.000000666 0.000000556 40 1 0.000001647 0.000000517 0.000000172 41 1 0.000001010 0.000000326 0.000000084 42 1 -0.000000548 -0.000000193 -0.000000803 43 1 -0.000000391 -0.000000125 -0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002541 RMS 0.000000795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000037 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 25 39 DE= -5.00D-12 DEPred=-1.65D-11 R= 3.03D-01 Trust test= 3.03D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00068 0.00246 0.00430 0.00519 0.00702 Eigenvalues --- 0.01159 0.01499 0.01544 0.01715 0.01796 Eigenvalues --- 0.01828 0.01856 0.01908 0.02052 0.02075 Eigenvalues --- 0.02080 0.02120 0.02138 0.02143 0.02178 Eigenvalues --- 0.02179 0.02184 0.02210 0.02216 0.02239 Eigenvalues --- 0.02329 0.02371 0.02404 0.02466 0.02505 Eigenvalues --- 0.02533 0.03604 0.04813 0.04996 0.05506 Eigenvalues --- 0.05782 0.06241 0.06691 0.07103 0.07401 Eigenvalues --- 0.07674 0.08491 0.09369 0.11347 0.12787 Eigenvalues --- 0.14969 0.15701 0.15818 0.15892 0.15985 Eigenvalues --- 0.16000 0.16007 0.16010 0.16028 0.16096 Eigenvalues --- 0.16171 0.16236 0.18883 0.21820 0.22055 Eigenvalues --- 0.22627 0.23002 0.23209 0.23713 0.23783 Eigenvalues --- 0.23851 0.23962 0.24233 0.24831 0.25017 Eigenvalues --- 0.25057 0.25181 0.25506 0.25871 0.26370 Eigenvalues --- 0.27600 0.28412 0.32169 0.33029 0.34358 Eigenvalues --- 0.34455 0.34856 0.34979 0.35251 0.35327 Eigenvalues --- 0.35368 0.35397 0.35447 0.35532 0.35812 Eigenvalues --- 0.35847 0.35918 0.36313 0.37322 0.39938 Eigenvalues --- 0.40659 0.40737 0.41342 0.41951 0.42497 Eigenvalues --- 0.43187 0.44328 0.45294 0.45875 0.45948 Eigenvalues --- 0.46616 0.46663 0.46828 0.47460 0.48620 Eigenvalues --- 0.49256 0.50774 0.51682 0.52415 0.52528 Eigenvalues --- 0.53527 0.54344 0.54504 0.56327 0.57402 Eigenvalues --- 0.59900 0.65442 1.27004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-9.23058433D-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= 6.82070115D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 -0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07051 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86444 0.00000 0.00000 0.00000 0.00000 -2.86444 D6 -0.76030 -0.00000 0.00000 0.00000 0.00000 -0.76030 D7 1.31301 0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31345 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11925 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04185 D40 -3.12761 -0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 -0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17957 -0.00000 0.00000 -0.00000 -0.00000 -2.17957 D44 1.01785 -0.00000 0.00000 -0.00000 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-3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06273 D70 -0.04073 -0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 -0.00000 -0.00000 0.08284 D72 -3.11797 -0.00000 0.00000 -0.00000 -0.00000 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 -0.00000 -0.00000 0.01649 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09275 0.00000 0.00000 -0.00000 -0.00000 -3.09276 D80 0.04964 -0.00000 0.00000 -0.00000 -0.00000 0.04964 D81 0.05913 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-0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.714286D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200615 5.357083 7.722676 2 9 0 -0.350312 7.417691 1.470726 3 9 0 2.953036 10.149580 4.813957 4 8 0 2.730496 5.925539 5.047782 5 1 0 1.785844 5.732440 4.980414 6 7 0 5.157763 6.088606 1.631139 7 7 0 4.905920 8.150328 2.525112 8 7 0 4.746077 7.199304 3.470555 9 7 0 1.883070 7.727621 8.746274 10 7 0 -0.105847 9.147185 15.942171 11 6 0 5.151235 7.434019 1.443942 12 6 0 4.894552 5.980218 2.920188 13 6 0 4.414726 7.548945 4.827997 14 6 0 2.915044 7.316999 5.135230 15 6 0 2.014597 8.094484 4.123510 16 6 0 1.193862 7.391066 3.236676 17 6 0 0.433613 8.105373 2.323369 18 6 0 0.416651 9.500934 2.307395 19 6 0 1.256368 10.198361 3.160828 20 6 0 2.045565 9.486277 4.024502 21 6 0 2.563418 7.842091 6.471007 22 6 0 2.206533 7.121619 7.593469 23 6 0 1.769011 5.504593 9.340599 24 6 0 1.643024 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068316 26 6 0 1.069492 6.427819 12.128655 27 6 0 0.715425 6.893327 13.384790 28 6 0 0.558106 8.269103 13.595896 29 6 0 0.758840 9.171601 12.542462 30 6 0 1.112154 8.695742 11.291210 31 6 0 0.191995 8.753354 14.890249 32 1 0 5.338817 7.900868 0.486279 33 1 0 4.803938 5.067555 3.491077 34 1 0 1.168696 6.308320 3.199102 35 1 0 -0.299738 9.996183 1.651381 36 1 0 2.577571 8.920125 6.596196 37 1 0 1.618261 4.621559 9.947178 38 1 0 1.190780 5.359531 11.987105 39 1 0 0.561514 6.197751 14.202242 40 1 0 0.636661 10.236129 12.709712 41 1 0 1.268821 9.385403 10.469537 42 1 0 4.668676 8.597130 4.970101 43 1 0 4.999608 6.932004 5.514450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059761 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785493 4.951084 4.236357 0.000000 5 H 2.798737 4.440850 4.571780 0.966537 0.000000 6 N 6.810777 5.668429 5.610941 4.194242 4.765956 7 N 6.491192 5.410773 3.612420 4.005748 4.648609 8 N 5.287125 5.479069 3.704572 2.858792 3.632402 9 N 2.601546 7.616933 4.740658 4.200532 4.262852 10 N 9.340489 14.576476 11.584417 11.709464 11.636112 11 C 7.241707 5.501637 4.854210 4.595993 5.169900 12 C 5.541614 5.628132 4.973874 3.035257 3.737645 13 C 4.252731 5.830445 2.983293 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525701 3.617749 2.362372 2.463963 2.523067 16 C 5.027409 2.346010 3.632067 2.790900 2.478328 17 C 6.310936 1.347013 4.090148 4.177293 3.810411 18 C 7.048355 2.372372 3.624479 5.064292 4.818846 19 C 6.718633 3.629048 2.369366 4.898025 4.851360 20 C 5.545339 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802823 2.867425 2.393043 2.697613 22 C 1.769270 6.641769 4.177500 2.861060 2.989122 23 C 1.680986 8.371761 6.593050 4.419267 4.366166 24 C 2.560208 8.510952 6.059646 4.890890 4.877313 25 C 3.989390 9.733972 7.067453 6.350242 6.312808 26 C 4.673175 10.797553 8.420455 7.290403 7.217622 27 C 6.051890 11.973124 9.437652 8.631502 8.551432 28 C 6.758136 12.188924 9.294855 9.125887 9.064685 29 C 6.313446 11.264536 8.093252 8.402057 8.370612 30 C 5.006579 10.010701 6.888926 7.019505 7.004368 31 C 8.181889 13.496729 10.540610 10.550577 10.481942 32 H 8.287618 5.793857 5.429315 5.613607 6.125598 33 H 4.976701 6.014254 5.568019 2.731050 3.430611 34 H 4.736289 2.554481 4.532870 2.450176 1.971189 35 H 8.039505 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197478 3.374687 3.660453 37 H 2.414237 9.140234 7.660979 5.190521 5.092238 38 H 4.382365 10.826136 8.803645 7.130588 7.041795 39 H 6.736330 12.822293 10.463089 9.411839 9.314376 40 H 7.149935 11.628952 8.228975 9.037173 9.019195 41 H 4.963955 9.352651 5.950305 6.595648 6.613767 42 H 4.915883 6.231127 2.319030 3.301511 4.064145 43 H 3.897564 6.723782 3.877105 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929586 6.025707 0.000000 10 N 15.552046 14.357194 13.523188 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516781 12 C 1.320105 2.205808 1.345778 6.787173 14.304045 13 C 3.592297 2.430270 1.440379 4.668416 12.104331 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484969 3.304201 2.947657 4.639163 12.053431 16 C 4.470644 3.855149 3.565067 5.562729 12.891967 17 C 5.183061 4.477081 4.553498 6.595251 13.669242 18 C 5.880429 4.693088 5.039283 6.837704 13.649369 19 C 5.869490 4.232942 4.611761 6.139586 12.896640 20 C 5.192122 3.494934 3.581881 5.041271 12.115048 21 C 5.764518 4.599176 3.765620 2.377565 9.926288 22 C 6.732478 5.833796 4.842906 1.341949 8.896676 23 C 8.441593 7.955563 6.796498 2.303928 7.769448 24 C 8.857440 8.011272 6.991065 1.335947 6.853958 25 C 10.280548 9.321495 8.355851 2.435663 5.383671 26 C 11.270620 10.483953 9.437964 3.713744 4.829004 27 C 12.590880 11.707814 10.706626 4.855437 3.506360 28 C 13.002569 11.894530 11.009364 5.056437 2.591693 29 C 12.161923 10.889838 10.103837 4.214263 3.508034 30 C 10.792640 9.567373 8.752564 2.829888 4.828951 31 C 14.407073 13.246937 12.392100 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955430 16.434180 33 H 2.151071 3.232179 2.132633 6.574536 13.992109 34 H 4.291787 4.220675 3.696647 5.770257 13.117524 35 H 6.712219 5.591911 6.049147 7.761993 14.317300 36 H 6.271099 4.752633 4.175317 2.554846 9.726230 37 H 9.156245 8.851440 7.640331 3.340645 7.706735 38 H 11.113709 10.541353 9.410447 4.073094 5.627621 39 H 13.385442 12.611177 11.562127 5.818470 3.488823 40 H 12.664008 11.238471 10.558012 4.853348 3.490832 41 H 10.203432 8.824273 8.115176 2.468841 5.647671 42 H 4.204827 2.496776 2.051474 4.772330 11.978521 43 H 3.976989 3.229433 2.076833 4.559661 11.819901 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317390 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560182 1.561687 0.000000 16 C 4.344714 3.973130 3.595997 2.563681 1.398169 17 C 4.845624 4.977193 4.736247 3.832179 2.395859 18 C 5.237746 5.729097 5.113541 4.359839 2.798180 19 C 5.075359 5.575573 4.446805 3.866744 2.434741 20 C 4.529486 4.650665 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825361 5.510698 3.564627 2.565755 3.608867 23 C 8.804505 7.156599 5.616294 4.720523 5.829740 24 C 9.012887 7.592352 5.670552 4.786020 5.750361 25 C 10.377922 9.017937 6.991392 6.156783 7.027254 26 C 11.481993 9.981347 8.108460 7.287297 8.231242 27 C 12.749612 11.305166 9.345233 8.548278 9.428782 28 C 13.017840 11.747957 9.605633 8.834281 9.585298 29 C 12.061902 10.948845 8.689735 7.934472 8.579969 30 C 10.717967 9.578863 7.348146 6.561054 7.249265 31 C 14.392285 13.156241 10.978660 10.229296 10.939774 32 H 1.081783 3.132121 4.452899 5.275256 4.931265 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495376 3.750660 3.837859 2.795668 2.181848 35 H 6.026676 6.687189 6.189187 5.445186 3.883816 36 H 5.947939 5.246378 2.895134 2.195067 2.666982 37 H 9.627921 7.871381 6.526548 5.665853 6.792158 38 H 11.451942 9.813876 8.151085 7.331641 8.366288 39 H 13.614996 12.087484 10.224942 9.434115 10.358083 40 H 12.455953 11.492484 9.144188 8.431199 8.955904 41 H 10.017105 9.040679 6.715376 5.953417 6.518797 42 H 3.744261 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541187 4.669935 4.969511 4.268217 2.992810 22 C 4.481043 5.646678 6.066910 5.478819 4.284279 23 C 6.414628 7.601899 8.201560 7.777135 6.647645 24 C 6.526761 7.604463 7.972085 7.378933 6.293464 25 C 7.832329 8.819854 9.068357 8.414746 7.409761 26 C 8.944865 9.968058 10.311518 9.730048 8.716891 27 C 10.171572 11.131196 11.384093 10.758498 9.803451 28 C 10.415784 11.274403 11.356393 10.634860 9.762460 29 C 9.484577 10.279713 10.246080 9.450758 8.620344 30 C 8.159925 9.012832 9.046602 8.269327 7.368938 31 C 11.775624 12.585895 12.607044 11.865928 11.047052 32 H 5.000523 5.241922 5.486747 5.394263 5.087048 33 H 4.300707 5.449002 6.348563 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837430 3.896308 2.686479 37 H 7.271941 8.465390 9.144313 8.791259 7.676338 38 H 8.983159 10.074758 10.556860 10.065870 9.009092 39 H 11.048416 12.031750 12.345825 11.764375 10.798296 40 H 9.906728 10.604597 10.430586 9.569046 8.830638 41 H 7.503151 8.288311 8.207320 7.353794 6.492456 42 H 4.066163 5.018244 5.097704 4.181058 2.926679 43 H 4.459002 5.692812 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020046 4.726747 3.019094 2.506616 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743638 6.621182 5.691925 4.221625 32 H 6.597217 7.805805 9.842999 10.006234 11.351952 33 H 4.647362 5.272127 6.604445 7.213959 8.658952 34 H 3.873380 4.587921 6.222889 6.566131 7.934757 35 H 6.005545 7.060660 9.142110 8.880175 9.914694 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943585 38 H 6.202787 4.841564 2.712819 2.746667 2.167436 39 H 8.153739 6.872809 5.057083 4.651609 3.403793 40 H 6.954513 6.191980 5.917818 4.623419 3.405013 41 H 4.477279 3.778331 4.072515 2.667565 2.149516 42 H 2.693495 3.888617 6.088768 5.900607 7.096777 43 H 2.770972 3.487054 5.207079 5.385766 6.700954 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487672 13.739086 13.958970 12.959264 11.629404 33 H 9.508111 10.859786 11.418597 10.730033 9.361362 34 H 8.930904 10.212538 10.597679 9.780835 8.437132 35 H 11.152636 12.179128 12.099179 10.973430 9.829084 36 H 6.252519 7.325334 7.314224 6.223272 4.923510 37 H 2.884885 4.218200 5.267033 5.308200 4.319899 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300900 9.451885 9.560791 8.541516 7.253619 43 H 7.710235 8.960914 9.317968 8.508400 7.182898 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837300 4.164441 0.000000 34 H 11.983950 5.223555 3.852238 0.000000 35 H 13.306166 6.127080 7.329623 4.260525 0.000000 36 H 8.631924 6.781921 5.425935 4.510731 5.821340 37 H 6.598478 10.681996 7.213093 6.970209 10.069039 38 H 4.576446 12.487338 9.237026 8.839100 11.425733 39 H 2.672267 14.623641 11.576034 11.020435 13.141307 40 H 2.674152 13.303234 11.360616 10.303516 11.100500 41 H 4.593662 10.882746 8.935311 7.895422 8.977377 42 H 10.884595 4.586778 3.829323 4.541470 6.136480 43 H 10.692805 5.131888 2.758351 4.519481 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607792 2.211027 0.000000 39 H 8.326328 4.659040 2.450596 0.000000 40 H 6.547830 6.333918 4.960889 4.306018 0.000000 41 H 4.114861 4.805119 4.303109 4.959284 2.478255 42 H 2.668563 7.062683 8.474441 10.385482 8.879473 43 H 3.314976 6.034960 7.673011 9.783329 9.040152 41 42 43 41 H 0.000000 42 H 6.513385 0.000000 43 H 6.670144 1.782829 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): 0.3167424 0.0585090 0.0553885 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 2805.6456224686 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 767 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2587 1220. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 2 cycles NFock= 2 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 0.000000213 0.000000050 0.000000226 2 9 -0.000001495 -0.000000444 0.000000766 3 9 -0.000000580 -0.000000178 -0.000000475 4 8 -0.000000506 -0.000000198 -0.000000014 5 1 -0.000000573 -0.000000175 0.000000281 6 7 -0.000001491 -0.000000487 -0.000000715 7 7 -0.000001240 -0.000000432 -0.000000793 8 7 -0.000000977 -0.000000317 -0.000000690 9 7 0.000000529 0.000000181 0.000000041 10 7 0.000002536 0.000000835 0.000000505 11 6 -0.000001544 -0.000000506 -0.000000848 12 6 -0.000001117 -0.000000344 -0.000000593 13 6 -0.000000567 -0.000000206 -0.000000656 14 6 -0.000000485 -0.000000123 -0.000000240 15 6 -0.000000802 -0.000000373 -0.000000007 16 6 -0.000001069 -0.000000269 0.000000258 17 6 -0.000001275 -0.000000468 0.000000448 18 6 -0.000001336 -0.000000524 0.000000274 19 6 -0.000001082 -0.000000181 -0.000000025 20 6 -0.000000735 -0.000000291 -0.000000057 21 6 -0.000000117 -0.000000041 -0.000000160 22 6 0.000000164 0.000000073 0.000000098 23 6 0.000000676 0.000000234 0.000000301 24 6 0.000000805 0.000000175 0.000000181 25 6 0.000001178 0.000000370 0.000000239 26 6 0.000001449 0.000000443 0.000000498 27 6 0.000001807 0.000000727 0.000000486 28 6 0.000001863 0.000000636 0.000000457 29 6 0.000001565 0.000000427 0.000000365 30 6 0.000001221 0.000000483 0.000000225 31 6 0.000002304 0.000000664 0.000000273 32 1 -0.000001809 -0.000000595 -0.000000926 33 1 -0.000000965 -0.000000329 -0.000000515 34 1 -0.000001042 -0.000000325 0.000000399 35 1 -0.000001464 -0.000000450 0.000000494 36 1 -0.000000081 -0.000000004 -0.000000232 37 1 0.000000844 0.000000304 0.000000407 38 1 0.000001427 0.000000461 0.000000466 39 1 0.000002056 0.000000663 0.000000549 40 1 0.000001644 0.000000521 0.000000162 41 1 0.000001010 0.000000327 0.000000068 42 1 -0.000000545 -0.000000178 -0.000000791 43 1 -0.000000392 -0.000000138 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002536 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000026 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 25 40 Trust test= 0.00D+00 RLast= 8.22D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00069 0.00251 0.00436 0.00517 0.00688 Eigenvalues --- 0.01152 0.01500 0.01545 0.01715 0.01796 Eigenvalues --- 0.01829 0.01851 0.01911 0.02054 0.02075 Eigenvalues --- 0.02080 0.02120 0.02138 0.02143 0.02177 Eigenvalues --- 0.02179 0.02184 0.02210 0.02216 0.02237 Eigenvalues --- 0.02331 0.02372 0.02406 0.02466 0.02505 Eigenvalues --- 0.02533 0.03608 0.04814 0.04997 0.05507 Eigenvalues --- 0.05775 0.06222 0.06686 0.07106 0.07400 Eigenvalues --- 0.07686 0.08491 0.09360 0.11298 0.12790 Eigenvalues --- 0.14926 0.15703 0.15809 0.15890 0.15984 Eigenvalues --- 0.16002 0.16006 0.16011 0.16025 0.16099 Eigenvalues --- 0.16169 0.16242 0.18844 0.21838 0.22058 Eigenvalues --- 0.22622 0.23003 0.23213 0.23714 0.23781 Eigenvalues --- 0.23857 0.23961 0.24231 0.24839 0.25014 Eigenvalues --- 0.25061 0.25185 0.25519 0.25873 0.26377 Eigenvalues --- 0.27600 0.28409 0.32168 0.33002 0.34355 Eigenvalues --- 0.34439 0.34855 0.34976 0.35253 0.35327 Eigenvalues --- 0.35368 0.35392 0.35447 0.35533 0.35811 Eigenvalues --- 0.35843 0.35915 0.36301 0.37319 0.39909 Eigenvalues --- 0.40654 0.40720 0.41357 0.41985 0.42498 Eigenvalues --- 0.43175 0.44326 0.45252 0.45872 0.45944 Eigenvalues --- 0.46615 0.46665 0.46827 0.47473 0.48612 Eigenvalues --- 0.49274 0.50736 0.51698 0.52417 0.52531 Eigenvalues --- 0.53539 0.54339 0.54479 0.56332 0.57398 Eigenvalues --- 0.59895 0.65435 1.26981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.84246690D-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= 6.92559806D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 -0.00000 -0.00000 1.84575 A27 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 -0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 -0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06680 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 -0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 -0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 -0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 -0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86444 0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00000 0.00000 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 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-3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 -0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 0.00000 0.00000 0.00000 0.00000 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09276 -0.00000 0.00000 0.00001 0.00001 -3.09275 D80 0.04964 0.00000 0.00000 0.00001 0.00001 0.04965 D81 0.05913 0.00000 0.00000 0.00001 0.00001 0.05914 D82 -3.08166 0.00000 0.00000 0.00001 0.00001 -3.08165 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13514 -0.00000 0.00000 0.00000 0.00000 -3.13514 D87 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.310579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200619 5.357082 7.722676 2 9 0 -0.350329 7.417697 1.470750 3 9 0 2.953051 10.149578 4.813956 4 8 0 2.730506 5.925538 5.047782 5 1 0 1.785853 5.732439 4.980415 6 7 0 5.157760 6.088603 1.631131 7 7 0 4.905916 8.150325 2.525103 8 7 0 4.746081 7.199301 3.470548 9 7 0 1.883079 7.727620 8.746274 10 7 0 -0.105866 9.147187 15.942162 11 6 0 5.151228 7.434015 1.443933 12 6 0 4.894556 5.980216 2.920182 13 6 0 4.414735 7.548943 4.827991 14 6 0 2.915055 7.316998 5.135230 15 6 0 2.014602 8.094484 4.123516 16 6 0 1.193859 7.391068 3.236688 17 6 0 0.433604 8.105376 2.323387 18 6 0 0.416644 9.500938 2.307414 19 6 0 1.256370 10.198363 3.160841 20 6 0 2.045572 9.486277 4.024508 21 6 0 2.563432 7.842089 6.471008 22 6 0 2.206543 7.121618 7.593469 23 6 0 1.769012 5.504593 9.340598 24 6 0 1.643028 6.851168 9.725539 25 6 0 1.270525 7.320971 11.068314 26 6 0 1.069494 6.427820 12.128654 27 6 0 0.715422 6.893328 13.384787 28 6 0 0.558097 8.269104 13.595890 29 6 0 0.758829 9.171602 12.542456 30 6 0 1.112148 8.695743 11.291205 31 6 0 0.191980 8.753356 14.890241 32 1 0 5.338803 7.900864 0.486268 33 1 0 4.803948 5.067552 3.491072 34 1 0 1.168690 6.308322 3.199113 35 1 0 -0.299750 9.996189 1.651408 36 1 0 2.577589 8.920123 6.596197 37 1 0 1.618256 4.621560 9.947176 38 1 0 1.190786 5.359532 11.987105 39 1 0 0.561513 6.197753 14.202240 40 1 0 0.636645 10.236129 12.709704 41 1 0 1.268813 9.385403 10.469531 42 1 0 4.668686 8.597128 4.970094 43 1 0 4.999620 6.932001 5.514442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059749 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951085 4.236357 0.000000 5 H 2.798735 4.440847 4.571781 0.966537 0.000000 6 N 6.810780 5.668443 5.610939 4.194241 4.765953 7 N 6.491194 5.410777 3.612415 4.005746 4.648604 8 N 5.287129 5.479076 3.704569 2.858791 3.632400 9 N 2.601545 7.616916 4.740659 4.200533 4.262851 10 N 9.340489 14.576443 11.584418 11.709464 11.636108 11 C 7.241709 5.501646 4.854206 4.595991 5.169895 12 C 5.541619 5.628145 4.973872 3.035257 3.737644 13 C 4.252736 5.830449 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525696 3.617749 2.362373 2.463963 2.523066 16 C 5.027401 2.346010 3.632067 2.790900 2.478325 17 C 6.310926 1.347013 4.090148 4.177294 3.810408 18 C 7.048345 2.372372 3.624479 5.064292 4.818844 19 C 6.718627 3.629048 2.369366 4.898026 4.851359 20 C 5.545335 4.067068 1.373577 3.767637 3.882334 21 C 2.805988 5.802818 2.867426 2.393043 2.697614 22 C 1.769270 6.641758 4.177501 2.861060 2.989122 23 C 1.680986 8.371743 6.593052 4.419268 4.366164 24 C 2.560208 8.510933 6.059648 4.890891 4.877311 25 C 3.989390 9.733949 7.067454 6.350242 6.312805 26 C 4.673175 10.797531 8.420456 7.290404 7.217620 27 C 6.051890 11.973098 9.437653 8.631502 8.551430 28 C 6.758136 12.188895 9.294857 9.125887 9.064682 29 C 6.313446 11.264506 8.093254 8.402058 8.370608 30 C 5.006578 10.010674 6.888928 7.019505 7.004364 31 C 8.181889 13.496698 10.540611 10.550577 10.481938 32 H 8.287619 5.793865 5.429310 5.613603 6.125592 33 H 4.976708 6.014270 5.568018 2.731053 3.430614 34 H 4.736281 2.554480 4.532870 2.450177 1.971185 35 H 8.039494 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090993 2.197480 3.374687 3.660454 37 H 2.414237 9.140214 7.660981 5.190522 5.092235 38 H 4.382365 10.826117 8.803646 7.130589 7.041794 39 H 6.736330 12.822268 10.463090 9.411839 9.314375 40 H 7.149935 11.628919 8.228977 9.037173 9.019191 41 H 4.963955 9.352623 5.950307 6.595648 6.613764 42 H 4.915889 6.231130 2.319027 3.301511 4.064145 43 H 3.897573 6.723786 3.877103 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929588 6.025710 0.000000 10 N 15.552052 14.357199 13.523195 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516786 12 C 1.320105 2.205808 1.345778 6.787177 14.304052 13 C 3.592297 2.430270 1.440379 4.668421 12.104339 14 C 4.337902 3.386846 2.477433 3.777992 11.369491 15 C 4.484973 3.304200 2.947659 4.639157 12.053421 16 C 4.470653 3.855151 3.565073 5.562718 12.891948 17 C 5.183072 4.477084 4.553504 6.595237 13.669215 18 C 5.880439 4.693091 5.039289 6.837690 13.649341 19 C 5.869496 4.232944 4.611764 6.139576 12.896621 20 C 5.192125 3.494933 3.581882 5.041265 12.115038 21 C 5.764518 4.599175 3.765620 2.377565 9.926288 22 C 6.732480 5.833797 4.842909 1.341949 8.896676 23 C 8.441597 7.955566 6.796503 2.303928 7.769448 24 C 8.857443 8.011276 6.991069 1.335947 6.853957 25 C 10.280552 9.321499 8.355856 2.435663 5.383671 26 C 11.270624 10.483956 9.437969 3.713744 4.829004 27 C 12.590885 11.707819 10.706632 4.855437 3.506360 28 C 13.002575 11.894535 11.009370 5.056437 2.591692 29 C 12.161928 10.889844 10.103843 4.214263 3.508033 30 C 10.792645 9.567377 8.752570 2.829889 4.828950 31 C 14.407078 13.246943 12.392107 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955431 16.434184 33 H 2.151071 3.232179 2.132633 6.574541 13.992117 34 H 4.291797 4.220678 3.696654 5.770247 13.117505 35 H 6.712231 5.591915 6.049154 7.761976 14.317265 36 H 6.271098 4.752632 4.175316 2.554846 9.726230 37 H 9.156250 8.851444 7.640337 3.340645 7.706735 38 H 11.113713 10.541356 9.410452 4.073094 5.627621 39 H 13.385446 12.611181 11.562132 5.818470 3.488823 40 H 12.664013 11.238476 10.558020 4.853348 3.490832 41 H 10.203436 8.824277 8.115183 2.468842 5.647670 42 H 4.204827 2.496777 2.051474 4.772335 11.978530 43 H 3.976988 3.229434 2.076833 4.559668 11.819915 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317388 3.257584 1.548301 0.000000 15 C 4.177895 3.769917 2.560183 1.561687 0.000000 16 C 4.344719 3.973140 3.596000 2.563682 1.398170 17 C 4.845630 4.977204 4.736250 3.832179 2.395859 18 C 5.237752 5.729106 5.113543 4.359839 2.798180 19 C 5.075363 5.575579 4.446807 3.866745 2.434741 20 C 4.529486 4.650668 3.164140 2.587562 1.395654 21 C 5.668748 4.637789 2.492542 1.477722 2.423971 22 C 6.825362 5.510702 3.564631 2.565756 3.608862 23 C 8.804509 7.156604 5.616301 4.720523 5.829734 24 C 9.012890 7.592357 5.670559 4.786020 5.750354 25 C 10.377926 9.017942 6.991399 6.156783 7.027246 26 C 11.481996 9.981353 8.108467 7.287297 8.231235 27 C 12.749616 11.305172 9.345240 8.548279 9.428774 28 C 13.017845 11.747963 9.605641 8.834281 9.585289 29 C 12.061906 10.948851 8.689743 7.934473 8.579959 30 C 10.717971 9.578869 7.348154 6.561055 7.249255 31 C 14.392290 13.156248 10.978668 10.229296 10.939764 32 H 1.081783 3.132121 4.452899 5.275254 4.931265 33 H 3.148258 1.080315 2.845372 3.366182 4.164463 34 H 4.495381 3.750671 3.837864 2.795669 2.181849 35 H 6.026685 6.687200 6.189189 5.445186 3.883816 36 H 5.947938 5.246378 2.895133 2.195067 2.666981 37 H 9.627925 7.871388 6.526556 5.665854 6.792151 38 H 11.451945 9.813881 8.151091 7.331641 8.366282 39 H 13.615000 12.087490 10.224949 9.434115 10.358075 40 H 12.455958 11.492491 9.144196 8.431200 8.955894 41 H 10.017109 9.040685 6.715384 5.953417 6.518787 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765343 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541183 4.669931 4.969507 4.268214 2.992808 22 C 4.481035 5.646668 6.066900 5.478812 4.284275 23 C 6.414616 7.601884 8.201545 7.777125 6.647639 24 C 6.526748 7.604447 7.972069 7.378922 6.293457 25 C 7.832315 8.819834 9.068337 8.414732 7.409754 26 C 8.944851 9.968039 10.311499 9.730035 8.716884 27 C 10.171557 11.131175 11.384072 10.758483 9.803444 28 C 10.415767 11.274380 11.356369 10.634843 9.762451 29 C 9.484559 10.279688 10.246055 9.450740 8.620334 30 C 8.159908 9.012809 9.046578 8.269310 7.368929 31 C 11.775606 12.585869 12.607018 11.865910 11.047042 32 H 5.000526 5.241928 5.486753 5.394266 5.087047 33 H 4.300718 5.449015 6.348574 6.246566 5.236251 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896305 2.686477 37 H 7.271928 8.465373 9.144297 8.791248 7.676332 38 H 8.983148 10.074742 10.556844 10.065859 9.009086 39 H 11.048402 12.031730 12.345805 11.764361 10.798289 40 H 9.906709 10.604571 10.430558 9.569027 8.830627 41 H 7.503133 8.288287 8.207295 7.353775 6.492446 42 H 4.066165 5.018246 5.097705 4.181059 2.926679 43 H 4.459005 5.692815 6.155334 5.497316 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726746 3.019094 2.506616 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755162 2.420694 30 C 5.105805 4.165191 3.797338 2.477014 1.401699 31 C 8.794184 7.743637 6.621181 5.691925 4.221625 32 H 6.597216 7.805805 9.843002 10.006236 11.351954 33 H 4.647364 5.272131 6.604453 7.213965 8.658959 34 H 3.873376 4.587914 6.222877 6.566119 7.934743 35 H 6.005540 7.060649 9.142092 8.880155 9.914670 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943585 38 H 6.202787 4.841564 2.712819 2.746666 2.167436 39 H 8.153739 6.872808 5.057083 4.651609 3.403793 40 H 6.954513 6.191980 5.917818 4.623419 3.405013 41 H 4.477280 3.778331 4.072515 2.667565 2.149516 42 H 2.693496 3.888622 6.088776 5.900614 7.096785 43 H 2.770973 3.487060 5.207091 5.385776 6.700966 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451192 3.715251 32 H 12.487674 13.739089 13.958974 12.959267 11.629407 33 H 9.508117 10.859793 11.418605 10.730040 9.361369 34 H 8.930891 10.212523 10.597663 9.780818 8.437116 35 H 11.152613 12.179101 12.099148 10.973398 9.829055 36 H 6.252519 7.325334 7.314224 6.223272 4.923511 37 H 2.884885 4.218200 5.267033 5.308199 4.319899 38 H 1.084429 2.128854 3.384390 3.876451 3.408924 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147331 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300907 9.451893 9.560800 8.541526 7.253629 43 H 7.710245 8.960925 9.317981 8.508413 7.182911 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837308 4.164441 0.000000 34 H 11.983932 5.223559 3.852253 0.000000 35 H 13.306132 6.127089 7.329635 4.260524 0.000000 36 H 8.631924 6.781920 5.425936 4.510729 5.821335 37 H 6.598477 10.681999 7.213101 6.970196 10.069020 38 H 4.576446 12.487340 9.237032 8.839089 11.425713 39 H 2.672266 14.623644 11.576041 11.020421 13.141281 40 H 2.674152 13.303238 11.360624 10.303498 11.100465 41 H 4.593662 10.882749 8.935318 7.895405 8.977347 42 H 10.884605 4.586779 3.829322 4.541473 6.136482 43 H 10.692817 5.131888 2.758348 4.519486 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607792 2.211028 0.000000 39 H 8.326328 4.659040 2.450596 0.000000 40 H 6.547831 6.333918 4.960889 4.306018 0.000000 41 H 4.114862 4.805119 4.303109 4.959284 2.478255 42 H 2.668563 7.062692 8.474447 10.385489 8.879484 43 H 3.314975 6.034973 7.673020 9.783340 9.040166 41 42 43 41 H 0.000000 42 H 6.513395 0.000000 43 H 6.670158 1.782829 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): 0.3167418 0.0585091 0.0553885 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 2805.6457721175 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000003 0.000002 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3462 1165. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2506 1725. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000245 0.000000075 0.000000105 2 9 -0.000001568 -0.000000524 0.000000677 3 9 -0.000000647 -0.000000245 -0.000000492 4 8 -0.000000554 -0.000000181 -0.000000019 5 1 -0.000000514 -0.000000163 0.000000278 6 7 -0.000001510 -0.000000497 -0.000000675 7 7 -0.000001205 -0.000000365 -0.000000883 8 7 -0.000000958 -0.000000332 -0.000000676 9 7 0.000000523 0.000000132 0.000000089 10 7 0.000002551 0.000000832 0.000000512 11 6 -0.000001536 -0.000000487 -0.000000800 12 6 -0.000001120 -0.000000434 -0.000000665 13 6 -0.000000605 -0.000000185 -0.000000599 14 6 -0.000000551 -0.000000164 -0.000000081 15 6 -0.000000780 -0.000000106 -0.000000032 16 6 -0.000000980 -0.000000371 0.000000363 17 6 -0.000001316 -0.000000361 0.000000410 18 6 -0.000001260 -0.000000348 0.000000330 19 6 -0.000001007 -0.000000446 0.000000073 20 6 -0.000000796 -0.000000260 -0.000000142 21 6 -0.000000131 -0.000000032 -0.000000148 22 6 0.000000210 0.000000093 -0.000000065 23 6 0.000000672 0.000000227 0.000000330 24 6 0.000000751 0.000000372 0.000000298 25 6 0.000001156 0.000000384 0.000000311 26 6 0.000001481 0.000000519 0.000000299 27 6 0.000001830 0.000000425 0.000000431 28 6 0.000001889 0.000000628 0.000000379 29 6 0.000001630 0.000000605 0.000000104 30 6 0.000001255 0.000000309 0.000000155 31 6 0.000002194 0.000000794 0.000000618 32 1 -0.000001801 -0.000000595 -0.000000915 33 1 -0.000000969 -0.000000305 -0.000000516 34 1 -0.000001047 -0.000000354 0.000000391 35 1 -0.000001472 -0.000000476 0.000000461 36 1 -0.000000082 -0.000000075 -0.000000232 37 1 0.000000849 0.000000231 0.000000456 38 1 0.000001416 0.000000471 0.000000490 39 1 0.000002036 0.000000658 0.000000613 40 1 0.000001643 0.000000553 0.000000212 41 1 0.000001012 0.000000320 0.000000114 42 1 -0.000000541 -0.000000190 -0.000000801 43 1 -0.000000391 -0.000000135 -0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002551 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000034 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 25 41 DE= -4.05D-11 DEPred=-1.31D-12 R= 3.09D+01 Trust test= 3.09D+01 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00070 0.00249 0.00417 0.00518 0.00691 Eigenvalues --- 0.01152 0.01497 0.01544 0.01714 0.01796 Eigenvalues --- 0.01828 0.01852 0.01910 0.02054 0.02075 Eigenvalues --- 0.02080 0.02120 0.02138 0.02143 0.02179 Eigenvalues --- 0.02179 0.02185 0.02210 0.02216 0.02243 Eigenvalues --- 0.02332 0.02378 0.02406 0.02467 0.02506 Eigenvalues --- 0.02532 0.03612 0.04816 0.04987 0.05505 Eigenvalues --- 0.05720 0.06234 0.06688 0.07113 0.07399 Eigenvalues --- 0.07681 0.08491 0.09361 0.11316 0.12785 Eigenvalues --- 0.14961 0.15709 0.15807 0.15891 0.15984 Eigenvalues --- 0.16001 0.16006 0.16008 0.16028 0.16103 Eigenvalues --- 0.16175 0.16226 0.18851 0.21855 0.22059 Eigenvalues --- 0.22630 0.23000 0.23225 0.23714 0.23777 Eigenvalues --- 0.23863 0.23958 0.24234 0.24837 0.25009 Eigenvalues --- 0.25063 0.25184 0.25524 0.25871 0.26346 Eigenvalues --- 0.27606 0.28426 0.32193 0.33058 0.34349 Eigenvalues --- 0.34469 0.34858 0.34978 0.35254 0.35326 Eigenvalues --- 0.35368 0.35398 0.35447 0.35533 0.35816 Eigenvalues --- 0.35851 0.35919 0.36306 0.37288 0.39950 Eigenvalues --- 0.40668 0.40758 0.41292 0.42015 0.42499 Eigenvalues --- 0.43190 0.44284 0.45226 0.45823 0.45951 Eigenvalues --- 0.46639 0.46668 0.46830 0.47487 0.48633 Eigenvalues --- 0.49287 0.50799 0.51686 0.52422 0.52550 Eigenvalues --- 0.53556 0.54282 0.54472 0.56309 0.57337 Eigenvalues --- 0.59907 0.65466 1.26952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.04156400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.01629861D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 -0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 -0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 -0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06680 0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 -0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00000 -0.00000 -2.86443 D6 -0.76030 -0.00000 0.00000 -0.00000 -0.00000 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 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D27 -3.08021 0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97059 0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 -0.00000 -0.00000 -0.04184 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17957 -0.00000 0.00000 -0.00000 -0.00000 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.10032 0.00000 0.00000 0.00000 0.00000 0.10032 D46 -3.03404 -0.00000 0.00000 0.00000 0.00000 -3.03404 D47 -1.94736 0.00000 0.00000 0.00000 0.00000 -1.94736 D48 1.20147 -0.00000 0.00000 0.00000 0.00000 1.20147 D49 2.23810 0.00000 0.00000 0.00000 0.00000 2.23810 D50 -0.89626 -0.00000 0.00000 0.00000 0.00000 -0.89626 D51 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10972 D52 -0.02717 0.00000 0.00000 0.00000 0.00000 -0.02717 D53 -0.02177 0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 -0.00000 0.00000 -0.00000 -0.00000 0.05296 D56 -3.12592 -0.00000 0.00000 -0.00000 -0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 -0.00000 0.00000 -0.00000 -0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 0.00000 0.00000 -0.05413 D61 0.05299 0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 0.00000 0.00000 0.00000 0.00000 -3.13903 D63 -3.10806 -0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08536 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06273 -0.00000 0.00000 0.00000 0.00000 3.06273 D70 -0.04073 -0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 -0.00000 -0.00000 0.08284 D72 -3.11796 -0.00000 0.00000 -0.00000 -0.00000 -3.11797 D73 -3.06589 -0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 -0.00000 0.00000 -0.00000 -0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D78 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09275 -0.00000 0.00000 -0.00004 -0.00004 -3.09279 D80 0.04965 -0.00000 0.00000 -0.00004 -0.00004 0.04961 D81 0.05914 -0.00000 0.00000 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0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 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=-4.130200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200627 5.357082 7.722679 2 9 0 -0.350319 7.417674 1.470737 3 9 0 2.953029 10.149580 4.813955 4 8 0 2.730508 5.925538 5.047784 5 1 0 1.785857 5.732434 4.980417 6 7 0 5.157764 6.088616 1.631133 7 7 0 4.905917 8.150337 2.525108 8 7 0 4.746079 7.199312 3.470551 9 7 0 1.883074 7.727620 8.746275 10 7 0 -0.105855 9.147189 15.942167 11 6 0 5.151232 7.434029 1.443937 12 6 0 4.894556 5.980227 2.920183 13 6 0 4.414730 7.548952 4.827994 14 6 0 2.915050 7.316999 5.135231 15 6 0 2.014596 8.094480 4.123513 16 6 0 1.193861 7.391058 3.236682 17 6 0 0.433606 8.105360 2.323376 18 6 0 0.416639 9.500921 2.307401 19 6 0 1.256356 10.198352 3.160831 20 6 0 2.045558 9.486273 4.024503 21 6 0 2.563423 7.842090 6.471008 22 6 0 2.206540 7.121618 7.593470 23 6 0 1.769020 5.504592 9.340601 24 6 0 1.643028 6.851167 9.725541 25 6 0 1.270526 7.320970 11.068316 26 6 0 1.069455 6.427817 12.128646 27 6 0 0.715385 6.893326 13.384780 28 6 0 0.558103 8.269105 13.595893 29 6 0 0.758874 9.171605 12.542468 30 6 0 1.112190 8.695745 11.291217 31 6 0 0.191989 8.753358 14.890245 32 1 0 5.338810 7.900879 0.486274 33 1 0 4.803947 5.067563 3.491072 34 1 0 1.168698 6.308311 3.199109 35 1 0 -0.299755 9.996167 1.651390 36 1 0 2.577573 8.920124 6.596196 37 1 0 1.618274 4.621558 9.947180 38 1 0 1.190712 5.359526 11.987089 39 1 0 0.561445 6.197748 14.202225 40 1 0 0.636724 10.236135 12.709724 41 1 0 1.268886 9.385407 10.469551 42 1 0 4.668675 8.597138 4.970097 43 1 0 4.999617 6.932014 5.514446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059755 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440849 4.571780 0.966537 0.000000 6 N 6.810780 5.668430 5.610938 4.194242 4.765954 7 N 6.491195 5.410777 3.612418 4.005749 4.648609 8 N 5.287128 5.479070 3.704570 2.858792 3.632401 9 N 2.601545 7.616926 4.740658 4.200532 4.262851 10 N 9.340490 14.576463 11.584415 11.709464 11.636111 11 C 7.241710 5.501640 4.854207 4.595994 5.169900 12 C 5.541618 5.628131 4.973871 3.035256 3.737643 13 C 4.252734 5.830446 2.983292 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525699 3.617749 2.362372 2.463963 2.523067 16 C 5.027405 2.346010 3.632066 2.790900 2.478326 17 C 6.310932 1.347013 4.090148 4.177293 3.810410 18 C 7.048351 2.372372 3.624479 5.064292 4.818845 19 C 6.718631 3.629049 2.369366 4.898025 4.851359 20 C 5.545337 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802821 2.867425 2.393043 2.697614 22 C 1.769270 6.641765 4.177500 2.861060 2.989122 23 C 1.680986 8.371753 6.593051 4.419268 4.366165 24 C 2.560208 8.510944 6.059647 4.890891 4.877312 25 C 3.989390 9.733962 7.067452 6.350243 6.312807 26 C 4.673176 10.797528 8.420456 7.290404 7.217615 27 C 6.051891 11.973099 9.437653 8.631502 8.551427 28 C 6.758137 12.188912 9.294854 9.125887 9.064685 29 C 6.313447 11.264538 8.093249 8.402058 8.370616 30 C 5.006579 10.010706 6.888923 7.019505 7.004373 31 C 8.181890 13.496717 10.540608 10.550577 10.481941 32 H 8.287621 5.793862 5.429312 5.613608 6.125598 33 H 4.976705 6.014252 5.568017 2.731048 3.430608 34 H 4.736285 2.554481 4.532870 2.450176 1.971186 35 H 8.039500 2.585308 4.539378 6.106390 5.797552 36 H 3.755838 6.090997 2.197479 3.374687 3.660454 37 H 2.414237 9.140226 7.660980 5.190522 5.092236 38 H 4.382366 10.826099 8.803649 7.130589 7.041784 39 H 6.736331 12.822259 10.463091 9.411839 9.314367 40 H 7.149935 11.628964 8.228969 9.037173 9.019203 41 H 4.963955 9.352671 5.950300 6.595648 6.613778 42 H 4.915886 6.231128 2.319029 3.301511 4.064145 43 H 3.897569 6.723783 3.877105 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002197 6.929588 6.025709 0.000000 10 N 15.552049 14.357195 13.523190 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516782 12 C 1.320105 2.205808 1.345778 6.787175 14.304049 13 C 3.592297 2.430270 1.440379 4.668418 12.104333 14 C 4.337902 3.386849 2.477434 3.777992 11.369491 15 C 4.484969 3.304202 2.947657 4.639161 12.053426 16 C 4.470645 3.855153 3.565068 5.562724 12.891959 17 C 5.183061 4.477084 4.553499 6.595246 13.669231 18 C 5.880428 4.693090 5.039283 6.837699 13.649357 19 C 5.869488 4.232943 4.611760 6.139582 12.896631 20 C 5.192120 3.494934 3.581880 5.041268 12.115043 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732479 5.833798 4.842908 1.341949 8.896676 23 C 8.441597 7.955566 6.796502 2.303928 7.769449 24 C 8.857443 8.011275 6.991068 1.335947 6.853958 25 C 10.280551 9.321498 8.355854 2.435663 5.383672 26 C 11.270630 10.483962 9.437975 3.713745 4.829004 27 C 12.590889 11.707823 10.706636 4.855438 3.506360 28 C 13.002572 11.894532 11.009366 5.056437 2.591693 29 C 12.161919 10.889833 10.103832 4.214262 3.508034 30 C 10.792637 9.567367 8.752558 2.829887 4.828951 31 C 14.407075 13.246939 12.392103 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434181 33 H 2.151071 3.232179 2.132633 6.574538 13.992114 34 H 4.291789 4.220680 3.696649 5.770252 13.117516 35 H 6.712218 5.591913 6.049147 7.761987 14.317286 36 H 6.271098 4.752632 4.175316 2.554845 9.726228 37 H 9.156249 8.851443 7.640334 3.340646 7.706739 38 H 11.113726 10.541370 9.410466 4.073096 5.627620 39 H 13.385455 12.611190 11.562141 5.818471 3.488823 40 H 12.664000 11.238460 10.558002 4.853346 3.490833 41 H 10.203422 8.824260 8.115163 2.468839 5.647671 42 H 4.204827 2.496775 2.051474 4.772333 11.978523 43 H 3.976989 3.229432 2.076833 4.559665 11.819907 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317390 3.257582 1.548302 0.000000 15 C 4.177895 3.769912 2.560183 1.561687 0.000000 16 C 4.344717 3.973129 3.595998 2.563681 1.398169 17 C 4.845626 4.977192 4.736248 3.832179 2.395859 18 C 5.237747 5.729095 5.113541 4.359839 2.798179 19 C 5.075359 5.575571 4.446805 3.866745 2.434741 20 C 4.529485 4.650663 3.164140 2.587562 1.395654 21 C 5.668749 4.637787 2.492541 1.477722 2.423973 22 C 6.825362 5.510700 3.564629 2.565755 3.608865 23 C 8.804509 7.156603 5.616299 4.720523 5.829737 24 C 9.012890 7.592356 5.670556 4.786020 5.750358 25 C 10.377925 9.017941 6.991396 6.156783 7.027250 26 C 11.482002 9.981359 8.108473 7.287299 8.231234 27 C 12.749620 11.305176 9.345244 8.548279 9.428775 28 C 13.017842 11.747960 9.605637 8.834280 9.585294 29 C 12.061897 10.948841 8.689730 7.934470 8.579968 30 C 10.717962 9.578859 7.348140 6.561052 7.249265 31 C 14.392287 13.156245 10.978663 10.229296 10.939769 32 H 1.081783 3.132121 4.452899 5.275257 4.931266 33 H 3.148258 1.080315 2.845372 3.366178 4.164455 34 H 4.495380 3.750660 3.837861 2.795668 2.181849 35 H 6.026678 6.687187 6.189187 5.445186 3.883816 36 H 5.947938 5.246377 2.895133 2.195067 2.666982 37 H 9.627924 7.871385 6.526552 5.665853 6.792155 38 H 11.451958 9.813894 8.151106 7.331644 8.366277 39 H 13.615008 12.087499 10.224958 9.434117 10.358073 40 H 12.455944 11.492476 9.144176 8.431196 8.955906 41 H 10.017094 9.040668 6.715360 5.953413 6.518801 42 H 3.744260 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541186 4.669934 4.969510 4.268216 2.992809 22 C 4.481040 5.646674 6.066906 5.478816 4.284277 23 C 6.414623 7.601892 8.201554 7.777131 6.647642 24 C 6.526755 7.604456 7.972078 7.378928 6.293461 25 C 7.832323 8.819845 9.068348 8.414739 7.409757 26 C 8.944849 9.968037 10.311498 9.730034 8.716884 27 C 10.171557 11.131176 11.384073 10.758484 9.803444 28 C 10.415777 11.274394 11.356383 10.634852 9.762455 29 C 9.484578 10.279714 10.246081 9.450757 8.620342 30 C 8.159927 9.012835 9.046604 8.269328 7.368938 31 C 11.775617 12.585884 12.607033 11.865919 11.047046 32 H 5.000527 5.241926 5.486749 5.394263 5.087048 33 H 4.300705 5.449000 6.348560 6.246556 5.236244 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941958 4.849477 4.837429 3.896307 2.686479 37 H 7.271935 8.465383 9.144307 8.791255 7.676336 38 H 8.983137 10.074729 10.556832 10.065852 9.009083 39 H 11.048396 12.031723 12.345799 11.764357 10.798287 40 H 9.906735 10.604607 10.430594 9.569050 8.830638 41 H 7.503162 8.288327 8.207335 7.353803 6.492459 42 H 4.066164 5.018245 5.097704 4.181058 2.926679 43 H 4.459003 5.692813 6.155332 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726748 3.019095 2.506616 1.400876 27 C 7.219116 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548943 4.971854 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805806 9.843003 10.006237 11.351954 33 H 4.647361 5.272128 6.604450 7.213963 8.658957 34 H 3.873378 4.587918 6.222883 6.566125 7.934750 35 H 6.005544 7.060656 9.142103 8.880166 9.914684 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202791 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872810 5.057084 4.651610 3.403793 40 H 6.954509 6.191978 5.917820 4.623419 3.405013 41 H 4.477275 3.778329 4.072516 2.667565 2.149516 42 H 2.693496 3.888619 6.088772 5.900611 7.096781 43 H 2.770973 3.487058 5.207086 5.385773 6.700961 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487680 13.739093 13.958971 12.959259 11.629400 33 H 9.508123 10.859798 11.418602 10.730030 9.361359 34 H 8.930888 10.212523 10.597672 9.780837 8.437135 35 H 11.152612 12.179104 12.099166 10.973431 9.829087 36 H 6.252521 7.325335 7.314222 6.223268 4.923507 37 H 2.884886 4.218202 5.267036 5.308203 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300914 9.451898 9.560794 8.541508 7.253611 43 H 7.710255 8.960932 9.317975 8.508394 7.182891 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837305 4.164441 0.000000 34 H 11.983942 5.223560 3.852237 0.000000 35 H 13.306152 6.127083 7.329620 4.260525 0.000000 36 H 8.631922 6.781920 5.425934 4.510731 5.821339 37 H 6.598481 10.681999 7.213097 6.970202 10.069032 38 H 4.576446 12.487352 9.237046 8.839076 11.425700 39 H 2.672267 14.623652 11.576050 11.020414 13.141275 40 H 2.674152 13.303224 11.360609 10.303523 11.100510 41 H 4.593662 10.882735 8.935300 7.895433 8.977395 42 H 10.884598 4.586778 3.829323 4.541471 6.136480 43 H 10.692811 5.131887 2.758352 4.519482 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607797 2.211026 0.000000 39 H 8.326330 4.659041 2.450595 0.000000 40 H 6.547825 6.333922 4.960889 4.306018 0.000000 41 H 4.114854 4.805122 4.303109 4.959284 2.478254 42 H 2.668562 7.062687 8.474465 10.385500 8.879458 43 H 3.314975 6.034967 7.673043 9.783354 9.040137 41 42 43 41 H 0.000000 42 H 6.513365 0.000000 43 H 6.670124 1.782829 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): 0.3167422 0.0585090 0.0553885 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 2805.6457065613 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000033 -0.000019 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1711 224. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000233 0.000000069 0.000000154 2 9 -0.000001527 -0.000000475 0.000000729 3 9 -0.000000591 -0.000000200 -0.000000489 4 8 -0.000000500 -0.000000167 0.000000017 5 1 -0.000000587 -0.000000181 0.000000276 6 7 -0.000001522 -0.000000495 -0.000000716 7 7 -0.000001196 -0.000000415 -0.000000809 8 7 -0.000001030 -0.000000324 -0.000000707 9 7 0.000000493 0.000000190 0.000000025 10 7 0.000002551 0.000000813 0.000000450 11 6 -0.000001545 -0.000000508 -0.000000814 12 6 -0.000001056 -0.000000341 -0.000000598 13 6 -0.000000580 -0.000000196 -0.000000606 14 6 -0.000000524 -0.000000136 -0.000000219 15 6 -0.000000776 -0.000000280 0.000000002 16 6 -0.000001071 -0.000000345 0.000000259 17 6 -0.000001256 -0.000000409 0.000000478 18 6 -0.000001261 -0.000000396 0.000000333 19 6 -0.000001060 -0.000000410 -0.000000003 20 6 -0.000000810 -0.000000187 -0.000000121 21 6 -0.000000087 -0.000000066 -0.000000151 22 6 0.000000209 0.000000072 0.000000081 23 6 0.000000652 0.000000178 0.000000331 24 6 0.000000808 0.000000272 0.000000209 25 6 0.000001185 0.000000399 0.000000270 26 6 0.000001455 0.000000479 0.000000456 27 6 0.000001835 0.000000615 0.000000460 28 6 0.000001893 0.000000596 0.000000337 29 6 0.000001580 0.000000492 0.000000266 30 6 0.000001239 0.000000416 0.000000207 31 6 0.000002238 0.000000756 0.000000508 32 1 -0.000001810 -0.000000598 -0.000000930 33 1 -0.000000973 -0.000000329 -0.000000520 34 1 -0.000001050 -0.000000324 0.000000383 35 1 -0.000001479 -0.000000464 0.000000478 36 1 -0.000000089 -0.000000026 -0.000000238 37 1 0.000000834 0.000000271 0.000000435 38 1 0.000001427 0.000000445 0.000000459 39 1 0.000002044 0.000000673 0.000000580 40 1 0.000001632 0.000000534 0.000000194 41 1 0.000001000 0.000000332 0.000000079 42 1 -0.000000540 -0.000000185 -0.000000798 43 1 -0.000000388 -0.000000146 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002551 RMS 0.000000793 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 0.000000014 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 25 42 DE= 1.41D-11 DEPred=-4.13D-12 R=-3.41D+00 Trust test=-3.41D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00069 0.00248 0.00418 0.00519 0.00695 Eigenvalues --- 0.01153 0.01498 0.01543 0.01715 0.01796 Eigenvalues --- 0.01828 0.01849 0.01911 0.02054 0.02075 Eigenvalues --- 0.02080 0.02122 0.02138 0.02144 0.02178 Eigenvalues --- 0.02180 0.02185 0.02210 0.02216 0.02238 Eigenvalues --- 0.02332 0.02380 0.02406 0.02468 0.02505 Eigenvalues --- 0.02531 0.03615 0.04814 0.04989 0.05506 Eigenvalues --- 0.05771 0.06241 0.06688 0.07092 0.07401 Eigenvalues --- 0.07688 0.08491 0.09358 0.11325 0.12788 Eigenvalues --- 0.14960 0.15708 0.15802 0.15894 0.15987 Eigenvalues --- 0.16000 0.16006 0.16009 0.16028 0.16108 Eigenvalues --- 0.16171 0.16219 0.18866 0.21832 0.22059 Eigenvalues --- 0.22633 0.23000 0.23232 0.23716 0.23785 Eigenvalues --- 0.23866 0.23959 0.24237 0.24837 0.25007 Eigenvalues --- 0.25061 0.25186 0.25526 0.25870 0.26346 Eigenvalues --- 0.27607 0.28422 0.32200 0.33045 0.34348 Eigenvalues --- 0.34482 0.34861 0.34979 0.35254 0.35327 Eigenvalues --- 0.35368 0.35396 0.35447 0.35533 0.35817 Eigenvalues --- 0.35850 0.35917 0.36304 0.37297 0.39946 Eigenvalues --- 0.40655 0.40751 0.41298 0.42002 0.42500 Eigenvalues --- 0.43205 0.44288 0.45228 0.45834 0.45946 Eigenvalues --- 0.46624 0.46672 0.46835 0.47494 0.48641 Eigenvalues --- 0.49300 0.50836 0.51679 0.52425 0.52530 Eigenvalues --- 0.53559 0.54272 0.54460 0.56312 0.57317 Eigenvalues --- 0.59906 0.65440 1.26960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.61928182D-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= 6.94536770D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 -0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 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2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 -0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 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1.01786 0.00000 0.00000 -0.00000 -0.00000 1.01785 D45 0.10032 0.00000 0.00000 0.00000 0.00000 0.10033 D46 -3.03404 0.00000 0.00000 0.00000 0.00000 -3.03403 D47 -1.94736 0.00000 0.00000 0.00000 0.00000 -1.94736 D48 1.20147 0.00000 0.00000 0.00000 0.00000 1.20147 D49 2.23810 -0.00000 0.00000 0.00000 0.00000 2.23810 D50 -0.89626 0.00000 0.00000 0.00000 0.00000 -0.89626 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 -0.00000 -0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 -0.00000 -0.00000 3.06078 D55 0.05296 0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 0.00000 0.00000 0.00000 0.00000 -3.03383 D58 0.07048 -0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D60 -0.05413 0.00000 0.00000 0.00000 0.00000 -0.05413 D61 0.05299 0.00000 0.00000 0.00000 0.00000 0.05299 D62 -3.13903 0.00000 0.00000 0.00000 0.00000 -3.13903 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08536 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 -0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00000 -0.00000 0.08284 D72 -3.11797 0.00000 0.00000 -0.00000 -0.00000 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00000 -0.00000 0.01649 D75 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09279 0.00000 0.00000 0.00003 0.00003 -3.09276 D80 0.04961 0.00000 0.00000 0.00003 0.00003 0.04964 D81 0.05909 0.00000 0.00000 0.00003 0.00003 0.05913 D82 -3.08169 0.00000 0.00000 0.00003 0.00003 -3.08166 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 0.00000 0.00000 -3.13514 D87 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.741804D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200617 5.357083 7.722676 2 9 0 -0.350315 7.417690 1.470730 3 9 0 2.953038 10.149580 4.813956 4 8 0 2.730498 5.925539 5.047783 5 1 0 1.785846 5.732440 4.980415 6 7 0 5.157762 6.088606 1.631137 7 7 0 4.905919 8.150328 2.525110 8 7 0 4.746078 7.199304 3.470554 9 7 0 1.883072 7.727621 8.746274 10 7 0 -0.105852 9.147184 15.942170 11 6 0 5.151234 7.434019 1.443941 12 6 0 4.894553 5.980219 2.920187 13 6 0 4.414728 7.548946 4.827996 14 6 0 2.915046 7.316999 5.135230 15 6 0 2.014598 8.094484 4.123511 16 6 0 1.193861 7.391066 3.236678 17 6 0 0.433611 8.105372 2.323371 18 6 0 0.416649 9.500933 2.307397 19 6 0 1.256367 10.198360 3.160829 20 6 0 2.045565 9.486277 4.024502 21 6 0 2.563420 7.842091 6.471008 22 6 0 2.206535 7.121619 7.593469 23 6 0 1.769012 5.504593 9.340599 24 6 0 1.643025 6.851168 9.725541 25 6 0 1.270526 7.320971 11.068316 26 6 0 1.069489 6.427819 12.128654 27 6 0 0.715421 6.893326 13.384789 28 6 0 0.558105 8.269103 13.595895 29 6 0 0.758842 9.171601 12.542462 30 6 0 1.112157 8.695743 11.291210 31 6 0 0.191992 8.753354 14.890248 32 1 0 5.338814 7.900868 0.486277 33 1 0 4.803941 5.067555 3.491076 34 1 0 1.168695 6.308320 3.199104 35 1 0 -0.299741 9.996183 1.651385 36 1 0 2.577573 8.920125 6.596196 37 1 0 1.618261 4.621560 9.947178 38 1 0 1.190775 5.359530 11.987103 39 1 0 0.561508 6.197750 14.202240 40 1 0 0.636665 10.236129 12.709713 41 1 0 1.268826 9.385403 10.469538 42 1 0 4.668677 8.597131 4.970100 43 1 0 4.999610 6.932004 5.514449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059759 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785493 4.951084 4.236357 0.000000 5 H 2.798736 4.440850 4.571780 0.966537 0.000000 6 N 6.810777 5.668431 5.610940 4.194242 4.765956 7 N 6.491192 5.410774 3.612419 4.005748 4.648609 8 N 5.287125 5.479070 3.704571 2.858792 3.632402 9 N 2.601546 7.616930 4.740659 4.200532 4.262851 10 N 9.340489 14.576470 11.584418 11.709464 11.636110 11 C 7.241707 5.501638 4.854209 4.595993 5.169899 12 C 5.541615 5.628134 4.973873 3.035257 3.737646 13 C 4.252731 5.830446 2.983292 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525700 3.617749 2.362372 2.463963 2.523067 16 C 5.027407 2.346010 3.632066 2.790900 2.478327 17 C 6.310935 1.347013 4.090148 4.177293 3.810410 18 C 7.048353 2.372372 3.624479 5.064292 4.818845 19 C 6.718632 3.629048 2.369366 4.898025 4.851359 20 C 5.545338 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802822 2.867426 2.393043 2.697613 22 C 1.769270 6.641768 4.177500 2.861060 2.989122 23 C 1.680987 8.371758 6.593051 4.419267 4.366166 24 C 2.560208 8.510949 6.059647 4.890890 4.877312 25 C 3.989390 9.733969 7.067454 6.350242 6.312807 26 C 4.673175 10.797548 8.420456 7.290403 7.217620 27 C 6.051890 11.973118 9.437653 8.631501 8.551431 28 C 6.758136 12.188920 9.294856 9.125886 9.064684 29 C 6.313446 11.264533 8.093254 8.402057 8.370611 30 C 5.006579 10.010699 6.888927 7.019505 7.004367 31 C 8.181890 13.496724 10.540611 10.550577 10.481941 32 H 8.287617 5.793858 5.429313 5.613606 6.125597 33 H 4.976702 6.014257 5.568019 2.731051 3.430612 34 H 4.736288 2.554481 4.532870 2.450176 1.971188 35 H 8.039503 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197479 3.374687 3.660453 37 H 2.414237 9.140231 7.660980 5.190521 5.092237 38 H 4.382365 10.826130 8.803646 7.130587 7.041793 39 H 6.736330 12.822286 10.463090 9.411838 9.314374 40 H 7.149935 11.628950 8.228976 9.037173 9.019195 41 H 4.963955 9.352650 5.950306 6.595648 6.613768 42 H 4.915883 6.231128 2.319030 3.301511 4.064145 43 H 3.897565 6.723783 3.877105 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929587 6.025707 0.000000 10 N 15.552047 14.357195 13.523189 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516782 12 C 1.320104 2.205808 1.345778 6.787174 14.304047 13 C 3.592297 2.430270 1.440379 4.668417 12.104332 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484970 3.304201 2.947657 4.639163 12.053430 16 C 4.470645 3.855150 3.565068 5.562727 12.891964 17 C 5.183062 4.477081 4.553499 6.595249 13.669238 18 C 5.880430 4.693089 5.039284 6.837702 13.649365 19 C 5.869490 4.232942 4.611762 6.139585 12.896638 20 C 5.192122 3.494934 3.581881 5.041270 12.115047 21 C 5.764517 4.599176 3.765619 2.377565 9.926288 22 C 6.732478 5.833796 4.842906 1.341949 8.896676 23 C 8.441593 7.955563 6.796499 2.303928 7.769448 24 C 8.857440 8.011273 6.991065 1.335947 6.853958 25 C 10.280548 9.321496 8.355852 2.435663 5.383671 26 C 11.270621 10.483954 9.437965 3.713744 4.829004 27 C 12.590881 11.707815 10.706627 4.855437 3.506360 28 C 13.002570 11.894531 11.009365 5.056437 2.591693 29 C 12.161923 10.889839 10.103837 4.214263 3.508034 30 C 10.792641 9.567373 8.752564 2.829888 4.828951 31 C 14.407073 13.246938 12.392101 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955430 16.434181 33 H 2.151071 3.232179 2.132633 6.574537 13.992111 34 H 4.291789 4.220676 3.696648 5.770256 13.117521 35 H 6.712221 5.591912 6.049148 7.761991 14.317294 36 H 6.271098 4.752633 4.175317 2.554846 9.726230 37 H 9.156245 8.851440 7.640332 3.340646 7.706735 38 H 11.113710 10.541354 9.410449 4.073094 5.627621 39 H 13.385443 12.611178 11.562128 5.818470 3.488823 40 H 12.664008 11.238471 10.558013 4.853348 3.490832 41 H 10.203432 8.824273 8.115176 2.468841 5.647671 42 H 4.204827 2.496776 2.051474 4.772331 11.978523 43 H 3.976989 3.229433 2.076833 4.559662 11.819904 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769914 2.560183 1.561687 0.000000 16 C 4.344715 3.973132 3.595998 2.563681 1.398169 17 C 4.845625 4.977195 4.736248 3.832179 2.395859 18 C 5.237746 5.729099 5.113542 4.359839 2.798180 19 C 5.075360 5.575574 4.446806 3.866744 2.434741 20 C 4.529486 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825360 5.510699 3.564627 2.565755 3.608866 23 C 8.804506 7.156599 5.616295 4.720523 5.829739 24 C 9.012888 7.592353 5.670553 4.786020 5.750360 25 C 10.377923 9.017938 6.991393 6.156783 7.027253 26 C 11.481993 9.981349 8.108462 7.287297 8.231241 27 C 12.749613 11.305167 9.345235 8.548278 9.428781 28 C 13.017841 11.747958 9.605635 8.834281 9.585297 29 C 12.061902 10.948845 8.689736 7.934472 8.579968 30 C 10.717967 9.578863 7.348147 6.561054 7.249264 31 C 14.392286 13.156243 10.978662 10.229297 10.939773 32 H 1.081783 3.132121 4.452899 5.275256 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164458 34 H 4.495377 3.750662 3.837860 2.795668 2.181848 35 H 6.026678 6.687191 6.189187 5.445186 3.883816 36 H 5.947938 5.246378 2.895134 2.195067 2.666982 37 H 9.627922 7.871382 6.526549 5.665853 6.792157 38 H 11.451943 9.813877 8.151087 7.331641 8.366286 39 H 13.614997 12.087486 10.224944 9.434115 10.358081 40 H 12.455953 11.492485 9.144188 8.431200 8.955903 41 H 10.017105 9.040679 6.715375 5.953417 6.518796 42 H 3.744261 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541187 4.669935 4.969511 4.268216 2.992810 22 C 4.481042 5.646677 6.066909 5.478818 4.284278 23 C 6.414626 7.601897 8.201558 7.777134 6.647644 24 C 6.526759 7.604461 7.972083 7.378932 6.293463 25 C 7.832327 8.819851 9.068354 8.414744 7.409760 26 C 8.944862 9.968054 10.311514 9.730045 8.716890 27 C 10.171568 11.131192 11.384089 10.758495 9.803450 28 C 10.415782 11.274400 11.356390 10.634858 9.762459 29 C 9.484575 10.279710 10.246078 9.450757 8.620343 30 C 8.159923 9.012830 9.046600 8.269326 7.368938 31 C 11.775622 12.585891 12.607041 11.865926 11.047051 32 H 5.000524 5.241923 5.486748 5.394263 5.087047 33 H 4.300709 5.449004 6.348565 6.246559 5.236247 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941959 4.849477 4.837429 3.896307 2.686479 37 H 7.271939 8.465387 9.144311 8.791257 7.676337 38 H 8.983156 10.074753 10.556855 10.065867 9.009090 39 H 11.048413 12.031745 12.345820 11.764372 10.798295 40 H 9.906727 10.604595 10.430584 9.569045 8.830637 41 H 7.503150 8.288311 8.207319 7.353793 6.492456 42 H 4.066164 5.018245 5.097704 4.181059 2.926680 43 H 4.459003 5.692813 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020046 4.726747 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743638 6.621182 5.691925 4.221625 32 H 6.597217 7.805805 9.843000 10.006234 11.351952 33 H 4.647362 5.272127 6.604446 7.213960 8.658953 34 H 3.873379 4.587920 6.222887 6.566129 7.934755 35 H 6.005544 7.060658 9.142108 8.880172 9.914690 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943585 38 H 6.202787 4.841564 2.712818 2.746666 2.167436 39 H 8.153739 6.872809 5.057083 4.651609 3.403793 40 H 6.954513 6.191980 5.917818 4.623419 3.405013 41 H 4.477279 3.778331 4.072515 2.667565 2.149516 42 H 2.693495 3.888618 6.088769 5.900608 7.096778 43 H 2.770972 3.487055 5.207081 5.385768 6.700956 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487672 13.739087 13.958971 12.959264 11.629404 33 H 9.508112 10.859788 11.418599 10.730033 9.361363 34 H 8.930901 10.212535 10.597677 9.780834 8.437131 35 H 11.152631 12.179123 12.099174 10.973427 9.829081 36 H 6.252520 7.325334 7.314224 6.223272 4.923510 37 H 2.884884 4.218200 5.267033 5.308199 4.319900 38 H 1.084429 2.128854 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300902 9.451887 9.560792 8.541517 7.253620 43 H 7.710237 8.960916 9.317970 8.508401 7.182899 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837301 4.164441 0.000000 34 H 11.983947 5.223556 3.852241 0.000000 35 H 13.306161 6.127081 7.329625 4.260525 0.000000 36 H 8.631924 6.781921 5.425935 4.510731 5.821339 37 H 6.598478 10.681996 7.213094 6.970207 10.069036 38 H 4.576446 12.487339 9.237028 8.839096 11.425727 39 H 2.672267 14.623642 11.576036 11.020431 13.141301 40 H 2.674152 13.303234 11.360617 10.303515 11.100497 41 H 4.593663 10.882745 8.935311 7.895421 8.977376 42 H 10.884597 4.586778 3.829323 4.541471 6.136481 43 H 10.692807 5.131888 2.758350 4.519482 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607792 2.211026 0.000000 39 H 8.326329 4.659040 2.450596 0.000000 40 H 6.547830 6.333918 4.960889 4.306018 0.000000 41 H 4.114861 4.805119 4.303109 4.959284 2.478255 42 H 2.668563 7.062685 8.474443 10.385484 8.879474 43 H 3.314976 6.034962 7.673014 9.783332 9.040153 41 42 43 41 H 0.000000 42 H 6.513385 0.000000 43 H 6.670144 1.782829 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): 0.3167423 0.0585090 0.0553885 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 2805.6456350755 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1918 43. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2447 2021. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000222 0.000000081 0.000000213 2 9 -0.000001538 -0.000000494 0.000000712 3 9 -0.000000573 -0.000000192 -0.000000438 4 8 -0.000000525 -0.000000164 -0.000000024 5 1 -0.000000545 -0.000000175 0.000000275 6 7 -0.000001469 -0.000000488 -0.000000718 7 7 -0.000001245 -0.000000409 -0.000000816 8 7 -0.000000947 -0.000000319 -0.000000704 9 7 0.000000550 0.000000153 0.000000081 10 7 0.000002549 0.000000830 0.000000499 11 6 -0.000001543 -0.000000513 -0.000000825 12 6 -0.000001159 -0.000000369 -0.000000615 13 6 -0.000000594 -0.000000195 -0.000000631 14 6 -0.000000481 -0.000000179 -0.000000196 15 6 -0.000000781 -0.000000260 0.000000014 16 6 -0.000001015 -0.000000331 0.000000307 17 6 -0.000001283 -0.000000396 0.000000441 18 6 -0.000001299 -0.000000423 0.000000318 19 6 -0.000001059 -0.000000292 0.000000002 20 6 -0.000000795 -0.000000301 -0.000000142 21 6 -0.000000140 -0.000000022 -0.000000143 22 6 0.000000149 0.000000052 0.000000035 23 6 0.000000704 0.000000215 0.000000277 24 6 0.000000781 0.000000267 0.000000208 25 6 0.000001154 0.000000386 0.000000266 26 6 0.000001457 0.000000471 0.000000419 27 6 0.000001802 0.000000586 0.000000474 28 6 0.000001886 0.000000609 0.000000388 29 6 0.000001600 0.000000526 0.000000256 30 6 0.000001238 0.000000398 0.000000188 31 6 0.000002246 0.000000732 0.000000451 32 1 -0.000001803 -0.000000596 -0.000000919 33 1 -0.000000971 -0.000000322 -0.000000512 34 1 -0.000001052 -0.000000336 0.000000395 35 1 -0.000001469 -0.000000473 0.000000475 36 1 -0.000000076 -0.000000028 -0.000000231 37 1 0.000000845 0.000000285 0.000000409 38 1 0.000001412 0.000000477 0.000000488 39 1 0.000002044 0.000000670 0.000000576 40 1 0.000001648 0.000000533 0.000000191 41 1 0.000001017 0.000000327 0.000000093 42 1 -0.000000544 -0.000000187 -0.000000797 43 1 -0.000000394 -0.000000135 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002549 RMS 0.000000792 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 0.000000012 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 25 43 DE= 3.18D-12 DEPred=-1.74D-12 R=-1.83D+00 Trust test=-1.83D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00071 0.00256 0.00409 0.00518 0.00690 Eigenvalues --- 0.01151 0.01498 0.01544 0.01716 0.01796 Eigenvalues --- 0.01829 0.01849 0.01915 0.02057 0.02075 Eigenvalues --- 0.02081 0.02122 0.02138 0.02144 0.02179 Eigenvalues --- 0.02180 0.02185 0.02210 0.02216 0.02243 Eigenvalues --- 0.02335 0.02382 0.02408 0.02468 0.02506 Eigenvalues --- 0.02532 0.03619 0.04819 0.04986 0.05503 Eigenvalues --- 0.05694 0.06246 0.06687 0.07098 0.07400 Eigenvalues --- 0.07697 0.08491 0.09355 0.11319 0.12783 Eigenvalues --- 0.14950 0.15711 0.15794 0.15892 0.15985 Eigenvalues --- 0.16000 0.16005 0.16008 0.16029 0.16112 Eigenvalues --- 0.16169 0.16213 0.18869 0.21835 0.22060 Eigenvalues --- 0.22629 0.22999 0.23232 0.23719 0.23780 Eigenvalues --- 0.23869 0.23954 0.24239 0.24837 0.24999 Eigenvalues --- 0.25063 0.25187 0.25550 0.25871 0.26345 Eigenvalues --- 0.27608 0.28423 0.32210 0.33047 0.34344 Eigenvalues --- 0.34463 0.34861 0.34976 0.35254 0.35327 Eigenvalues --- 0.35368 0.35393 0.35448 0.35533 0.35816 Eigenvalues --- 0.35848 0.35917 0.36296 0.37280 0.39936 Eigenvalues --- 0.40684 0.40741 0.41340 0.41999 0.42501 Eigenvalues --- 0.43191 0.44269 0.45193 0.45800 0.45952 Eigenvalues --- 0.46630 0.46677 0.46836 0.47509 0.48650 Eigenvalues --- 0.49309 0.50830 0.51714 0.52429 0.52537 Eigenvalues --- 0.53564 0.54241 0.54450 0.56292 0.57295 Eigenvalues --- 0.59911 0.65433 1.26931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.37844365D-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= 7.10999646D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 -0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 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2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86444 0.00000 0.00000 0.00001 0.00001 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 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0.00000 0.00000 0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00001 0.00001 0.08284 D72 -3.11797 -0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09276 -0.00000 0.00000 -0.00006 -0.00006 -3.09281 D80 0.04964 -0.00000 0.00000 -0.00006 -0.00006 0.04958 D81 0.05913 -0.00000 0.00000 -0.00006 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D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.418964D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200642 5.357080 7.722681 2 9 0 -0.350337 7.417663 1.470765 3 9 0 2.953034 10.149578 4.813951 4 8 0 2.730526 5.925536 5.047786 5 1 0 1.785876 5.732428 4.980420 6 7 0 5.157762 6.088625 1.631122 7 7 0 4.905912 8.150344 2.525098 8 7 0 4.746083 7.199318 3.470542 9 7 0 1.883084 7.727618 8.746275 10 7 0 -0.105875 9.147195 15.942156 11 6 0 5.151224 7.434037 1.443926 12 6 0 4.894561 5.980234 2.920173 13 6 0 4.414740 7.548957 4.827987 14 6 0 2.915063 7.316998 5.135232 15 6 0 2.014599 8.094475 4.123520 16 6 0 1.193858 7.391050 3.236697 17 6 0 0.433594 8.105350 2.323397 18 6 0 0.416622 9.500912 2.307422 19 6 0 1.256346 10.198345 3.160844 20 6 0 2.045557 9.486268 4.024509 21 6 0 2.563439 7.842088 6.471010 22 6 0 2.206554 7.121616 7.593472 23 6 0 1.769029 5.504591 9.340601 24 6 0 1.643034 6.851166 9.725541 25 6 0 1.270526 7.320971 11.068314 26 6 0 1.069420 6.427816 12.128636 27 6 0 0.715345 6.893327 13.384768 28 6 0 0.558093 8.269108 13.595887 29 6 0 0.758899 9.171609 12.542469 30 6 0 1.112220 8.695748 11.291220 31 6 0 0.191973 8.753363 14.890237 32 1 0 5.338795 7.900889 0.486262 33 1 0 4.803958 5.067570 3.491062 34 1 0 1.168697 6.308304 3.199125 35 1 0 -0.299779 9.996155 1.651417 36 1 0 2.577589 8.920122 6.596197 37 1 0 1.618282 4.621556 9.947181 38 1 0 1.190652 5.359523 11.987075 39 1 0 0.561377 6.197749 14.202207 40 1 0 0.636771 10.236142 12.709729 41 1 0 1.268942 9.385410 10.469559 42 1 0 4.668682 8.597144 4.970089 43 1 0 4.999633 6.932020 5.514435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059741 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236356 0.000000 5 H 2.798734 4.440844 4.571781 0.966537 0.000000 6 N 6.810787 5.668440 5.610933 4.194242 4.765951 7 N 6.491200 5.410785 3.612411 4.005749 4.648607 8 N 5.287135 5.479077 3.704565 2.858791 3.632399 9 N 2.601545 7.616908 4.740659 4.200533 4.262850 10 N 9.340491 14.576426 11.584414 11.709465 11.636108 11 C 7.241716 5.501651 4.854201 4.595994 5.169897 12 C 5.541625 5.628139 4.973867 3.035256 3.737640 13 C 4.252742 5.830449 2.983288 2.349550 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525694 3.617749 2.362372 2.463963 2.523065 16 C 5.027395 2.346010 3.632066 2.790900 2.478322 17 C 6.310920 1.347013 4.090148 4.177294 3.810406 18 C 7.048340 2.372372 3.624478 5.064292 4.818842 19 C 6.718624 3.629049 2.369366 4.898026 4.851358 20 C 5.545333 4.067068 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641752 4.177501 2.861061 2.989122 23 C 1.680987 8.371731 6.593052 4.419269 4.366163 24 C 2.560208 8.510921 6.059648 4.890892 4.877310 25 C 3.989391 9.733935 7.067453 6.350243 6.312805 26 C 4.673177 10.797487 8.420459 7.290404 7.217608 27 C 6.051891 11.973056 9.437654 8.631503 8.551420 28 C 6.758137 12.188879 9.294853 9.125888 9.064682 29 C 6.313447 11.264518 8.093247 8.402058 8.370618 30 C 5.006579 10.010690 6.888921 7.019505 7.004375 31 C 8.181891 13.496681 10.540607 10.550578 10.481939 32 H 8.287625 5.793875 5.429306 5.613608 6.125595 33 H 4.976713 6.014258 5.568013 2.731047 3.430604 34 H 4.736274 2.554480 4.532870 2.450178 1.971181 35 H 8.039488 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414236 9.140202 7.660981 5.190522 5.092233 38 H 4.382368 10.826050 8.803654 7.130590 7.041773 39 H 6.736332 12.822208 10.463093 9.411840 9.314359 40 H 7.149936 11.628952 8.228966 9.037173 9.019207 41 H 4.963955 9.352668 5.950296 6.595649 6.613785 42 H 4.915893 6.231131 2.319025 3.301511 4.064145 43 H 3.897581 6.723786 3.877102 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929590 6.025713 0.000000 10 N 15.552056 14.357199 13.523198 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787180 14.304058 13 C 3.592297 2.430270 1.440379 4.668424 12.104342 14 C 4.337901 3.386849 2.477433 3.777992 11.369490 15 C 4.484970 3.304204 2.947658 4.639153 12.053414 16 C 4.470651 3.855159 3.565073 5.562711 12.891937 17 C 5.183068 4.477090 4.553504 6.595230 13.669201 18 C 5.880433 4.693095 5.039287 6.837683 13.649326 19 C 5.869489 4.232944 4.611761 6.139571 12.896609 20 C 5.192119 3.494933 3.581879 5.041262 12.115030 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833800 4.842912 1.341949 8.896676 23 C 8.441605 7.955572 6.796510 2.303928 7.769450 24 C 8.857449 8.011280 6.991075 1.335947 6.853958 25 C 10.280558 9.321503 8.355862 2.435663 5.383672 26 C 11.270643 10.483974 9.437990 3.713745 4.829004 27 C 12.590902 11.707834 10.706650 4.855438 3.506360 28 C 13.002579 11.894537 11.009374 5.056437 2.591693 29 C 12.161920 10.889831 10.103832 4.214261 3.508034 30 C 10.792637 9.567364 8.752558 2.829886 4.828951 31 C 14.407082 13.246943 12.392110 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574544 13.992125 34 H 4.291799 4.220688 3.696656 5.770240 13.117495 35 H 6.712224 5.591919 6.049151 7.761968 14.317246 36 H 6.271096 4.752630 4.175315 2.554845 9.726227 37 H 9.156257 8.851450 7.640343 3.340646 7.706741 38 H 11.113745 10.541388 9.410488 4.073098 5.627620 39 H 13.385472 12.611205 11.562160 5.818471 3.488823 40 H 12.663996 11.238453 10.557998 4.853345 3.490833 41 H 10.203416 8.824251 8.115156 2.468837 5.647671 42 H 4.204826 2.496775 2.051474 4.772338 11.978532 43 H 3.976990 3.229432 2.076833 4.559675 11.819923 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317390 3.257582 1.548301 0.000000 15 C 4.177896 3.769912 2.560183 1.561687 0.000000 16 C 4.344724 3.973134 3.596001 2.563682 1.398170 17 C 4.845634 4.977197 4.736250 3.832180 2.395859 18 C 5.237752 5.729099 5.113543 4.359839 2.798179 19 C 5.075360 5.575571 4.446806 3.866745 2.434741 20 C 4.529484 4.650662 3.164139 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423970 22 C 6.825364 5.510704 3.564634 2.565756 3.608859 23 C 8.804515 7.156612 5.616308 4.720524 5.829729 24 C 9.012895 7.592364 5.670565 4.786021 5.750349 25 C 10.377930 9.017949 6.991405 6.156783 7.027241 26 C 11.482013 9.981374 8.108490 7.287300 8.231221 27 C 12.749631 11.305191 9.345260 8.548281 9.428761 28 C 13.017847 11.747969 9.605645 8.834280 9.585283 29 C 12.061896 10.948843 8.689731 7.934469 8.579960 30 C 10.717960 9.578860 7.348140 6.561051 7.249258 31 C 14.392292 13.156254 10.978672 10.229295 10.939757 32 H 1.081783 3.132121 4.452899 5.275257 4.931268 33 H 3.148258 1.080315 2.845372 3.366177 4.164455 34 H 4.495389 3.750668 3.837865 2.795669 2.181849 35 H 6.026685 6.687192 6.189189 5.445186 3.883816 36 H 5.947936 5.246376 2.895132 2.195067 2.666980 37 H 9.627932 7.871395 6.526561 5.665854 6.792147 38 H 11.451975 9.813916 8.151130 7.331648 8.366263 39 H 13.615022 12.087518 10.224978 9.434119 10.358058 40 H 12.455938 11.492473 9.144172 8.431194 8.955900 41 H 10.017087 9.040662 6.715352 5.953410 6.518799 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541181 4.669929 4.969505 4.268213 2.992807 22 C 4.481030 5.646663 6.066896 5.478809 4.284273 23 C 6.414608 7.601874 8.201537 7.777119 6.647636 24 C 6.526739 7.604437 7.972059 7.378915 6.293453 25 C 7.832305 8.819822 9.068325 8.414723 7.409748 26 C 8.944824 9.968004 10.311465 9.730012 8.716872 27 C 10.171531 11.131141 11.384039 10.758460 9.803431 28 C 10.415757 11.274366 11.356355 10.634831 9.762444 29 C 9.484565 10.279697 10.246062 9.450743 8.620334 30 C 8.159917 9.012821 9.046589 8.269317 7.368930 31 C 11.775596 12.585855 12.607003 11.865898 11.047034 32 H 5.000534 5.241934 5.486756 5.394265 5.087046 33 H 4.300708 5.449003 6.348562 6.246556 5.236243 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896305 2.686478 37 H 7.271920 8.465364 9.144289 8.791243 7.676329 38 H 8.983108 10.074690 10.556795 10.065827 9.009070 39 H 11.048367 12.031683 12.345759 11.764330 10.798273 40 H 9.906726 10.604595 10.430582 9.569040 8.830631 41 H 7.503160 8.288324 8.207331 7.353798 6.492456 42 H 4.066167 5.018248 5.097706 4.181059 2.926679 43 H 4.459005 5.692815 6.155333 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403876 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105801 4.165189 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805808 9.843008 10.006241 11.351958 33 H 4.647362 5.272133 6.604461 7.213972 8.658967 34 H 3.873374 4.587909 6.222868 6.566110 7.934733 35 H 6.005538 7.060643 9.142082 8.880144 9.914656 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712819 2.746668 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477272 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888624 6.088781 5.900620 7.096790 43 H 2.770975 3.487066 5.207101 5.385787 6.700976 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487690 13.739103 13.958975 12.959256 11.629397 33 H 9.508141 10.859815 11.418613 10.730034 9.361361 34 H 8.930863 10.212497 10.597653 9.780825 8.437125 35 H 11.152572 12.179061 12.099131 10.973408 9.829069 36 H 6.252523 7.325336 7.314221 6.223265 4.923504 37 H 2.884887 4.218204 5.267038 5.308205 4.319904 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300932 9.451915 9.560803 8.541508 7.253610 43 H 7.710282 8.960957 9.317990 8.508399 7.182894 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837316 4.164441 0.000000 34 H 11.983922 5.223570 3.852243 0.000000 35 H 13.306115 6.127092 7.329623 4.260524 0.000000 36 H 8.631921 6.781918 5.425933 4.510729 5.821335 37 H 6.598483 10.682005 7.213109 6.970187 10.069010 38 H 4.576445 12.487368 9.237071 8.839046 11.425654 39 H 2.672267 14.623665 11.576072 11.020384 13.141225 40 H 2.674152 13.303218 11.360608 10.303516 11.100495 41 H 4.593662 10.882727 8.935296 7.895432 8.977390 42 H 10.884607 4.586777 3.829323 4.541475 6.136482 43 H 10.692826 5.131887 2.758352 4.519486 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607800 2.211025 0.000000 39 H 8.326332 4.659042 2.450595 0.000000 40 H 6.547820 6.333925 4.960889 4.306018 0.000000 41 H 4.114849 4.805124 4.303109 4.959284 2.478254 42 H 2.668561 7.062696 8.474490 10.385522 8.879451 43 H 3.314974 6.034982 7.673080 9.783386 9.040135 41 42 43 41 H 0.000000 42 H 6.513354 0.000000 43 H 6.670115 1.782829 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): 0.3167416 0.0585091 0.0553886 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 2805.6459115838 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000055 -0.000032 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2873 1737. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 859. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2721 1724. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000226 0.000000082 0.000000170 2 9 -0.000001535 -0.000000481 0.000000715 3 9 -0.000000584 -0.000000186 -0.000000477 4 8 -0.000000487 -0.000000166 0.000000010 5 1 -0.000000585 -0.000000171 0.000000284 6 7 -0.000001560 -0.000000514 -0.000000729 7 7 -0.000001167 -0.000000428 -0.000000786 8 7 -0.000001058 -0.000000312 -0.000000731 9 7 0.000000488 0.000000167 0.000000067 10 7 0.000002552 0.000000819 0.000000472 11 6 -0.000001545 -0.000000483 -0.000000815 12 6 -0.000001000 -0.000000345 -0.000000556 13 6 -0.000000567 -0.000000205 -0.000000623 14 6 -0.000000588 -0.000000121 -0.000000192 15 6 -0.000000763 -0.000000286 -0.000000011 16 6 -0.000001051 -0.000000325 0.000000285 17 6 -0.000001278 -0.000000394 0.000000473 18 6 -0.000001300 -0.000000473 0.000000272 19 6 -0.000001046 -0.000000303 0.000000016 20 6 -0.000000798 -0.000000271 -0.000000090 21 6 -0.000000106 -0.000000082 -0.000000109 22 6 0.000000240 0.000000095 0.000000004 23 6 0.000000635 0.000000198 0.000000325 24 6 0.000000785 0.000000283 0.000000200 25 6 0.000001198 0.000000381 0.000000277 26 6 0.000001463 0.000000487 0.000000434 27 6 0.000001839 0.000000630 0.000000451 28 6 0.000001886 0.000000613 0.000000368 29 6 0.000001572 0.000000482 0.000000271 30 6 0.000001233 0.000000413 0.000000198 31 6 0.000002241 0.000000747 0.000000474 32 1 -0.000001806 -0.000000597 -0.000000935 33 1 -0.000000969 -0.000000329 -0.000000527 34 1 -0.000001046 -0.000000333 0.000000385 35 1 -0.000001477 -0.000000456 0.000000470 36 1 -0.000000089 -0.000000045 -0.000000235 37 1 0.000000849 0.000000278 0.000000447 38 1 0.000001442 0.000000442 0.000000448 39 1 0.000002049 0.000000667 0.000000583 40 1 0.000001632 0.000000535 0.000000189 41 1 0.000001000 0.000000325 0.000000076 42 1 -0.000000542 -0.000000188 -0.000000793 43 1 -0.000000387 -0.000000149 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002552 RMS 0.000000793 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 0.000000019 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 25 44 DE= -4.77D-11 DEPred=-5.42D-12 R= 8.81D+00 Trust test= 8.81D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00070 0.00242 0.00413 0.00520 0.00698 Eigenvalues --- 0.01150 0.01495 0.01544 0.01715 0.01796 Eigenvalues --- 0.01828 0.01845 0.01910 0.02054 0.02075 Eigenvalues --- 0.02081 0.02123 0.02138 0.02144 0.02178 Eigenvalues --- 0.02179 0.02185 0.02210 0.02216 0.02241 Eigenvalues --- 0.02333 0.02387 0.02407 0.02469 0.02506 Eigenvalues --- 0.02531 0.03618 0.04816 0.04985 0.05506 Eigenvalues --- 0.05778 0.06254 0.06690 0.07090 0.07404 Eigenvalues --- 0.07705 0.08491 0.09355 0.11331 0.12797 Eigenvalues --- 0.14996 0.15708 0.15795 0.15896 0.15989 Eigenvalues --- 0.16001 0.16006 0.16009 0.16028 0.16117 Eigenvalues --- 0.16173 0.16217 0.18881 0.21816 0.22060 Eigenvalues --- 0.22644 0.23000 0.23238 0.23718 0.23791 Eigenvalues --- 0.23875 0.23955 0.24243 0.24834 0.25001 Eigenvalues --- 0.25066 0.25190 0.25545 0.25869 0.26339 Eigenvalues --- 0.27609 0.28431 0.32214 0.33072 0.34342 Eigenvalues --- 0.34470 0.34869 0.34978 0.35254 0.35328 Eigenvalues --- 0.35368 0.35394 0.35448 0.35533 0.35818 Eigenvalues --- 0.35853 0.35920 0.36302 0.37285 0.39942 Eigenvalues --- 0.40662 0.40759 0.41348 0.42001 0.42501 Eigenvalues --- 0.43189 0.44278 0.45181 0.45804 0.45957 Eigenvalues --- 0.46632 0.46680 0.46838 0.47512 0.48677 Eigenvalues --- 0.49312 0.50878 0.51698 0.52429 0.52544 Eigenvalues --- 0.53566 0.54236 0.54447 0.56293 0.57283 Eigenvalues --- 0.59914 0.65440 1.26932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-7.25446158D-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= 6.99290315D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59569 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 -0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00001 0.00001 1.84576 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 -0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00001 -0.00001 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00001 -0.00001 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76031 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 -0.00000 -0.00000 3.10573 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 -0.00000 -0.00000 -1.31344 D24 2.85453 -0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00001 0.00001 -3.08020 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00798 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01490 D33 -3.04483 0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92507 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16569 -0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 -0.00001 -0.00001 -0.04185 D40 -3.12760 -0.00000 0.00000 -0.00001 -0.00001 -3.12761 D41 2.00500 0.00000 0.00000 -0.00001 -0.00001 2.00499 D42 -1.08076 0.00000 0.00000 -0.00001 -0.00001 -1.08077 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 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-3.10806 -0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06274 -0.00000 0.00000 -0.00000 -0.00000 3.06274 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00001 -0.00001 0.08283 D72 -3.11796 -0.00000 0.00000 -0.00001 -0.00001 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00001 -0.00001 0.01649 D75 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 0.00001 0.00001 -3.13204 D78 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00019 D79 -3.09281 0.00000 0.00000 0.00008 0.00008 -3.09274 D80 0.04958 0.00000 0.00000 0.00007 0.00007 0.04966 D81 0.05907 0.00000 0.00000 0.00008 0.00008 0.05915 D82 -3.08172 0.00000 0.00000 0.00008 0.00008 -3.08164 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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 0.000058 0.000004 NO Predicted change in Energy=-9.978614D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200604 5.357085 7.722674 2 9 0 -0.350297 7.417699 1.470701 3 9 0 2.953030 10.149583 4.813958 4 8 0 2.730481 5.925542 5.047781 5 1 0 1.785828 5.732445 4.980412 6 7 0 5.157765 6.088599 1.631150 7 7 0 4.905924 8.150322 2.525120 8 7 0 4.746074 7.199300 3.470563 9 7 0 1.883061 7.727623 8.746274 10 7 0 -0.105831 9.147178 15.942180 11 6 0 5.151243 7.434012 1.443952 12 6 0 4.894548 5.980213 2.920198 13 6 0 4.414717 7.548943 4.828003 14 6 0 2.915032 7.317002 5.135229 15 6 0 2.014594 8.094488 4.123503 16 6 0 1.193864 7.391072 3.236663 17 6 0 0.433623 8.105379 2.323350 18 6 0 0.416663 9.500940 2.307376 19 6 0 1.256375 10.198366 3.160816 20 6 0 2.045564 9.486281 4.024496 21 6 0 2.563404 7.842093 6.471006 22 6 0 2.206521 7.121621 7.593468 23 6 0 1.769006 5.504594 9.340599 24 6 0 1.643019 6.851169 9.725541 25 6 0 1.270525 7.320971 11.068319 26 6 0 1.069517 6.427819 12.128662 27 6 0 0.715454 6.893325 13.384799 28 6 0 0.558115 8.269099 13.595901 29 6 0 0.758825 9.171598 12.542463 30 6 0 1.112135 8.695740 11.291209 31 6 0 0.192008 8.753349 14.890256 32 1 0 5.338831 7.900860 0.486289 33 1 0 4.803929 5.067550 3.491087 34 1 0 1.168697 6.308325 3.199089 35 1 0 -0.299719 9.996191 1.651356 36 1 0 2.577555 8.920127 6.596194 37 1 0 1.618256 4.621561 9.947179 38 1 0 1.190822 5.359532 11.987114 39 1 0 0.561563 6.197749 14.202254 40 1 0 0.636631 10.236124 12.709711 41 1 0 1.268783 9.385401 10.469532 42 1 0 4.668669 8.597128 4.970107 43 1 0 4.999594 6.932001 5.514460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059773 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785492 4.951083 4.236357 0.000000 5 H 2.798738 4.440854 4.571780 0.966537 0.000000 6 N 6.810770 5.668421 5.610946 4.194242 4.765959 7 N 6.491187 5.410767 3.612425 4.005749 4.648612 8 N 5.287118 5.479064 3.704576 2.858792 3.632404 9 N 2.601546 7.616948 4.740658 4.200532 4.262852 10 N 9.340488 14.576507 11.584419 11.709463 11.636113 11 C 7.241702 5.501629 4.854215 4.595993 5.169903 12 C 5.541607 5.628126 4.973878 3.035257 3.737648 13 C 4.252724 5.830442 2.983295 2.349550 3.199055 14 C 3.323636 4.909305 2.850995 1.406366 1.951894 15 C 4.525706 3.617749 2.362372 2.463963 2.523069 16 C 5.027417 2.346010 3.632066 2.790899 2.478331 17 C 6.310947 1.347013 4.090148 4.177292 3.810414 18 C 7.048365 2.372372 3.624479 5.064292 4.818848 19 C 6.718640 3.629048 2.369366 4.898025 4.851361 20 C 5.545343 4.067069 1.373577 3.767637 3.882335 21 C 2.805988 5.802827 2.867424 2.393043 2.697612 22 C 1.769271 6.641780 4.177499 2.861059 2.989122 23 C 1.680986 8.371780 6.593050 4.419266 4.366168 24 C 2.560208 8.510972 6.059646 4.890889 4.877313 25 C 3.989390 9.733996 7.067453 6.350241 6.312809 26 C 4.673174 10.797586 8.420454 7.290402 7.217626 27 C 6.051889 11.973158 9.437652 8.631501 8.551436 28 C 6.758135 12.188953 9.294857 9.125886 9.064687 29 C 6.313446 11.264556 8.093256 8.402057 8.370611 30 C 5.006579 10.010718 6.888929 7.019504 7.004366 31 C 8.181889 13.496759 10.540612 10.550576 10.481943 32 H 8.287613 5.793849 5.429320 5.613607 6.125601 33 H 4.976692 6.014250 5.568022 2.731050 3.430613 34 H 4.736298 2.554482 4.532869 2.450174 1.971193 35 H 8.039517 2.585308 4.539378 6.106390 5.797556 36 H 3.755839 6.091000 2.197477 3.374686 3.660451 37 H 2.414238 9.140255 7.660979 5.190521 5.092240 38 H 4.382363 10.826173 8.803643 7.130586 7.041801 39 H 6.736329 12.822332 10.463088 9.411837 9.314382 40 H 7.149935 11.628968 8.228980 9.037173 9.019193 41 H 4.963955 9.352659 5.950310 6.595648 6.613763 42 H 4.915877 6.231124 2.319033 3.301511 4.064146 43 H 3.897553 6.723780 3.877107 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002192 6.929584 6.025703 0.000000 10 N 15.552040 14.357190 13.523181 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005693 15.516777 12 C 1.320104 2.205808 1.345778 6.787169 14.304037 13 C 3.592297 2.430270 1.440378 4.668411 12.104323 14 C 4.337902 3.386849 2.477434 3.777992 11.369492 15 C 4.484969 3.304200 2.947656 4.639170 12.053443 16 C 4.470640 3.855145 3.565064 5.562740 12.891985 17 C 5.183056 4.477077 4.553495 6.595265 13.669268 18 C 5.880425 4.693085 5.039281 6.837718 13.649397 19 C 5.869489 4.232942 4.611761 6.139597 12.896661 20 C 5.192123 3.494936 3.581882 5.041277 12.115060 21 C 5.764517 4.599176 3.765619 2.377565 9.926288 22 C 6.732474 5.833794 4.842902 1.341949 8.896676 23 C 8.441585 7.955557 6.796490 2.303928 7.769447 24 C 8.857433 8.011268 6.991058 1.335947 6.853957 25 C 10.280541 9.321491 8.355844 2.435663 5.383671 26 C 11.270608 10.483943 9.437951 3.713744 4.829004 27 C 12.590869 11.707805 10.706614 4.855437 3.506360 28 C 13.002563 11.894526 11.009357 5.056438 2.591693 29 C 12.161921 10.889839 10.103835 4.214264 3.508034 30 C 10.792639 9.567374 8.752563 2.829889 4.828951 31 C 14.407066 13.246934 12.392093 6.454479 1.162047 32 H 2.151227 2.099159 3.122409 8.955429 16.434178 33 H 2.151071 3.232179 2.132633 6.574530 13.992099 34 H 4.291780 4.220670 3.696641 5.770267 13.117541 35 H 6.712214 5.591907 6.049144 7.762010 14.317334 36 H 6.271100 4.752635 4.175319 2.554846 9.726231 37 H 9.156236 8.851433 7.640322 3.340645 7.706733 38 H 11.113693 10.541339 9.410430 4.073093 5.627621 39 H 13.385427 12.611165 11.562112 5.818470 3.488823 40 H 12.664010 11.238476 10.558015 4.853349 3.490832 41 H 10.203435 8.824279 8.115181 2.468843 5.647671 42 H 4.204827 2.496775 2.051474 4.772325 11.978513 43 H 3.976989 3.229433 2.076833 4.559651 11.819887 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317390 3.257583 1.548302 0.000000 15 C 4.177893 3.769912 2.560182 1.561686 0.000000 16 C 4.344710 3.973126 3.595995 2.563681 1.398169 17 C 4.845618 4.977189 4.736245 3.832179 2.395859 18 C 5.237742 5.729094 5.113540 4.359839 2.798180 19 C 5.075359 5.575572 4.446805 3.866744 2.434741 20 C 4.529488 4.650666 3.164141 2.587562 1.395653 21 C 5.668749 4.637787 2.492540 1.477722 2.423977 22 C 6.825358 5.510694 3.564622 2.565755 3.608872 23 C 8.804499 7.156590 5.616286 4.720522 5.829747 24 C 9.012883 7.592345 5.670545 4.786019 5.750369 25 C 10.377918 9.017929 6.991384 6.156782 7.027263 26 C 11.481983 9.981334 8.108447 7.287295 8.231253 27 C 12.749603 11.305153 9.345220 8.548277 9.428794 28 C 13.017836 11.747948 9.605626 8.834281 9.585309 29 C 12.061902 10.948842 8.689733 7.934474 8.579977 30 C 10.717967 9.578861 7.348145 6.561056 7.249272 31 C 14.392281 13.156233 10.978653 10.229297 10.939785 32 H 1.081783 3.132121 4.452899 5.275257 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164456 34 H 4.495369 3.750653 3.837856 2.795667 2.181848 35 H 6.026671 6.687185 6.189185 5.445186 3.883816 36 H 5.947941 5.246379 2.895135 2.195067 2.666984 37 H 9.627914 7.871371 6.526540 5.665853 6.792165 38 H 11.451928 9.813857 8.151067 7.331637 8.366299 39 H 13.614984 12.087468 10.224926 9.434113 10.358095 40 H 12.455958 11.492485 9.144189 8.431202 8.955911 41 H 10.017111 9.040682 6.715380 5.953419 6.518802 42 H 3.744260 3.331875 1.087831 2.177436 2.830812 43 H 4.104150 2.765344 1.092668 2.153472 3.492329 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394990 2.720136 2.366862 1.369608 0.000000 21 C 3.541191 4.669939 4.969515 4.268220 2.992812 22 C 4.481052 5.646688 6.066920 5.478826 4.284283 23 C 6.414641 7.601915 8.201575 7.777146 6.647651 24 C 6.526774 7.604480 7.972102 7.378945 6.293471 25 C 7.832345 8.819874 9.068377 8.414761 7.409770 26 C 8.944885 9.968085 10.311545 9.730067 8.716901 27 C 10.171592 11.131224 11.384122 10.758518 9.803463 28 C 10.415802 11.274427 11.356419 10.634879 9.762471 29 C 9.484590 10.279730 10.246100 9.450773 8.620353 30 C 8.159936 9.012847 9.046618 8.269340 7.368946 31 C 11.775643 12.585920 12.607071 11.865948 11.047063 32 H 5.000519 5.241917 5.486743 5.394263 5.087050 33 H 4.300703 5.448999 6.348561 6.246558 5.236247 34 H 1.083690 2.129942 3.399044 3.891216 3.398469 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941961 4.849480 4.837433 3.896310 2.686480 37 H 7.271954 8.465406 9.144329 8.791270 7.676344 38 H 8.983181 10.074788 10.556889 10.065890 9.009102 39 H 11.048440 12.031782 12.345858 11.764398 10.798309 40 H 9.906739 10.604611 10.430602 9.569060 8.830647 41 H 7.503157 8.288319 8.207330 7.353802 6.492462 42 H 4.066161 5.018242 5.097702 4.181058 2.926680 43 H 4.459000 5.692811 6.155331 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020045 4.726746 3.019093 2.506615 1.400876 27 C 7.219115 5.984557 4.403873 3.775225 2.420137 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471992 5.548945 4.971852 3.755161 2.420694 30 C 5.105806 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621181 5.691925 4.221625 32 H 6.597218 7.805803 9.842994 10.006231 11.351948 33 H 4.647361 5.272121 6.604435 7.213950 8.658943 34 H 3.873382 4.587929 6.222901 6.566144 7.934771 35 H 6.005550 7.060671 9.142129 8.880195 9.914719 36 H 1.085370 2.089700 4.455488 3.866104 4.926006 37 H 4.832071 3.483721 1.081856 2.240734 2.943584 38 H 6.202785 4.841563 2.712818 2.746666 2.167436 39 H 8.153738 6.872808 5.057082 4.651609 3.403793 40 H 6.954515 6.191981 5.917818 4.623419 3.405013 41 H 4.477282 3.778333 4.072514 2.667565 2.149516 42 H 2.693495 3.888613 6.088760 5.900600 7.096769 43 H 2.770970 3.487046 5.207065 5.385753 6.700940 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487663 13.739079 13.958967 12.959265 11.629406 33 H 9.508095 10.859771 11.418587 10.730027 9.361358 34 H 8.930923 10.212558 10.597696 9.780847 8.437142 35 H 11.152669 12.179164 12.099210 10.973454 9.829104 36 H 6.252518 7.325333 7.314225 6.223274 4.923513 37 H 2.884883 4.218198 5.267031 5.308197 4.319898 38 H 1.084429 2.128854 3.384390 3.876452 3.408924 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300885 9.451872 9.560783 8.541514 7.253619 43 H 7.710212 8.960892 9.317954 8.508393 7.182893 31 32 33 34 35 31 C 0.000000 32 H 15.319621 0.000000 33 H 12.837289 4.164441 0.000000 34 H 11.983967 5.223549 3.852232 0.000000 35 H 13.306199 6.127074 7.329620 4.260525 0.000000 36 H 8.631925 6.781923 5.425936 4.510733 5.821343 37 H 6.598475 10.681990 7.213081 6.970222 10.069059 38 H 4.576446 12.487325 9.237005 8.839122 11.425769 39 H 2.672267 14.623631 11.576015 11.020458 13.141347 40 H 2.674152 13.303240 11.360615 10.303525 11.100519 41 H 4.593663 10.882752 8.935312 7.895427 8.977388 42 H 10.884588 4.586778 3.829323 4.541467 6.136478 43 H 10.692790 5.131887 2.758351 4.519478 7.238477 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607790 2.211026 0.000000 39 H 8.326327 4.659039 2.450596 0.000000 40 H 6.547834 6.333916 4.960889 4.306018 0.000000 41 H 4.114865 4.805118 4.303109 4.959284 2.478255 42 H 2.668565 7.062675 8.474421 10.385465 8.879477 43 H 3.314976 6.034946 7.672982 9.783303 9.040150 41 42 43 41 H 0.000000 42 H 6.513392 0.000000 43 H 6.670147 1.782829 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): 0.3167428 0.0585089 0.0553884 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 2805.6454052478 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000077 0.000044 -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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 859. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1786 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2482. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2836 2590. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000248 0.000000098 0.000000159 2 9 -0.000001535 -0.000000488 0.000000711 3 9 -0.000000619 -0.000000240 -0.000000487 4 8 -0.000000506 -0.000000138 -0.000000024 5 1 -0.000000579 -0.000000185 0.000000265 6 7 -0.000001448 -0.000000453 -0.000000726 7 7 -0.000001236 -0.000000395 -0.000000828 8 7 -0.000000946 -0.000000322 -0.000000726 9 7 0.000000559 0.000000202 0.000000025 10 7 0.000002549 0.000000826 0.000000480 11 6 -0.000001566 -0.000000541 -0.000000824 12 6 -0.000001172 -0.000000371 -0.000000594 13 6 -0.000000627 -0.000000195 -0.000000611 14 6 -0.000000435 -0.000000217 -0.000000201 15 6 -0.000000783 -0.000000235 0.000000062 16 6 -0.000001028 -0.000000359 0.000000301 17 6 -0.000001266 -0.000000385 0.000000444 18 6 -0.000001248 -0.000000360 0.000000365 19 6 -0.000001075 -0.000000440 -0.000000010 20 6 -0.000000772 -0.000000180 -0.000000137 21 6 -0.000000116 0.000000034 -0.000000247 22 6 0.000000109 -0.000000010 0.000000095 23 6 0.000000723 0.000000191 0.000000272 24 6 0.000000802 0.000000253 0.000000297 25 6 0.000001135 0.000000424 0.000000245 26 6 0.000001447 0.000000474 0.000000446 27 6 0.000001793 0.000000603 0.000000469 28 6 0.000001890 0.000000601 0.000000386 29 6 0.000001613 0.000000503 0.000000268 30 6 0.000001239 0.000000393 0.000000186 31 6 0.000002243 0.000000737 0.000000469 32 1 -0.000001807 -0.000000599 -0.000000917 33 1 -0.000000974 -0.000000330 -0.000000515 34 1 -0.000001064 -0.000000340 0.000000381 35 1 -0.000001480 -0.000000471 0.000000488 36 1 -0.000000071 -0.000000019 -0.000000216 37 1 0.000000820 0.000000252 0.000000414 38 1 0.000001391 0.000000473 0.000000500 39 1 0.000002039 0.000000665 0.000000575 40 1 0.000001651 0.000000538 0.000000190 41 1 0.000001021 0.000000331 0.000000095 42 1 -0.000000539 -0.000000180 -0.000000797 43 1 -0.000000381 -0.000000145 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002549 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000031 Search for a local minimum. Step number 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 25 45 DE= 2.27D-12 DEPred=-9.98D-12 R=-2.28D-01 Trust test=-2.28D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00074 0.00267 0.00401 0.00516 0.00687 Eigenvalues --- 0.01151 0.01500 0.01545 0.01716 0.01797 Eigenvalues --- 0.01830 0.01848 0.01921 0.02060 0.02075 Eigenvalues --- 0.02082 0.02122 0.02138 0.02144 0.02179 Eigenvalues --- 0.02181 0.02185 0.02210 0.02216 0.02245 Eigenvalues --- 0.02341 0.02386 0.02411 0.02470 0.02506 Eigenvalues --- 0.02533 0.03626 0.04822 0.04984 0.05496 Eigenvalues --- 0.05632 0.06261 0.06687 0.07095 0.07402 Eigenvalues --- 0.07703 0.08491 0.09346 0.11311 0.12775 Eigenvalues --- 0.14927 0.15714 0.15782 0.15893 0.15984 Eigenvalues --- 0.16000 0.16003 0.16008 0.16030 0.16121 Eigenvalues --- 0.16171 0.16201 0.18856 0.21832 0.22061 Eigenvalues --- 0.22620 0.22998 0.23235 0.23721 0.23780 Eigenvalues --- 0.23877 0.23953 0.24239 0.24839 0.24989 Eigenvalues --- 0.25069 0.25192 0.25587 0.25873 0.26333 Eigenvalues --- 0.27614 0.28419 0.32219 0.33069 0.34339 Eigenvalues --- 0.34476 0.34861 0.34976 0.35253 0.35327 Eigenvalues --- 0.35368 0.35391 0.35448 0.35534 0.35819 Eigenvalues --- 0.35848 0.35920 0.36287 0.37265 0.39925 Eigenvalues --- 0.40698 0.40714 0.41335 0.42017 0.42504 Eigenvalues --- 0.43188 0.44219 0.45178 0.45776 0.45958 Eigenvalues --- 0.46635 0.46687 0.46840 0.47534 0.48648 Eigenvalues --- 0.49317 0.50858 0.51727 0.52435 0.52546 Eigenvalues --- 0.53568 0.54201 0.54440 0.56244 0.57251 Eigenvalues --- 0.59916 0.65456 1.26893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.94894600D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38796 0.61204 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 -0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 -0.00000 0.00000 -0.00000 2.54549 R4 2.59569 -0.00000 -0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 0.00000 0.00000 -0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 0.00000 2.72192 R13 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 -0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 -0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 -0.00000 0.00000 2.95116 R22 2.79249 0.00000 -0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 -0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 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0.00000 -3.12760 D41 2.00499 -0.00000 0.00001 0.00000 0.00001 2.00500 D42 -1.08077 -0.00000 0.00000 0.00000 0.00001 -1.08076 D43 -2.17957 0.00000 0.00001 0.00000 0.00001 -2.17957 D44 1.01785 0.00000 0.00001 0.00000 0.00001 1.01786 D45 0.10033 -0.00000 -0.00001 -0.00000 -0.00001 0.10032 D46 -3.03403 -0.00000 -0.00001 -0.00000 -0.00001 -3.03404 D47 -1.94735 -0.00000 -0.00001 -0.00000 -0.00001 -1.94736 D48 1.20148 -0.00000 -0.00001 -0.00000 -0.00001 1.20147 D49 2.23811 -0.00000 -0.00001 -0.00000 -0.00001 2.23810 D50 -0.89625 -0.00000 -0.00001 -0.00000 -0.00001 -0.89626 D51 -3.10972 -0.00000 -0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 -0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 -0.00000 0.00000 3.06078 D55 0.05296 0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 -0.00000 -0.00000 0.00000 0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 0.00000 -0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 -0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 -0.00000 0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 -0.00000 -0.00000 -0.00000 -3.13903 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 -0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 -0.00000 -0.00000 -0.00000 3.05061 D69 3.06274 0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 -0.00000 -0.00000 -0.00000 -0.00000 -0.04073 D71 0.08283 -0.00000 0.00001 0.00000 0.00001 0.08284 D72 -3.11797 0.00000 0.00001 0.00000 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 -0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 -0.00001 0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09274 -0.00000 -0.00005 0.00000 -0.00005 -3.09279 D80 0.04966 -0.00000 -0.00005 0.00000 -0.00004 0.04961 D81 0.05915 -0.00000 -0.00005 0.00000 -0.00005 0.05910 D82 -3.08164 -0.00000 -0.00005 0.00000 -0.00005 -3.08169 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 -0.00000 0.00000 -0.00000 0.00725 D85 0.00218 0.00000 -0.00000 0.00000 -0.00000 0.00218 D86 -3.13514 -0.00000 -0.00000 -0.00000 -0.00000 -3.13515 D87 3.13886 0.00000 -0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13671 D94 -0.00361 0.00000 0.00000 -0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D98 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.617705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200628 5.357082 7.722678 2 9 0 -0.350325 7.417677 1.470746 3 9 0 2.953036 10.149579 4.813954 4 8 0 2.730511 5.925538 5.047784 5 1 0 1.785860 5.732434 4.980417 6 7 0 5.157763 6.088616 1.631130 7 7 0 4.905915 8.150336 2.525105 8 7 0 4.746080 7.199311 3.470549 9 7 0 1.883077 7.727620 8.746274 10 7 0 -0.105862 9.147190 15.942163 11 6 0 5.151229 7.434028 1.443934 12 6 0 4.894558 5.980226 2.920180 13 6 0 4.414733 7.548951 4.827992 14 6 0 2.915054 7.316998 5.135231 15 6 0 2.014598 8.094480 4.123515 16 6 0 1.193860 7.391058 3.236687 17 6 0 0.433603 8.105361 2.323383 18 6 0 0.416636 9.500923 2.307409 19 6 0 1.256357 10.198353 3.160836 20 6 0 2.045561 9.486273 4.024505 21 6 0 2.563429 7.842090 6.471009 22 6 0 2.206544 7.121618 7.593470 23 6 0 1.769019 5.504592 9.340600 24 6 0 1.643029 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069456 6.427818 12.128645 27 6 0 0.715385 6.893327 13.384779 28 6 0 0.558099 8.269106 13.595891 29 6 0 0.758870 9.171605 12.542466 30 6 0 1.112187 8.695745 11.291215 31 6 0 0.191983 8.753359 14.890243 32 1 0 5.338805 7.900879 0.486270 33 1 0 4.803951 5.067562 3.491069 34 1 0 1.168696 6.308312 3.199114 35 1 0 -0.299759 9.996169 1.651400 36 1 0 2.577580 8.920123 6.596197 37 1 0 1.618271 4.621558 9.947180 38 1 0 1.190716 5.359527 11.987090 39 1 0 0.561446 6.197750 14.202224 40 1 0 0.636716 10.236135 12.709721 41 1 0 1.268882 9.385407 10.469548 42 1 0 4.668680 8.597136 4.970095 43 1 0 4.999621 6.932011 5.514443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059750 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440847 4.571781 0.966537 0.000000 6 N 6.810782 5.668435 5.610936 4.194243 4.765954 7 N 6.491196 5.410779 3.612415 4.005749 4.648608 8 N 5.287130 5.479073 3.704568 2.858792 3.632401 9 N 2.601545 7.616920 4.740659 4.200532 4.262851 10 N 9.340490 14.576450 11.584416 11.709464 11.636109 11 C 7.241712 5.501644 4.854204 4.595993 5.169898 12 C 5.541620 5.628137 4.973870 3.035257 3.737644 13 C 4.252736 5.830447 2.983291 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525697 3.617749 2.362372 2.463963 2.523066 16 C 5.027401 2.346010 3.632066 2.790900 2.478325 17 C 6.310928 1.347013 4.090148 4.177293 3.810408 18 C 7.048347 2.372372 3.624479 5.064292 4.818844 19 C 6.718628 3.629048 2.369366 4.898026 4.851359 20 C 5.545336 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802820 2.867426 2.393043 2.697614 22 C 1.769270 6.641760 4.177501 2.861060 2.989122 23 C 1.680987 8.371745 6.593051 4.419268 4.366164 24 C 2.560208 8.510936 6.059647 4.890891 4.877311 25 C 3.989390 9.733953 7.067453 6.350243 6.312806 26 C 4.673176 10.797519 8.420457 7.290404 7.217614 27 C 6.051890 11.973089 9.437654 8.631502 8.551426 28 C 6.758137 12.188901 9.294855 9.125887 9.064683 29 C 6.313447 11.264527 8.093250 8.402058 8.370614 30 C 5.006579 10.010695 6.888924 7.019505 7.004371 31 C 8.181890 13.496705 10.540609 10.550577 10.481940 32 H 8.287621 5.793865 5.429309 5.613607 6.125596 33 H 4.976709 6.014258 5.568016 2.731050 3.430610 34 H 4.736281 2.554480 4.532870 2.450177 1.971185 35 H 8.039496 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197480 3.374687 3.660454 37 H 2.414237 9.140218 7.660980 5.190522 5.092235 38 H 4.382366 10.826092 8.803650 7.130589 7.041783 39 H 6.736331 12.822250 10.463091 9.411839 9.314367 40 H 7.149936 11.628952 8.228971 9.037173 9.019201 41 H 4.963955 9.352659 5.950301 6.595648 6.613776 42 H 4.915887 6.231130 2.319028 3.301511 4.064145 43 H 3.897572 6.723784 3.877104 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929588 6.025710 0.000000 10 N 15.552051 14.357196 13.523193 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516784 12 C 1.320105 2.205808 1.345778 6.787177 14.304052 13 C 3.592297 2.430270 1.440379 4.668420 12.104337 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639158 12.053423 16 C 4.470648 3.855153 3.565071 5.562720 12.891951 17 C 5.183065 4.477085 4.553502 6.595240 13.669221 18 C 5.880431 4.693091 5.039285 6.837693 13.649347 19 C 5.869489 4.232943 4.611761 6.139579 12.896624 20 C 5.192120 3.494933 3.581880 5.041266 12.115039 21 C 5.764518 4.599175 3.765620 2.377565 9.926287 22 C 6.732480 5.833798 4.842909 1.341949 8.896676 23 C 8.441599 7.955567 6.796504 2.303928 7.769449 24 C 8.857444 8.011276 6.991070 1.335947 6.853958 25 C 10.280553 9.321499 8.355856 2.435663 5.383671 26 C 11.270632 10.483963 9.437977 3.713745 4.829004 27 C 12.590891 11.707824 10.706638 4.855438 3.506360 28 C 13.002575 11.894533 11.009369 5.056437 2.591693 29 C 12.161921 10.889835 10.103835 4.214262 3.508034 30 C 10.792639 9.567368 8.752561 2.829887 4.828951 31 C 14.407078 13.246940 12.392105 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574541 13.992118 34 H 4.291793 4.220681 3.696652 5.770249 13.117509 35 H 6.712222 5.591914 6.049150 7.761980 14.317272 36 H 6.271097 4.752631 4.175316 2.554845 9.726228 37 H 9.156252 8.851445 7.640337 3.340646 7.706738 38 H 11.113727 10.541370 9.410467 4.073096 5.627620 39 H 13.385457 12.611190 11.562143 5.818471 3.488823 40 H 12.664002 11.238462 10.558005 4.853347 3.490832 41 H 10.203424 8.824262 8.115166 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772334 11.978526 43 H 3.976989 3.229433 2.076833 4.559668 11.819913 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560183 1.561687 0.000000 16 C 4.344719 3.973133 3.595999 2.563681 1.398169 17 C 4.845628 4.977196 4.736249 3.832180 2.395859 18 C 5.237748 5.729099 5.113542 4.359839 2.798179 19 C 5.075359 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825362 5.510702 3.564630 2.565755 3.608863 23 C 8.804510 7.156606 5.616301 4.720523 5.829735 24 C 9.012891 7.592358 5.670559 4.786020 5.750355 25 C 10.377926 9.017943 6.991398 6.156783 7.027247 26 C 11.482003 9.981361 8.108475 7.287298 8.231231 27 C 12.749621 11.305178 9.345246 8.548279 9.428772 28 C 13.017844 11.747963 9.605639 8.834280 9.585290 29 C 12.061899 10.948844 8.689733 7.934471 8.579964 30 C 10.717963 9.578862 7.348143 6.561053 7.249262 31 C 14.392288 13.156248 10.978666 10.229296 10.939766 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495382 3.750665 3.837862 2.795669 2.181849 35 H 6.026681 6.687191 6.189188 5.445186 3.883816 36 H 5.947937 5.246377 2.895133 2.195067 2.666981 37 H 9.627927 7.871388 6.526555 5.665853 6.792152 38 H 11.451958 9.813896 8.151107 7.331644 8.366275 39 H 13.615009 12.087501 10.224960 9.434117 10.358070 40 H 12.455946 11.492479 9.144180 8.431197 8.955902 41 H 10.017096 9.040671 6.715364 5.953414 6.518798 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541184 4.669932 4.969508 4.268215 2.992808 22 C 4.481037 5.646670 6.066903 5.478814 4.284276 23 C 6.414618 7.601886 8.201548 7.777127 6.647640 24 C 6.526750 7.604449 7.972072 7.378924 6.293458 25 C 7.832317 8.819838 9.068341 8.414734 7.409755 26 C 8.944844 9.968030 10.311491 9.730030 8.716881 27 C 10.171551 11.131168 11.384065 10.758478 9.803441 28 C 10.415770 11.274384 11.356374 10.634845 9.762452 29 C 9.484571 10.279704 10.246071 9.450750 8.620339 30 C 8.159921 9.012826 9.046595 8.269322 7.368934 31 C 11.775610 12.585874 12.607023 11.865913 11.047043 32 H 5.000528 5.241927 5.486750 5.394263 5.087046 33 H 4.300709 5.449005 6.348564 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849475 4.837428 3.896307 2.686478 37 H 7.271930 8.465376 9.144300 8.791250 7.676333 38 H 8.983133 10.074723 10.556826 10.065848 9.009081 39 H 11.048391 12.031716 12.345791 11.764352 10.798284 40 H 9.906727 10.604596 10.430584 9.569043 8.830635 41 H 7.503155 8.288318 8.207325 7.353796 6.492456 42 H 4.066166 5.018247 5.097706 4.181059 2.926680 43 H 4.459004 5.692814 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165190 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597216 7.805806 9.843004 10.006237 11.351954 33 H 4.647363 5.272131 6.604454 7.213966 8.658960 34 H 3.873377 4.587915 6.222878 6.566120 7.934745 35 H 6.005542 7.060651 9.142096 8.880158 9.914674 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202790 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872809 5.057083 4.651610 3.403793 40 H 6.954510 6.191979 5.917820 4.623419 3.405013 41 H 4.477276 3.778330 4.072516 2.667565 2.149516 42 H 2.693496 3.888620 6.088774 5.900613 7.096783 43 H 2.770973 3.487060 5.207091 5.385777 6.700965 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487680 13.739094 13.958972 12.959260 11.629400 33 H 9.508126 10.859801 11.418606 10.730034 9.361363 34 H 8.930883 10.212517 10.597666 9.780830 8.437129 35 H 11.152603 12.179094 12.099154 10.973419 9.829076 36 H 6.252521 7.325335 7.314223 6.223269 4.923507 37 H 2.884885 4.218202 5.267035 5.308202 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300915 9.451900 9.560796 8.541512 7.253614 43 H 7.710258 8.960936 9.317980 8.508400 7.182896 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837309 4.164441 0.000000 34 H 11.983936 5.223562 3.852243 0.000000 35 H 13.306139 6.127085 7.329625 4.260525 0.000000 36 H 8.631922 6.781919 5.425935 4.510730 5.821337 37 H 6.598480 10.682000 7.213102 6.970197 10.069024 38 H 4.576446 12.487352 9.237049 8.839072 11.425692 39 H 2.672267 14.623652 11.576054 11.020409 13.141265 40 H 2.674152 13.303226 11.360613 10.303516 11.100497 41 H 4.593662 10.882736 8.935304 7.895427 8.977383 42 H 10.884601 4.586778 3.829323 4.541473 6.136482 43 H 10.692816 5.131888 2.758351 4.519484 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607796 2.211026 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547826 6.333921 4.960889 4.306018 0.000000 41 H 4.114855 4.805122 4.303109 4.959284 2.478255 42 H 2.668562 7.062690 8.474465 10.385501 8.879462 43 H 3.314975 6.034971 7.673045 9.783358 9.040144 41 42 43 41 H 0.000000 42 H 6.513369 0.000000 43 H 6.670130 1.782829 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): 0.3167420 0.0585090 0.0553885 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 2805.6457718232 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000048 -0.000027 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1951 1834. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000219 0.000000061 0.000000196 2 9 -0.000001528 -0.000000485 0.000000725 3 9 -0.000000591 -0.000000199 -0.000000456 4 8 -0.000000531 -0.000000184 -0.000000013 5 1 -0.000000539 -0.000000166 0.000000277 6 7 -0.000001488 -0.000000505 -0.000000682 7 7 -0.000001231 -0.000000378 -0.000000843 8 7 -0.000000965 -0.000000338 -0.000000688 9 7 0.000000515 0.000000148 0.000000101 10 7 0.000002545 0.000000834 0.000000512 11 6 -0.000001538 -0.000000499 -0.000000819 12 6 -0.000001130 -0.000000395 -0.000000647 13 6 -0.000000588 -0.000000190 -0.000000613 14 6 -0.000000510 -0.000000186 -0.000000176 15 6 -0.000000780 -0.000000229 -0.000000015 16 6 -0.000001039 -0.000000329 0.000000281 17 6 -0.000001296 -0.000000406 0.000000438 18 6 -0.000001298 -0.000000433 0.000000311 19 6 -0.000001034 -0.000000328 0.000000029 20 6 -0.000000790 -0.000000261 -0.000000133 21 6 -0.000000123 -0.000000044 -0.000000119 22 6 0.000000193 0.000000081 0.000000008 23 6 0.000000675 0.000000242 0.000000314 24 6 0.000000787 0.000000258 0.000000207 25 6 0.000001170 0.000000363 0.000000269 26 6 0.000001474 0.000000484 0.000000397 27 6 0.000001828 0.000000584 0.000000466 28 6 0.000001882 0.000000629 0.000000390 29 6 0.000001582 0.000000521 0.000000251 30 6 0.000001228 0.000000395 0.000000199 31 6 0.000002251 0.000000726 0.000000432 32 1 -0.000001805 -0.000000595 -0.000000921 33 1 -0.000000971 -0.000000311 -0.000000516 34 1 -0.000001047 -0.000000341 0.000000398 35 1 -0.000001468 -0.000000469 0.000000468 36 1 -0.000000084 -0.000000028 -0.000000239 37 1 0.000000848 0.000000289 0.000000413 38 1 0.000001425 0.000000475 0.000000482 39 1 0.000002051 0.000000667 0.000000583 40 1 0.000001637 0.000000529 0.000000187 41 1 0.000001003 0.000000328 0.000000086 42 1 -0.000000541 -0.000000180 -0.000000798 43 1 -0.000000397 -0.000000136 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002545 RMS 0.000000792 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 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 25 46 DE= 3.77D-11 DEPred=-1.62D-11 R=-2.33D+00 Trust test=-2.33D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00069 0.00241 0.00412 0.00520 0.00705 Eigenvalues --- 0.01153 0.01496 0.01545 0.01715 0.01797 Eigenvalues --- 0.01829 0.01842 0.01909 0.02055 0.02075 Eigenvalues --- 0.02081 0.02124 0.02138 0.02144 0.02179 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02242 Eigenvalues --- 0.02337 0.02391 0.02409 0.02470 0.02506 Eigenvalues --- 0.02531 0.03620 0.04817 0.04983 0.05506 Eigenvalues --- 0.05770 0.06275 0.06692 0.07086 0.07405 Eigenvalues --- 0.07707 0.08491 0.09349 0.11352 0.12799 Eigenvalues --- 0.15018 0.15710 0.15790 0.15897 0.15989 Eigenvalues --- 0.16001 0.16005 0.16009 0.16031 0.16125 Eigenvalues --- 0.16177 0.16215 0.18900 0.21797 0.22061 Eigenvalues --- 0.22638 0.22998 0.23248 0.23727 0.23789 Eigenvalues --- 0.23882 0.23959 0.24249 0.24841 0.24997 Eigenvalues --- 0.25072 0.25194 0.25587 0.25871 0.26332 Eigenvalues --- 0.27613 0.28432 0.32216 0.33124 0.34340 Eigenvalues --- 0.34482 0.34869 0.34977 0.35254 0.35327 Eigenvalues --- 0.35368 0.35394 0.35448 0.35534 0.35818 Eigenvalues --- 0.35855 0.35925 0.36302 0.37303 0.39964 Eigenvalues --- 0.40666 0.40774 0.41330 0.42015 0.42504 Eigenvalues --- 0.43206 0.44275 0.45158 0.45793 0.45957 Eigenvalues --- 0.46639 0.46688 0.46844 0.47531 0.48702 Eigenvalues --- 0.49321 0.50942 0.51704 0.52438 0.52562 Eigenvalues --- 0.53577 0.54203 0.54457 0.56246 0.57255 Eigenvalues --- 0.59924 0.65475 1.26907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.61028337D-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: 0.71808 0.28192 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 0.00000 3.34344 R2 3.17660 -0.00000 -0.00000 0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49464 -0.00000 -0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 -0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 -0.00000 0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 -0.00000 0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 -0.00000 0.00000 2.53592 R14 2.52457 -0.00000 -0.00000 0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 -0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 -0.00000 0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 -0.00000 0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 -0.00000 0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 -0.00000 0.00000 2.61840 R29 2.06044 0.00000 -0.00000 0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 -0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.992364D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200622 5.357082 7.722677 2 9 0 -0.350318 7.417683 1.470735 3 9 0 2.953035 10.149580 4.813955 4 8 0 2.730504 5.925539 5.047783 5 1 0 1.785852 5.732437 4.980416 6 7 0 5.157763 6.088611 1.631135 7 7 0 4.905918 8.150332 2.525108 8 7 0 4.746079 7.199308 3.470552 9 7 0 1.883074 7.727620 8.746274 10 7 0 -0.105855 9.147187 15.942167 11 6 0 5.151232 7.434024 1.443938 12 6 0 4.894555 5.980223 2.920184 13 6 0 4.414730 7.548949 4.827994 14 6 0 2.915049 7.316999 5.135231 15 6 0 2.014598 8.094482 4.123512 16 6 0 1.193861 7.391062 3.236681 17 6 0 0.433608 8.105367 2.323376 18 6 0 0.416643 9.500928 2.307401 19 6 0 1.256362 10.198357 3.160832 20 6 0 2.045562 9.486275 4.024503 21 6 0 2.563423 7.842090 6.471008 22 6 0 2.206538 7.121618 7.593470 23 6 0 1.769016 5.504592 9.340600 24 6 0 1.643027 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068316 26 6 0 1.069473 6.427818 12.128650 27 6 0 0.715404 6.893327 13.384784 28 6 0 0.558103 8.269104 13.595893 29 6 0 0.758856 9.171603 12.542464 30 6 0 1.112172 8.695744 11.291213 31 6 0 0.191989 8.753356 14.890246 32 1 0 5.338811 7.900873 0.486274 33 1 0 4.803944 5.067559 3.491073 34 1 0 1.168696 6.308316 3.199108 35 1 0 -0.299749 9.996176 1.651390 36 1 0 2.577575 8.920124 6.596196 37 1 0 1.618267 4.621559 9.947179 38 1 0 1.190746 5.359529 11.987097 39 1 0 0.561478 6.197750 14.202233 40 1 0 0.636691 10.236132 12.709717 41 1 0 1.268854 9.385405 10.469543 42 1 0 4.668677 8.597134 4.970098 43 1 0 4.999614 6.932008 5.514447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059756 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440849 4.571780 0.966537 0.000000 6 N 6.810779 5.668432 5.610939 4.194242 4.765955 7 N 6.491193 5.410776 3.612417 4.005749 4.648609 8 N 5.287127 5.479071 3.704570 2.858792 3.632402 9 N 2.601545 7.616927 4.740658 4.200532 4.262851 10 N 9.340490 14.576464 11.584417 11.709464 11.636110 11 C 7.241709 5.501640 4.854207 4.595993 5.169899 12 C 5.541617 5.628134 4.973872 3.035257 3.737644 13 C 4.252733 5.830446 2.983292 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525699 3.617749 2.362372 2.463963 2.523067 16 C 5.027405 2.346010 3.632066 2.790900 2.478327 17 C 6.310932 1.347013 4.090148 4.177293 3.810410 18 C 7.048351 2.372372 3.624479 5.064292 4.818845 19 C 6.718631 3.629048 2.369366 4.898025 4.851359 20 C 5.545337 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802821 2.867426 2.393043 2.697613 22 C 1.769270 6.641765 4.177500 2.861060 2.989122 23 C 1.680987 8.371754 6.593051 4.419268 4.366165 24 C 2.560208 8.510945 6.059647 4.890891 4.877311 25 C 3.989390 9.733963 7.067453 6.350242 6.312806 26 C 4.673175 10.797536 8.420456 7.290403 7.217618 27 C 6.051890 11.973106 9.437653 8.631502 8.551429 28 C 6.758136 12.188913 9.294855 9.125887 9.064684 29 C 6.313447 11.264532 8.093251 8.402058 8.370613 30 C 5.006579 10.010699 6.888925 7.019505 7.004369 31 C 8.181890 13.496717 10.540610 10.550577 10.481941 32 H 8.287619 5.793861 5.429312 5.613607 6.125598 33 H 4.976704 6.014256 5.568018 2.731050 3.430610 34 H 4.736286 2.554481 4.532870 2.450176 1.971187 35 H 8.039501 2.585308 4.539378 6.106390 5.797552 36 H 3.755838 6.090996 2.197479 3.374687 3.660454 37 H 2.414237 9.140227 7.660980 5.190522 5.092236 38 H 4.382366 10.826114 8.803648 7.130588 7.041789 39 H 6.736331 12.822271 10.463090 9.411839 9.314371 40 H 7.149935 11.628953 8.228973 9.037173 9.019198 41 H 4.963955 9.352657 5.950303 6.595648 6.613772 42 H 4.915885 6.231128 2.319029 3.301511 4.064145 43 H 3.897567 6.723783 3.877105 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002197 6.929587 6.025708 0.000000 10 N 15.552049 14.357195 13.523190 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516782 12 C 1.320105 2.205808 1.345778 6.787175 14.304048 13 C 3.592297 2.430270 1.440379 4.668418 12.104333 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484970 3.304201 2.947657 4.639161 12.053427 16 C 4.470646 3.855151 3.565069 5.562725 12.891959 17 C 5.183063 4.477083 4.553500 6.595246 13.669232 18 C 5.880430 4.693090 5.039284 6.837699 13.649358 19 C 5.869489 4.232943 4.611761 6.139583 12.896633 20 C 5.192121 3.494934 3.581881 5.041269 12.115044 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732479 5.833797 4.842907 1.341949 8.896676 23 C 8.441595 7.955565 6.796501 2.303928 7.769449 24 C 8.857442 8.011274 6.991067 1.335947 6.853958 25 C 10.280550 9.321497 8.355853 2.435663 5.383671 26 C 11.270626 10.483958 9.437970 3.713744 4.829004 27 C 12.590886 11.707819 10.706632 4.855437 3.506360 28 C 13.002572 11.894532 11.009366 5.056437 2.591693 29 C 12.161922 10.889836 10.103835 4.214263 3.508034 30 C 10.792639 9.567370 8.752562 2.829888 4.828951 31 C 14.407075 13.246939 12.392103 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955431 16.434181 33 H 2.151071 3.232179 2.132633 6.574538 13.992114 34 H 4.291790 4.220678 3.696649 5.770253 13.117517 35 H 6.712220 5.591913 6.049148 7.761987 14.317286 36 H 6.271098 4.752632 4.175316 2.554845 9.726229 37 H 9.156248 8.851442 7.640334 3.340646 7.706737 38 H 11.113718 10.541362 9.410458 4.073095 5.627621 39 H 13.385449 12.611184 11.562135 5.818470 3.488823 40 H 12.664005 11.238466 10.558008 4.853347 3.490832 41 H 10.203427 8.824267 8.115170 2.468840 5.647671 42 H 4.204827 2.496776 2.051474 4.772332 11.978523 43 H 3.976989 3.229433 2.076833 4.559664 11.819907 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560183 1.561687 0.000000 16 C 4.344716 3.973132 3.595998 2.563681 1.398169 17 C 4.845626 4.977194 4.736248 3.832179 2.395859 18 C 5.237747 5.729098 5.113542 4.359839 2.798179 19 C 5.075359 5.575573 4.446805 3.866744 2.434741 20 C 4.529485 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423973 22 C 6.825361 5.510700 3.564628 2.565755 3.608865 23 C 8.804508 7.156602 5.616298 4.720523 5.829738 24 C 9.012889 7.592355 5.670555 4.786020 5.750358 25 C 10.377924 9.017940 6.991395 6.156783 7.027251 26 C 11.481998 9.981354 8.108468 7.287298 8.231237 27 C 12.749617 11.305172 9.345240 8.548279 9.428777 28 C 13.017842 11.747960 9.605636 8.834281 9.585295 29 C 12.061900 10.948844 8.689733 7.934471 8.579967 30 C 10.717965 9.578862 7.348144 6.561053 7.249263 31 C 14.392287 13.156244 10.978663 10.229296 10.939770 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495379 3.750662 3.837861 2.795668 2.181849 35 H 6.026679 6.687190 6.189188 5.445186 3.883816 36 H 5.947938 5.246378 2.895133 2.195067 2.666982 37 H 9.627924 7.871384 6.526551 5.665853 6.792155 38 H 11.451951 9.813886 8.151097 7.331642 8.366281 39 H 13.615002 12.087493 10.224951 9.434116 10.358077 40 H 12.455949 11.492481 9.144183 8.431198 8.955903 41 H 10.017100 9.040674 6.715369 5.953415 6.518798 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541186 4.669934 4.969510 4.268216 2.992809 22 C 4.481040 5.646674 6.066907 5.478817 4.284277 23 C 6.414623 7.601893 8.201554 7.777131 6.647643 24 C 6.526756 7.604457 7.972079 7.378929 6.293461 25 C 7.832324 8.819846 9.068349 8.414740 7.409758 26 C 8.944855 9.968044 10.311505 9.730039 8.716886 27 C 10.171561 11.131182 11.384079 10.758488 9.803446 28 C 10.415778 11.274394 11.356384 10.634853 9.762456 29 C 9.484575 10.279709 10.246077 9.450755 8.620342 30 C 8.159923 9.012830 9.046599 8.269325 7.368937 31 C 11.775617 12.585885 12.607034 11.865921 11.047048 32 H 5.000526 5.241925 5.486749 5.394263 5.087047 33 H 4.300708 5.449003 6.348563 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941958 4.849476 4.837429 3.896307 2.686479 37 H 7.271936 8.465383 9.144307 8.791255 7.676336 38 H 8.983146 10.074740 10.556843 10.065859 9.009086 39 H 11.048404 12.031733 12.345808 11.764364 10.798290 40 H 9.906729 10.604598 10.430586 9.569046 8.830637 41 H 7.503154 8.288316 8.207324 7.353796 6.492456 42 H 4.066164 5.018245 5.097705 4.181059 2.926679 43 H 4.459003 5.692813 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471990 5.548943 4.971854 3.755162 2.420694 30 C 5.105804 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621182 5.691925 4.221625 32 H 6.597217 7.805805 9.843001 10.006236 11.351953 33 H 4.647362 5.272128 6.604449 7.213962 8.658956 34 H 3.873378 4.587918 6.222884 6.566126 7.934751 35 H 6.005544 7.060656 9.142104 8.880167 9.914685 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202789 4.841565 2.712819 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954511 6.191979 5.917819 4.623419 3.405013 41 H 4.477277 3.778330 4.072515 2.667565 2.149516 42 H 2.693495 3.888619 6.088771 5.900610 7.096780 43 H 2.770972 3.487057 5.207084 5.385771 6.700959 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487676 13.739090 13.958971 12.959262 11.629402 33 H 9.508118 10.859793 11.418601 10.730033 9.361362 34 H 8.930893 10.212528 10.597673 9.780833 8.437131 35 H 11.152620 12.179111 12.099167 10.973425 9.829081 36 H 6.252520 7.325334 7.314223 6.223270 4.923509 37 H 2.884885 4.218201 5.267034 5.308201 4.319901 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300908 9.451893 9.560794 8.541513 7.253616 43 H 7.710247 8.960925 9.317974 8.508399 7.182897 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837304 4.164441 0.000000 34 H 11.983943 5.223558 3.852240 0.000000 35 H 13.306153 6.127083 7.329624 4.260525 0.000000 36 H 8.631923 6.781920 5.425935 4.510731 5.821339 37 H 6.598479 10.681998 7.213097 6.970203 10.069032 38 H 4.576446 12.487345 9.237038 8.839086 11.425712 39 H 2.672267 14.623647 11.576044 11.020422 13.141286 40 H 2.674152 13.303230 11.360614 10.303517 11.100500 41 H 4.593662 10.882741 8.935307 7.895425 8.977382 42 H 10.884598 4.586778 3.829323 4.541472 6.136481 43 H 10.692810 5.131888 2.758351 4.519483 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607794 2.211026 0.000000 39 H 8.326329 4.659041 2.450596 0.000000 40 H 6.547828 6.333920 4.960889 4.306018 0.000000 41 H 4.114858 4.805121 4.303109 4.959284 2.478255 42 H 2.668563 7.062687 8.474454 10.385492 8.879467 43 H 3.314975 6.034965 7.673029 9.783344 9.040147 41 42 43 41 H 0.000000 42 H 6.513376 0.000000 43 H 6.670136 1.782829 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): 0.3167422 0.0585090 0.0553885 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 2805.6456881832 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000013 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3397 2694. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3200 1141. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 4 cycles NFock= 4 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 0.000000200 0.000000057 0.000000282 2 9 -0.000001523 -0.000000484 0.000000729 3 9 -0.000000553 -0.000000164 -0.000000430 4 8 -0.000000515 -0.000000165 -0.000000007 5 1 -0.000000567 -0.000000179 0.000000272 6 7 -0.000001495 -0.000000470 -0.000000711 7 7 -0.000001229 -0.000000408 -0.000000822 8 7 -0.000000979 -0.000000322 -0.000000670 9 7 0.000000495 0.000000099 0.000000131 10 7 0.000002550 0.000000822 0.000000476 11 6 -0.000001536 -0.000000533 -0.000000833 12 6 -0.000001120 -0.000000362 -0.000000635 13 6 -0.000000580 -0.000000202 -0.000000635 14 6 -0.000000493 -0.000000164 -0.000000215 15 6 -0.000000736 -0.000000357 0.000000050 16 6 -0.000001055 -0.000000331 0.000000261 17 6 -0.000001304 -0.000000445 0.000000434 18 6 -0.000001344 -0.000000535 0.000000264 19 6 -0.000001062 -0.000000044 -0.000000005 20 6 -0.000000769 -0.000000351 -0.000000102 21 6 -0.000000134 -0.000000052 -0.000000102 22 6 0.000000190 0.000000068 0.000000064 23 6 0.000000680 0.000000268 0.000000249 24 6 0.000000804 0.000000271 0.000000140 25 6 0.000001182 0.000000364 0.000000256 26 6 0.000001471 0.000000499 0.000000368 27 6 0.000001821 0.000000527 0.000000451 28 6 0.000001892 0.000000591 0.000000361 29 6 0.000001608 0.000000559 0.000000196 30 6 0.000001249 0.000000368 0.000000178 31 6 0.000002218 0.000000776 0.000000564 32 1 -0.000001808 -0.000000595 -0.000000918 33 1 -0.000000970 -0.000000325 -0.000000509 34 1 -0.000001047 -0.000000330 0.000000400 35 1 -0.000001471 -0.000000457 0.000000475 36 1 -0.000000084 -0.000000019 -0.000000243 37 1 0.000000856 0.000000322 0.000000391 38 1 0.000001407 0.000000477 0.000000483 39 1 0.000002033 0.000000669 0.000000586 40 1 0.000001645 0.000000547 0.000000202 41 1 0.000001013 0.000000326 0.000000105 42 1 -0.000000543 -0.000000178 -0.000000795 43 1 -0.000000395 -0.000000136 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002550 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000029 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 25 47 DE= 1.96D-11 DEPred=-1.99D-12 R=-9.81D+00 Trust test=-9.81D+00 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00072 0.00264 0.00398 0.00516 0.00684 Eigenvalues --- 0.01147 0.01499 0.01545 0.01715 0.01797 Eigenvalues --- 0.01830 0.01842 0.01923 0.02061 0.02075 Eigenvalues --- 0.02082 0.02121 0.02138 0.02144 0.02179 Eigenvalues --- 0.02182 0.02185 0.02210 0.02216 0.02247 Eigenvalues --- 0.02342 0.02393 0.02411 0.02471 0.02506 Eigenvalues --- 0.02532 0.03630 0.04825 0.04983 0.05502 Eigenvalues --- 0.05667 0.06263 0.06687 0.07094 0.07406 Eigenvalues --- 0.07727 0.08491 0.09344 0.11282 0.12784 Eigenvalues --- 0.14954 0.15715 0.15773 0.15891 0.15985 Eigenvalues --- 0.15999 0.16005 0.16009 0.16032 0.16129 Eigenvalues --- 0.16172 0.16209 0.18853 0.21832 0.22062 Eigenvalues --- 0.22630 0.22996 0.23233 0.23720 0.23782 Eigenvalues --- 0.23882 0.23955 0.24246 0.24840 0.24984 Eigenvalues --- 0.25074 0.25197 0.25601 0.25872 0.26331 Eigenvalues --- 0.27614 0.28416 0.32219 0.33091 0.34329 Eigenvalues --- 0.34456 0.34858 0.34974 0.35252 0.35327 Eigenvalues --- 0.35368 0.35392 0.35448 0.35534 0.35814 Eigenvalues --- 0.35856 0.35923 0.36294 0.37260 0.39955 Eigenvalues --- 0.40689 0.40786 0.41318 0.42032 0.42502 Eigenvalues --- 0.43197 0.44246 0.45079 0.45747 0.45966 Eigenvalues --- 0.46636 0.46695 0.46848 0.47545 0.48702 Eigenvalues --- 0.49353 0.50864 0.51764 0.52442 0.52564 Eigenvalues --- 0.53569 0.54164 0.54452 0.56259 0.57252 Eigenvalues --- 0.59921 0.65486 1.26889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-8.94363091D-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= 7.15732626D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 -0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95353 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93545 A26 1.84575 -0.00000 0.00000 -0.00000 -0.00000 1.84575 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 0.00000 0.00000 0.00000 0.00000 2.08158 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06680 A40 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15368 A43 2.22806 0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 -0.00000 0.00000 0.00000 0.00000 2.23402 A52 1.99488 0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 -0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08080 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00001 0.00001 3.13744 D5 -2.86443 -0.00000 0.00000 0.00001 0.00001 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76029 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 -0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78169 D21 -0.33353 0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41286 D23 -1.31344 -0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 -0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00001 -0.00001 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11925 0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 0.00000 0.00000 0.00000 0.00000 1.16569 D39 -0.04184 -0.00000 0.00000 0.00001 0.00001 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 0.00000 0.00000 0.00001 0.00001 2.00501 D42 -1.08076 -0.00000 0.00000 0.00001 0.00001 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17956 D44 1.01786 -0.00000 0.00000 0.00001 0.00001 1.01786 D45 0.10032 -0.00000 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0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05060 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00001 0.00001 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 -0.00001 -0.00001 -3.13205 D78 -0.00019 -0.00000 0.00000 -0.00001 -0.00001 -0.00020 D79 -3.09277 -0.00000 0.00000 -0.00007 -0.00007 -3.09284 D80 0.04963 -0.00000 0.00000 -0.00007 -0.00007 0.04956 D81 0.05911 -0.00000 0.00000 -0.00007 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D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-8.343775D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200653 5.357080 7.722683 2 9 0 -0.350348 7.417650 1.470782 3 9 0 2.953033 10.149577 4.813949 4 8 0 2.730539 5.925535 5.047788 5 1 0 1.785889 5.732424 4.980422 6 7 0 5.157762 6.088632 1.631115 7 7 0 4.905909 8.150350 2.525092 8 7 0 4.746085 7.199324 3.470537 9 7 0 1.883090 7.727618 8.746275 10 7 0 -0.105887 9.147199 15.942151 11 6 0 5.151220 7.434044 1.443920 12 6 0 4.894565 5.980241 2.920167 13 6 0 4.414746 7.548962 4.827982 14 6 0 2.915070 7.316997 5.135232 15 6 0 2.014600 8.094471 4.123524 16 6 0 1.193856 7.391043 3.236706 17 6 0 0.433585 8.105341 2.323409 18 6 0 0.416610 9.500902 2.307433 19 6 0 1.256336 10.198340 3.160850 20 6 0 2.045554 9.486264 4.024511 21 6 0 2.563447 7.842088 6.471011 22 6 0 2.206563 7.121615 7.593473 23 6 0 1.769036 5.504590 9.340602 24 6 0 1.643038 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068312 26 6 0 1.069390 6.427815 12.128628 27 6 0 0.715312 6.893326 13.384758 28 6 0 0.558087 8.269110 13.595883 29 6 0 0.758925 9.171613 12.542473 30 6 0 1.112248 8.695750 11.291225 31 6 0 0.191964 8.753366 14.890232 32 1 0 5.338787 7.900896 0.486255 33 1 0 4.803966 5.067576 3.491056 34 1 0 1.168697 6.308297 3.199135 35 1 0 -0.299796 9.996143 1.651432 36 1 0 2.577596 8.920122 6.596198 37 1 0 1.618292 4.621556 9.947182 38 1 0 1.190597 5.359520 11.987062 39 1 0 0.561319 6.197747 14.202192 40 1 0 0.636819 10.236147 12.709738 41 1 0 1.268994 9.385414 10.469570 42 1 0 4.668684 8.597150 4.970083 43 1 0 4.999643 6.932028 5.514430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059733 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236356 0.000000 5 H 2.798733 4.440842 4.571781 0.966537 0.000000 6 N 6.810790 5.668446 5.610930 4.194242 4.765949 7 N 6.491203 5.410791 3.612409 4.005750 4.648606 8 N 5.287139 5.479080 3.704563 2.858791 3.632398 9 N 2.601545 7.616897 4.740659 4.200533 4.262850 10 N 9.340491 14.576406 11.584413 11.709465 11.636107 11 C 7.241719 5.501658 4.854199 4.595994 5.169895 12 C 5.541629 5.628142 4.973864 3.035255 3.737637 13 C 4.252746 5.830451 2.983287 2.349549 3.199052 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525690 3.617749 2.362372 2.463963 2.523064 16 C 5.027389 2.346010 3.632067 2.790901 2.478320 17 C 6.310913 1.347013 4.090148 4.177294 3.810404 18 C 7.048334 2.372372 3.624478 5.064293 4.818841 19 C 6.718620 3.629049 2.369366 4.898027 4.851358 20 C 5.545331 4.067068 1.373577 3.767637 3.882333 21 C 2.805988 5.802813 2.867427 2.393043 2.697616 22 C 1.769270 6.641745 4.177501 2.861061 2.989122 23 C 1.680986 8.371718 6.593052 4.419269 4.366161 24 C 2.560208 8.510907 6.059648 4.890892 4.877309 25 C 3.989391 9.733919 7.067453 6.350243 6.312803 26 C 4.673177 10.797459 8.420460 7.290404 7.217602 27 C 6.051891 11.973028 9.437655 8.631503 8.551415 28 C 6.758138 12.188861 9.294852 9.125888 9.064681 29 C 6.313447 11.264511 8.093244 8.402058 8.370621 30 C 5.006579 10.010686 6.888919 7.019506 7.004379 31 C 8.181891 13.496662 10.540606 10.550578 10.481938 32 H 8.287628 5.793883 5.429303 5.613608 6.125594 33 H 4.976718 6.014260 5.568010 2.731045 3.430601 34 H 4.736268 2.554480 4.532870 2.450179 1.971177 35 H 8.039480 2.585308 4.539378 6.106391 5.797548 36 H 3.755838 6.090991 2.197481 3.374687 3.660457 37 H 2.414236 9.140188 7.660981 5.190522 5.092231 38 H 4.382368 10.826013 8.803656 7.130590 7.041763 39 H 6.736332 12.822172 10.463095 9.411839 9.314351 40 H 7.149936 11.628953 8.228962 9.037174 9.019213 41 H 4.963955 9.352676 5.950292 6.595649 6.613793 42 H 4.915897 6.231133 2.319023 3.301511 4.064145 43 H 3.897588 6.723788 3.877101 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002203 6.929592 6.025715 0.000000 10 N 15.552060 14.357202 13.523202 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005701 15.516790 12 C 1.320105 2.205808 1.345778 6.787182 14.304062 13 C 3.592297 2.430270 1.440379 4.668427 12.104347 14 C 4.337901 3.386849 2.477433 3.777991 11.369490 15 C 4.484970 3.304205 2.947658 4.639149 12.053408 16 C 4.470654 3.855163 3.565076 5.562704 12.891925 17 C 5.183072 4.477095 4.553507 6.595221 13.669185 18 C 5.880435 4.693098 5.039288 6.837674 13.649309 19 C 5.869490 4.232945 4.611762 6.139565 12.896597 20 C 5.192118 3.494933 3.581878 5.041258 12.115023 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732484 5.833802 4.842914 1.341949 8.896675 23 C 8.441609 7.955576 6.796515 2.303928 7.769451 24 C 8.857453 8.011283 6.991079 1.335947 6.853958 25 C 10.280561 9.321506 8.355866 2.435663 5.383672 26 C 11.270652 10.483983 9.438000 3.713746 4.829004 27 C 12.590910 11.707842 10.706659 4.855438 3.506360 28 C 13.002583 11.894539 11.009378 5.056436 2.591693 29 C 12.161919 10.889829 10.103831 4.214260 3.508034 30 C 10.792635 9.567361 8.752555 2.829885 4.828951 31 C 14.407086 13.246946 12.392114 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955434 16.434186 33 H 2.151071 3.232179 2.132633 6.574547 13.992131 34 H 4.291804 4.220693 3.696660 5.770233 13.117484 35 H 6.712227 5.591922 6.049153 7.761958 14.317226 36 H 6.271095 4.752630 4.175314 2.554845 9.726226 37 H 9.156261 8.851453 7.640348 3.340646 7.706743 38 H 11.113759 10.541401 9.410503 4.073099 5.627620 39 H 13.385483 12.611216 11.562173 5.818472 3.488823 40 H 12.663992 11.238446 10.557992 4.853344 3.490833 41 H 10.203409 8.824242 8.115147 2.468835 5.647671 42 H 4.204826 2.496775 2.051474 4.772342 11.978537 43 H 3.976990 3.229432 2.076833 4.559681 11.819932 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317390 3.257581 1.548301 0.000000 15 C 4.177897 3.769912 2.560184 1.561687 0.000000 16 C 4.344728 3.973136 3.596002 2.563682 1.398170 17 C 4.845639 4.977199 4.736252 3.832180 2.395859 18 C 5.237756 5.729100 5.113544 4.359839 2.798179 19 C 5.075362 5.575571 4.446806 3.866745 2.434742 20 C 4.529484 4.650661 3.164139 2.587562 1.395654 21 C 5.668749 4.637788 2.492543 1.477722 2.423969 22 C 6.825366 5.510706 3.564637 2.565756 3.608856 23 C 8.804519 7.156617 5.616313 4.720524 5.829725 24 C 9.012898 7.592368 5.670570 4.786021 5.750344 25 C 10.377933 9.017953 6.991409 6.156783 7.027235 26 C 11.482022 9.981384 8.108502 7.287301 8.231212 27 C 12.749639 11.305200 9.345271 8.548281 9.428752 28 C 13.017850 11.747973 9.605650 8.834280 9.585276 29 C 12.061894 10.948842 8.689729 7.934468 8.579957 30 C 10.717958 9.578858 7.348137 6.561050 7.249256 31 C 14.392294 13.156258 10.978676 10.229295 10.939751 32 H 1.081783 3.132121 4.452899 5.275257 4.931269 33 H 3.148258 1.080315 2.845372 3.366176 4.164454 34 H 4.495395 3.750672 3.837868 2.795670 2.181849 35 H 6.026689 6.687193 6.189190 5.445186 3.883816 36 H 5.947935 5.246375 2.895131 2.195066 2.666979 37 H 9.627935 7.871399 6.526566 5.665853 6.792142 38 H 11.451988 9.813932 8.151148 7.331650 8.366252 39 H 13.615033 12.087531 10.224993 9.434120 10.358047 40 H 12.455932 11.492468 9.144165 8.431192 8.955899 41 H 10.017079 9.040655 6.715342 5.953408 6.518801 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765346 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809016 2.399765 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541179 4.669926 4.969503 4.268211 2.992806 22 C 4.481025 5.646657 6.066890 5.478805 4.284270 23 C 6.414600 7.601863 8.201526 7.777113 6.647632 24 C 6.526731 7.604425 7.972049 7.378908 6.293449 25 C 7.832295 8.819809 9.068312 8.414714 7.409743 26 C 8.944807 9.967981 10.311443 9.729997 8.716864 27 C 10.171514 11.131118 11.384016 10.758445 9.803423 28 C 10.415746 11.274351 11.356339 10.634820 9.762437 29 C 9.484561 10.279691 10.246056 9.450738 8.620330 30 C 8.159914 9.012818 9.046585 8.269313 7.368928 31 C 11.775584 12.585839 12.606987 11.865886 11.047028 32 H 5.000539 5.241940 5.486760 5.394267 5.087046 33 H 4.300709 5.449004 6.348562 6.246555 5.236241 34 H 1.083690 2.129941 3.399043 3.891218 3.398470 35 H 3.395679 2.136477 1.090339 2.177332 3.375225 36 H 3.941954 4.849471 4.837424 3.896304 2.686477 37 H 7.271911 8.465352 9.144278 8.791236 7.676325 38 H 8.983086 10.074660 10.556767 10.065809 9.009061 39 H 11.048345 12.031654 12.345731 11.764311 10.798263 40 H 9.906727 10.604596 10.430581 9.569038 8.830629 41 H 7.503165 8.288331 8.207337 7.353802 6.492457 42 H 4.066168 5.018249 5.097706 4.181059 2.926678 43 H 4.459006 5.692816 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726749 3.019095 2.506616 1.400876 27 C 7.219118 5.984558 4.403876 3.775226 2.420138 28 C 7.414015 6.329546 5.216932 4.262304 2.791980 29 C 6.471985 5.548941 4.971856 3.755162 2.420694 30 C 5.105799 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621185 5.691926 4.221626 32 H 6.597217 7.805809 9.843011 10.006243 11.351960 33 H 4.647362 5.272135 6.604466 7.213976 8.658972 34 H 3.873372 4.587903 6.222859 6.566101 7.934723 35 H 6.005536 7.060637 9.142070 8.880131 9.914641 36 H 1.085371 2.089700 4.455488 3.866105 4.926004 37 H 4.832071 3.483720 1.081856 2.240736 2.943589 38 H 6.202796 4.841569 2.712819 2.746668 2.167436 39 H 8.153743 6.872811 5.057084 4.651610 3.403793 40 H 6.954504 6.191976 5.917822 4.623419 3.405013 41 H 4.477269 3.778327 4.072518 2.667565 2.149516 42 H 2.693497 3.888627 6.088787 5.900625 7.096795 43 H 2.770976 3.487071 5.207110 5.385795 6.700985 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487697 13.739109 13.958977 12.959254 11.629394 33 H 9.508152 10.859825 11.418618 10.730034 9.361360 34 H 8.930845 10.212480 10.597642 9.780821 8.437123 35 H 11.152545 12.179034 12.099113 10.973400 9.829064 36 H 6.252524 7.325337 7.314221 6.223263 4.923501 37 H 2.884887 4.218204 5.267040 5.308207 4.319906 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397014 3.874970 3.394902 2.145416 1.084123 42 H 8.300946 9.451927 9.560808 8.541506 7.253606 43 H 7.710301 8.960975 9.317999 8.508397 7.182891 31 32 33 34 35 31 C 0.000000 32 H 15.319630 0.000000 33 H 12.837321 4.164441 0.000000 34 H 11.983911 5.223576 3.852245 0.000000 35 H 13.306095 6.127097 7.329624 4.260524 0.000000 36 H 8.631920 6.781917 5.425932 4.510727 5.821333 37 H 6.598485 10.682008 7.213114 6.970177 10.068998 38 H 4.576445 12.487379 9.237087 8.839023 11.425620 39 H 2.672267 14.623674 11.576086 11.020362 13.141191 40 H 2.674152 13.303212 11.360604 10.303517 11.100494 41 H 4.593662 10.882720 8.935290 7.895437 8.977397 42 H 10.884612 4.586777 3.829323 4.541477 6.136483 43 H 10.692835 5.131887 2.758353 4.519489 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607803 2.211023 0.000000 39 H 8.326334 4.659043 2.450595 0.000000 40 H 6.547817 6.333927 4.960889 4.306018 0.000000 41 H 4.114844 4.805126 4.303109 4.959283 2.478254 42 H 2.668560 7.062702 8.474511 10.385539 8.879443 43 H 3.314974 6.034990 7.673108 9.783409 9.040127 41 42 43 41 H 0.000000 42 H 6.513341 0.000000 43 H 6.670102 1.782829 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): 0.3167413 0.0585091 0.0553886 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 2805.6460424504 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000067 -0.000038 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 3450 2645. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000249 0.000000074 0.000000103 2 9 -0.000001525 -0.000000464 0.000000722 3 9 -0.000000631 -0.000000226 -0.000000531 4 8 -0.000000434 -0.000000164 0.000000013 5 1 -0.000000609 -0.000000153 0.000000290 6 7 -0.000001602 -0.000000495 -0.000000700 7 7 -0.000001116 -0.000000375 -0.000000825 8 7 -0.000001102 -0.000000327 -0.000000717 9 7 0.000000510 0.000000204 0.000000104 10 7 0.000002558 0.000000817 0.000000462 11 6 -0.000001562 -0.000000500 -0.000000806 12 6 -0.000000923 -0.000000390 -0.000000576 13 6 -0.000000587 -0.000000205 -0.000000610 14 6 -0.000000611 -0.000000176 -0.000000217 15 6 -0.000000759 -0.000000209 -0.000000002 16 6 -0.000001082 -0.000000356 0.000000272 17 6 -0.000001282 -0.000000324 0.000000463 18 6 -0.000001241 -0.000000402 0.000000317 19 6 -0.000001069 -0.000000587 0.000000002 20 6 -0.000000788 -0.000000112 -0.000000079 21 6 -0.000000098 -0.000000059 -0.000000153 22 6 0.000000215 0.000000083 -0.000000029 23 6 0.000000628 0.000000194 0.000000394 24 6 0.000000752 0.000000264 0.000000254 25 6 0.000001194 0.000000384 0.000000268 26 6 0.000001462 0.000000513 0.000000425 27 6 0.000001847 0.000000620 0.000000433 28 6 0.000001891 0.000000616 0.000000348 29 6 0.000001570 0.000000477 0.000000266 30 6 0.000001232 0.000000383 0.000000201 31 6 0.000002227 0.000000761 0.000000510 32 1 -0.000001804 -0.000000596 -0.000000933 33 1 -0.000000969 -0.000000329 -0.000000529 34 1 -0.000001043 -0.000000350 0.000000375 35 1 -0.000001473 -0.000000461 0.000000477 36 1 -0.000000083 -0.000000026 -0.000000221 37 1 0.000000845 0.000000261 0.000000458 38 1 0.000001455 0.000000436 0.000000451 39 1 0.000002055 0.000000667 0.000000600 40 1 0.000001624 0.000000537 0.000000196 41 1 0.000000996 0.000000334 0.000000068 42 1 -0.000000542 -0.000000172 -0.000000788 43 1 -0.000000374 -0.000000167 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002558 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000035 Search for a local minimum. Step number 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 25 48 DE= -2.32D-11 DEPred=-8.34D-12 R= 2.78D+00 Trust test= 2.78D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 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 --- 0.00071 0.00235 0.00406 0.00519 0.00699 Eigenvalues --- 0.01147 0.01494 0.01545 0.01715 0.01797 Eigenvalues --- 0.01828 0.01839 0.01912 0.02057 0.02075 Eigenvalues --- 0.02081 0.02124 0.02138 0.02144 0.02179 Eigenvalues --- 0.02180 0.02186 0.02210 0.02217 0.02244 Eigenvalues --- 0.02339 0.02397 0.02409 0.02471 0.02507 Eigenvalues --- 0.02530 0.03626 0.04819 0.04979 0.05505 Eigenvalues --- 0.05775 0.06276 0.06693 0.07090 0.07407 Eigenvalues --- 0.07722 0.08491 0.09344 0.11339 0.12799 Eigenvalues --- 0.15003 0.15710 0.15784 0.15899 0.15989 Eigenvalues --- 0.15999 0.16006 0.16010 0.16032 0.16134 Eigenvalues --- 0.16177 0.16211 0.18880 0.21801 0.22062 Eigenvalues --- 0.22646 0.22997 0.23251 0.23721 0.23794 Eigenvalues --- 0.23890 0.23962 0.24248 0.24838 0.24991 Eigenvalues --- 0.25077 0.25196 0.25599 0.25870 0.26301 Eigenvalues --- 0.27616 0.28428 0.32212 0.33144 0.34332 Eigenvalues --- 0.34484 0.34860 0.34975 0.35252 0.35328 Eigenvalues --- 0.35368 0.35392 0.35449 0.35535 0.35819 Eigenvalues --- 0.35859 0.35927 0.36306 0.37262 0.39968 Eigenvalues --- 0.40654 0.40769 0.41338 0.42016 0.42505 Eigenvalues --- 0.43235 0.44286 0.45116 0.45779 0.45961 Eigenvalues --- 0.46650 0.46694 0.46851 0.47546 0.48703 Eigenvalues --- 0.49344 0.50937 0.51713 0.52446 0.52557 Eigenvalues --- 0.53579 0.54167 0.54463 0.56207 0.57244 Eigenvalues --- 0.59933 0.65519 1.26888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.09877860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36627 0.63373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 -0.00000 0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49464 -0.00000 -0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 -0.00000 0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 -0.00000 0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 -0.00000 -0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 -0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 -0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 -0.00000 0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 -0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 0.00000 -0.00000 2.61840 R29 2.06044 0.00000 -0.00000 0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 -0.00000 0.00000 -0.00000 2.58818 R31 2.60917 0.00000 -0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 0.00000 -0.00000 0.00000 -0.00000 2.05105 R33 2.65728 0.00000 -0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 -0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 0.00000 2.64727 R37 2.64883 -0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 -0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 -0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 -0.00000 0.00000 -0.00000 2.64867 R43 2.70164 0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 A1 1.55443 0.00000 -0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 -0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 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0.00000 0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 0.00000 0.00000 0.00000 0.00000 -0.05413 D61 0.05299 0.00000 0.00000 0.00000 0.00000 0.05299 D62 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13903 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08536 0.00000 -0.00000 0.00000 -0.00000 0.08536 D65 0.08471 -0.00000 -0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 -0.00000 0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05060 -0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06274 -0.00000 -0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 -0.00000 0.00000 -0.04073 D71 0.08284 0.00000 -0.00000 -0.00000 -0.00000 0.08284 D72 -3.11796 -0.00000 -0.00001 -0.00000 -0.00001 -3.11796 D73 -3.06589 0.00000 -0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 -0.00000 -0.00000 -0.00000 0.01650 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.511681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200632 5.357081 7.722679 2 9 0 -0.350329 7.417671 1.470752 3 9 0 2.953034 10.149579 4.813953 4 8 0 2.730516 5.925537 5.047785 5 1 0 1.785865 5.732432 4.980418 6 7 0 5.157764 6.088619 1.631128 7 7 0 4.905914 8.150339 2.525103 8 7 0 4.746081 7.199314 3.470547 9 7 0 1.883079 7.727619 8.746274 10 7 0 -0.105865 9.147191 15.942162 11 6 0 5.151228 7.434031 1.443932 12 6 0 4.894560 5.980229 2.920179 13 6 0 4.414735 7.548953 4.827990 14 6 0 2.915056 7.316998 5.135231 15 6 0 2.014598 8.094478 4.123516 16 6 0 1.193859 7.391055 3.236690 17 6 0 0.433600 8.105357 2.323388 18 6 0 0.416631 9.500918 2.307412 19 6 0 1.256352 10.198350 3.160838 20 6 0 2.045559 9.486271 4.024506 21 6 0 2.563431 7.842089 6.471009 22 6 0 2.206546 7.121617 7.593470 23 6 0 1.769022 5.504592 9.340600 24 6 0 1.643030 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068314 26 6 0 1.069442 6.427817 12.128642 27 6 0 0.715370 6.893326 13.384775 28 6 0 0.558098 8.269106 13.595890 29 6 0 0.758882 9.171607 12.542468 30 6 0 1.112200 8.695746 11.291218 31 6 0 0.191981 8.753360 14.890241 32 1 0 5.338802 7.900882 0.486267 33 1 0 4.803955 5.067565 3.491068 34 1 0 1.168696 6.308309 3.199117 35 1 0 -0.299766 9.996163 1.651405 36 1 0 2.577582 8.920123 6.596197 37 1 0 1.618274 4.621558 9.947180 38 1 0 1.190691 5.359526 11.987083 39 1 0 0.561420 6.197749 14.202217 40 1 0 0.636739 10.236138 12.709725 41 1 0 1.268906 9.385409 10.469553 42 1 0 4.668680 8.597140 4.970093 43 1 0 4.999625 6.932015 5.514441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059747 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951085 4.236357 0.000000 5 H 2.798735 4.440846 4.571781 0.966537 0.000000 6 N 6.810783 5.668438 5.610936 4.194242 4.765953 7 N 6.491197 5.410781 3.612414 4.005749 4.648607 8 N 5.287132 5.479075 3.704567 2.858792 3.632400 9 N 2.601545 7.616916 4.740659 4.200533 4.262851 10 N 9.340490 14.576444 11.584416 11.709464 11.636110 11 C 7.241713 5.501647 4.854204 4.595993 5.169897 12 C 5.541622 5.628139 4.973869 3.035257 3.737643 13 C 4.252738 5.830448 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525696 3.617749 2.362372 2.463963 2.523066 16 C 5.027399 2.346010 3.632067 2.790900 2.478324 17 C 6.310925 1.347013 4.090148 4.177293 3.810407 18 C 7.048344 2.372372 3.624479 5.064292 4.818843 19 C 6.718627 3.629049 2.369366 4.898026 4.851359 20 C 5.545335 4.067068 1.373577 3.767637 3.882334 21 C 2.805988 5.802818 2.867426 2.393043 2.697614 22 C 1.769270 6.641758 4.177501 2.861060 2.989122 23 C 1.680986 8.371740 6.593051 4.419268 4.366163 24 C 2.560208 8.510931 6.059647 4.890891 4.877310 25 C 3.989390 9.733947 7.067453 6.350243 6.312805 26 C 4.673175 10.797508 8.420457 7.290403 7.217612 27 C 6.051890 11.973078 9.437654 8.631502 8.551424 28 C 6.758137 12.188895 9.294854 9.125887 9.064683 29 C 6.313447 11.264526 8.093249 8.402058 8.370616 30 C 5.006579 10.010695 6.888923 7.019505 7.004373 31 C 8.181890 13.496698 10.540609 10.550577 10.481940 32 H 8.287622 5.793868 5.429308 5.613607 6.125596 33 H 4.976710 6.014260 5.568015 2.731050 3.430609 34 H 4.736279 2.554480 4.532870 2.450177 1.971184 35 H 8.039493 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090994 2.197480 3.374687 3.660455 37 H 2.414237 9.140212 7.660980 5.190522 5.092234 38 H 4.382366 10.826076 8.803651 7.130588 7.041779 39 H 6.736331 12.822235 10.463092 9.411839 9.314363 40 H 7.149936 11.628954 8.228970 9.037174 9.019204 41 H 4.963955 9.352665 5.950299 6.595649 6.613780 42 H 4.915889 6.231131 2.319027 3.301511 4.064145 43 H 3.897575 6.723785 3.877104 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002199 6.929589 6.025711 0.000000 10 N 15.552052 14.357197 13.523194 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516785 12 C 1.320105 2.205808 1.345778 6.787178 14.304053 13 C 3.592297 2.430270 1.440379 4.668421 12.104338 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639157 12.053421 16 C 4.470650 3.855155 3.565072 5.562717 12.891948 17 C 5.183067 4.477087 4.553503 6.595237 13.669215 18 C 5.880432 4.693092 5.039286 6.837690 13.649341 19 C 5.869490 4.232943 4.611762 6.139576 12.896620 20 C 5.192120 3.494933 3.581880 5.041265 12.115037 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732481 5.833798 4.842910 1.341949 8.896676 23 C 8.441600 7.955569 6.796506 2.303928 7.769449 24 C 8.857446 8.011277 6.991071 1.335947 6.853958 25 C 10.280554 9.321500 8.355858 2.435663 5.383672 26 C 11.270635 10.483966 9.437981 3.713745 4.829004 27 C 12.590894 11.707827 10.706641 4.855438 3.506360 28 C 13.002576 11.894534 11.009370 5.056437 2.591693 29 C 12.161920 10.889833 10.103833 4.214262 3.508034 30 C 10.792638 9.567366 8.752559 2.829887 4.828951 31 C 14.407079 13.246941 12.392107 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434182 33 H 2.151071 3.232179 2.132633 6.574542 13.992120 34 H 4.291796 4.220683 3.696654 5.770246 13.117505 35 H 6.712224 5.591916 6.049151 7.761976 14.317265 36 H 6.271097 4.752631 4.175315 2.554845 9.726228 37 H 9.156253 8.851446 7.640339 3.340646 7.706738 38 H 11.113733 10.541376 9.410474 4.073096 5.627620 39 H 13.385461 12.611195 11.562148 5.818471 3.488823 40 H 12.664000 11.238458 10.558002 4.853346 3.490832 41 H 10.203421 8.824257 8.115162 2.468838 5.647671 42 H 4.204827 2.496776 2.051474 4.772335 11.978528 43 H 3.976989 3.229433 2.076833 4.559670 11.819915 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548301 0.000000 15 C 4.177895 3.769914 2.560183 1.561687 0.000000 16 C 4.344720 3.973135 3.596000 2.563682 1.398170 17 C 4.845630 4.977198 4.736250 3.832180 2.395859 18 C 5.237750 5.729100 5.113543 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434742 20 C 4.529484 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825363 5.510702 3.564631 2.565755 3.608862 23 C 8.804512 7.156608 5.616303 4.720523 5.829733 24 C 9.012892 7.592360 5.670560 4.786020 5.750353 25 C 10.377927 9.017945 6.991400 6.156783 7.027245 26 C 11.482006 9.981365 8.108480 7.287299 8.231228 27 C 12.749624 11.305182 9.345250 8.548280 9.428768 28 C 13.017844 11.747965 9.605641 8.834280 9.585288 29 C 12.061897 10.948843 8.689731 7.934470 8.579964 30 C 10.717962 9.578861 7.348141 6.561052 7.249261 31 C 14.392289 13.156249 10.978668 10.229296 10.939764 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495384 3.750667 3.837864 2.795669 2.181849 35 H 6.026682 6.687192 6.189189 5.445186 3.883816 36 H 5.947937 5.246377 2.895132 2.195067 2.666981 37 H 9.627928 7.871390 6.526556 5.665853 6.792150 38 H 11.451964 9.813902 8.151115 7.331645 8.366270 39 H 13.615013 12.087507 10.224966 9.434117 10.358066 40 H 12.455943 11.492477 9.144176 8.431196 8.955902 41 H 10.017092 9.040668 6.715359 5.953413 6.518799 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541183 4.669931 4.969507 4.268214 2.992808 22 C 4.481034 5.646668 6.066900 5.478812 4.284275 23 C 6.414614 7.601882 8.201544 7.777124 6.647638 24 C 6.526746 7.604445 7.972068 7.378921 6.293457 25 C 7.832313 8.819833 9.068336 8.414731 7.409753 26 C 8.944837 9.968021 10.311482 9.730024 8.716878 27 C 10.171544 11.131159 11.384056 10.758472 9.803438 28 C 10.415767 11.274379 11.356368 10.634841 9.762449 29 C 9.484570 10.279703 10.246070 9.450749 8.620338 30 C 8.159921 9.012826 9.046595 8.269321 7.368934 31 C 11.775606 12.585869 12.607018 11.865909 11.047041 32 H 5.000530 5.241930 5.486752 5.394264 5.087046 33 H 4.300710 5.449006 6.348565 6.246559 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941957 4.849475 4.837427 3.896306 2.686478 37 H 7.271927 8.465372 9.144296 8.791248 7.676332 38 H 8.983123 10.074710 10.556814 10.065840 9.009077 39 H 11.048382 12.031704 12.345780 11.764345 10.798280 40 H 9.906729 10.604598 10.430585 9.569044 8.830635 41 H 7.503159 8.288322 8.207329 7.353798 6.492457 42 H 4.066166 5.018247 5.097706 4.181060 2.926679 43 H 4.459004 5.692814 6.155333 5.497316 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548943 4.971855 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805806 9.843005 10.006238 11.351955 33 H 4.647363 5.272132 6.604456 7.213968 8.658962 34 H 3.873376 4.587913 6.222875 6.566117 7.934741 35 H 6.005541 7.060649 9.142091 8.880154 9.914669 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202791 4.841566 2.712818 2.746667 2.167436 39 H 8.153741 6.872809 5.057083 4.651610 3.403793 40 H 6.954509 6.191978 5.917820 4.623419 3.405013 41 H 4.477275 3.778329 4.072516 2.667565 2.149516 42 H 2.693496 3.888621 6.088777 5.900615 7.096785 43 H 2.770974 3.487062 5.207094 5.385780 6.700968 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487683 13.739097 13.958973 12.959258 11.629399 33 H 9.508131 10.859805 11.418608 10.730033 9.361362 34 H 8.930876 10.212511 10.597662 9.780830 8.437129 35 H 11.152592 12.179083 12.099148 10.973417 9.829075 36 H 6.252522 7.325335 7.314222 6.223267 4.923506 37 H 2.884885 4.218202 5.267036 5.308203 4.319903 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300921 9.451905 9.560798 8.541510 7.253612 43 H 7.710266 8.960942 9.317982 8.508398 7.182894 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837311 4.164441 0.000000 34 H 11.983932 5.223564 3.852244 0.000000 35 H 13.306132 6.127087 7.329626 4.260524 0.000000 36 H 8.631922 6.781918 5.425934 4.510730 5.821337 37 H 6.598481 10.682001 7.213104 6.970194 10.069019 38 H 4.576446 12.487357 9.237056 8.839062 11.425678 39 H 2.672267 14.623656 11.576059 11.020400 13.141251 40 H 2.674152 13.303223 11.360611 10.303518 11.100499 41 H 4.593663 10.882733 8.935301 7.895431 8.977388 42 H 10.884603 4.586778 3.829323 4.541474 6.136482 43 H 10.692818 5.131888 2.758351 4.519485 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607797 2.211025 0.000000 39 H 8.326331 4.659041 2.450596 0.000000 40 H 6.547824 6.333922 4.960889 4.306018 0.000000 41 H 4.114853 4.805123 4.303109 4.959284 2.478255 42 H 2.668561 7.062692 8.474474 10.385508 8.879458 43 H 3.314975 6.034974 7.673057 9.783367 9.040139 41 42 43 41 H 0.000000 42 H 6.513363 0.000000 43 H 6.670123 1.782829 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): 0.3167419 0.0585090 0.0553885 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 2805.6458069115 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000043 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1783 1289. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1946 1815. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000232 0.000000071 0.000000154 2 9 -0.000001522 -0.000000475 0.000000733 3 9 -0.000000581 -0.000000198 -0.000000462 4 8 -0.000000520 -0.000000165 -0.000000007 5 1 -0.000000562 -0.000000180 0.000000274 6 7 -0.000001487 -0.000000469 -0.000000708 7 7 -0.000001233 -0.000000418 -0.000000822 8 7 -0.000000967 -0.000000307 -0.000000677 9 7 0.000000523 0.000000225 0.000000034 10 7 0.000002545 0.000000828 0.000000488 11 6 -0.000001539 -0.000000523 -0.000000829 12 6 -0.000001130 -0.000000372 -0.000000630 13 6 -0.000000592 -0.000000199 -0.000000645 14 6 -0.000000478 -0.000000150 -0.000000213 15 6 -0.000000810 -0.000000233 -0.000000020 16 6 -0.000001032 -0.000000333 0.000000302 17 6 -0.000001279 -0.000000395 0.000000436 18 6 -0.000001239 -0.000000319 0.000000367 19 6 -0.000001066 -0.000000548 -0.000000001 20 6 -0.000000839 -0.000000187 -0.000000168 21 6 -0.000000113 -0.000000033 -0.000000178 22 6 0.000000179 0.000000043 0.000000051 23 6 0.000000681 0.000000194 0.000000323 24 6 0.000000789 0.000000233 0.000000246 25 6 0.000001157 0.000000407 0.000000288 26 6 0.000001450 0.000000470 0.000000439 27 6 0.000001808 0.000000608 0.000000479 28 6 0.000001883 0.000000605 0.000000395 29 6 0.000001597 0.000000512 0.000000258 30 6 0.000001243 0.000000410 0.000000197 31 6 0.000002252 0.000000729 0.000000440 32 1 -0.000001806 -0.000000595 -0.000000918 33 1 -0.000000971 -0.000000327 -0.000000508 34 1 -0.000001046 -0.000000330 0.000000396 35 1 -0.000001467 -0.000000481 0.000000484 36 1 -0.000000083 -0.000000016 -0.000000234 37 1 0.000000835 0.000000256 0.000000438 38 1 0.000001421 0.000000457 0.000000474 39 1 0.000002045 0.000000672 0.000000573 40 1 0.000001642 0.000000533 0.000000190 41 1 0.000001011 0.000000329 0.000000085 42 1 -0.000000543 -0.000000186 -0.000000793 43 1 -0.000000390 -0.000000143 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002545 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000018 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 25 49 DE= 1.55D-11 DEPred=-1.51D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 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 --- 0.00070 0.00262 0.00393 0.00517 0.00685 Eigenvalues --- 0.01146 0.01499 0.01545 0.01715 0.01797 Eigenvalues --- 0.01829 0.01840 0.01924 0.02063 0.02075 Eigenvalues --- 0.02082 0.02123 0.02138 0.02144 0.02179 Eigenvalues --- 0.02182 0.02186 0.02210 0.02216 0.02247 Eigenvalues --- 0.02344 0.02397 0.02413 0.02472 0.02507 Eigenvalues --- 0.02532 0.03636 0.04826 0.04981 0.05500 Eigenvalues --- 0.05697 0.06271 0.06688 0.07084 0.07404 Eigenvalues --- 0.07735 0.08491 0.09340 0.11288 0.12783 Eigenvalues --- 0.14937 0.15717 0.15769 0.15893 0.15986 Eigenvalues --- 0.15998 0.16005 0.16009 0.16033 0.16137 Eigenvalues --- 0.16170 0.16202 0.18857 0.21819 0.22063 Eigenvalues --- 0.22637 0.22996 0.23241 0.23722 0.23789 Eigenvalues --- 0.23887 0.23961 0.24244 0.24839 0.24984 Eigenvalues --- 0.25079 0.25199 0.25630 0.25874 0.26315 Eigenvalues --- 0.27617 0.28414 0.32216 0.33104 0.34331 Eigenvalues --- 0.34478 0.34852 0.34973 0.35251 0.35328 Eigenvalues --- 0.35368 0.35389 0.35449 0.35535 0.35817 Eigenvalues --- 0.35857 0.35924 0.36296 0.37254 0.39953 Eigenvalues --- 0.40705 0.40765 0.41349 0.42024 0.42506 Eigenvalues --- 0.43223 0.44251 0.45094 0.45754 0.45959 Eigenvalues --- 0.46649 0.46700 0.46851 0.47573 0.48680 Eigenvalues --- 0.49357 0.50893 0.51781 0.52446 0.52567 Eigenvalues --- 0.53577 0.54167 0.54449 0.56177 0.57228 Eigenvalues --- 0.59925 0.65492 1.26871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.84848410D-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: 0.79630 0.20370 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 -0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 -0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 -0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 -0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 -0.00000 0.00000 0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 -0.00000 0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 -0.00000 0.00000 -0.00000 2.04427 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 0.00000 -0.00000 2.92587 R19 2.05570 -0.00000 -0.00000 0.00000 -0.00000 2.05570 R20 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 -0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 -0.00000 0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 -0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 -0.00000 0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 -0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 -0.00000 0.00000 -0.00000 2.61637 R45 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 -0.00000 0.00000 1.90737 A3 1.78742 0.00000 -0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 -0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 -0.00000 -0.00000 0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 -0.00000 -0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 -0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 -0.00000 0.00000 2.21693 A14 2.14113 0.00000 -0.00000 0.00000 -0.00000 2.14113 A15 1.95354 0.00000 -0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 -0.00000 0.00000 0.00000 1.87895 A17 1.90908 0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 0.00000 1.92255 A19 1.88517 -0.00000 -0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 0.00000 -0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 -0.00000 0.00000 -0.00000 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0.00000 0.07048 D59 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 -0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 0.00000 -0.00000 0.00000 0.00000 0.05299 D62 -3.13903 -0.00000 -0.00000 0.00000 -0.00000 -3.13903 D63 -3.10806 -0.00000 -0.00000 0.00000 0.00000 -3.10806 D64 0.08536 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 -0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 -0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 -0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 -0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 -0.00000 0.00000 0.08284 D72 -3.11796 0.00000 0.00000 -0.00000 0.00000 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01650 -0.00000 0.00000 -0.00000 0.00000 0.01650 D75 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 -0.00000 0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 -0.00000 0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D79 -3.09280 -0.00000 -0.00001 -0.00000 -0.00001 -3.09281 D80 0.04960 -0.00000 -0.00001 -0.00000 -0.00001 0.04959 D81 0.05909 -0.00000 -0.00001 -0.00000 -0.00001 0.05908 D82 -3.08170 -0.00000 -0.00001 -0.00000 -0.00001 -3.08171 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 0.00000 -0.00000 0.00000 -0.00000 0.00725 D85 0.00218 0.00000 -0.00000 0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 -0.00000 0.00000 -0.00000 -3.13515 D87 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 0.00000 3.13671 D94 -0.00361 0.00000 0.00000 -0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00199 -0.00000 0.00000 -0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 0.00000 0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 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=-9.384864D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200636 5.357081 7.722680 2 9 0 -0.350332 7.417667 1.470756 3 9 0 2.953033 10.149579 4.813952 4 8 0 2.730520 5.925537 5.047785 5 1 0 1.785869 5.732431 4.980419 6 7 0 5.157764 6.088622 1.631126 7 7 0 4.905913 8.150342 2.525101 8 7 0 4.746082 7.199316 3.470545 9 7 0 1.883081 7.727619 8.746275 10 7 0 -0.105869 9.147193 15.942160 11 6 0 5.151226 7.434035 1.443930 12 6 0 4.894562 5.980232 2.920177 13 6 0 4.414737 7.548955 4.827989 14 6 0 2.915058 7.316998 5.135231 15 6 0 2.014599 8.094477 4.123517 16 6 0 1.193858 7.391053 3.236692 17 6 0 0.433597 8.105353 2.323391 18 6 0 0.416627 9.500915 2.307415 19 6 0 1.256349 10.198348 3.160840 20 6 0 2.045558 9.486270 4.024507 21 6 0 2.563434 7.842089 6.471009 22 6 0 2.206549 7.121617 7.593471 23 6 0 1.769025 5.504591 9.340601 24 6 0 1.643032 6.851166 9.725541 25 6 0 1.270526 7.320971 11.068314 26 6 0 1.069432 6.427816 12.128639 27 6 0 0.715359 6.893326 13.384772 28 6 0 0.558096 8.269107 13.595889 29 6 0 0.758891 9.171608 12.542469 30 6 0 1.112210 8.695747 11.291219 31 6 0 0.191978 8.753361 14.890240 32 1 0 5.338799 7.900885 0.486265 33 1 0 4.803958 5.067567 3.491066 34 1 0 1.168697 6.308306 3.199120 35 1 0 -0.299772 9.996159 1.651409 36 1 0 2.577584 8.920123 6.596197 37 1 0 1.618278 4.621557 9.947181 38 1 0 1.190672 5.359524 11.987079 39 1 0 0.561399 6.197748 14.202212 40 1 0 0.636756 10.236139 12.709728 41 1 0 1.268924 9.385410 10.469557 42 1 0 4.668680 8.597141 4.970092 43 1 0 4.999627 6.932017 5.514439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059745 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798734 4.440846 4.571781 0.966537 0.000000 6 N 6.810785 5.668439 5.610934 4.194243 4.765953 7 N 6.491198 5.410782 3.612412 4.005749 4.648607 8 N 5.287133 5.479076 3.704566 2.858792 3.632401 9 N 2.601545 7.616913 4.740659 4.200533 4.262850 10 N 9.340490 14.576438 11.584415 11.709465 11.636109 11 C 7.241714 5.501648 4.854202 4.595994 5.169898 12 C 5.541624 5.628139 4.973869 3.035257 3.737643 13 C 4.252739 5.830449 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525695 3.617749 2.362372 2.463963 2.523066 16 C 5.027398 2.346010 3.632067 2.790900 2.478324 17 C 6.310923 1.347013 4.090148 4.177293 3.810407 18 C 7.048343 2.372372 3.624479 5.064292 4.818843 19 C 6.718626 3.629048 2.369366 4.898026 4.851358 20 C 5.545334 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802818 2.867427 2.393043 2.697614 22 C 1.769270 6.641756 4.177501 2.861061 2.989122 23 C 1.680987 8.371737 6.593052 4.419268 4.366163 24 C 2.560208 8.510928 6.059648 4.890891 4.877310 25 C 3.989390 9.733943 7.067454 6.350243 6.312805 26 C 4.673176 10.797500 8.420458 7.290404 7.217610 27 C 6.051891 11.973070 9.437655 8.631502 8.551422 28 C 6.758137 12.188890 9.294854 9.125887 9.064683 29 C 6.313447 11.264525 8.093248 8.402058 8.370617 30 C 5.006579 10.010695 6.888922 7.019506 7.004374 31 C 8.181891 13.496693 10.540609 10.550578 10.481939 32 H 8.287623 5.793870 5.429306 5.613607 6.125596 33 H 4.976712 6.014260 5.568015 2.731050 3.430609 34 H 4.736278 2.554480 4.532870 2.450177 1.971183 35 H 8.039491 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090994 2.197481 3.374687 3.660455 37 H 2.414237 9.140209 7.660981 5.190522 5.092234 38 H 4.382366 10.826065 8.803653 7.130589 7.041776 39 H 6.736331 12.822224 10.463093 9.411839 9.314361 40 H 7.149936 11.628956 8.228968 9.037174 9.019206 41 H 4.963955 9.352669 5.950298 6.595649 6.613782 42 H 4.915890 6.231131 2.319027 3.301511 4.064145 43 H 3.897577 6.723786 3.877104 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002200 6.929589 6.025712 0.000000 10 N 15.552054 14.357198 13.523196 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516785 12 C 1.320105 2.205808 1.345778 6.787179 14.304055 13 C 3.592297 2.430270 1.440379 4.668422 12.104339 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639156 12.053419 16 C 4.470650 3.855156 3.565073 5.562715 12.891944 17 C 5.183067 4.477088 4.553503 6.595235 13.669211 18 C 5.880433 4.693093 5.039287 6.837688 13.649336 19 C 5.869489 4.232943 4.611762 6.139575 12.896616 20 C 5.192120 3.494932 3.581880 5.041264 12.115035 21 C 5.764518 4.599175 3.765620 2.377565 9.926287 22 C 6.732481 5.833799 4.842910 1.341949 8.896676 23 C 8.441602 7.955570 6.796508 2.303928 7.769450 24 C 8.857447 8.011278 6.991073 1.335947 6.853958 25 C 10.280556 9.321501 8.355859 2.435663 5.383672 26 C 11.270639 10.483969 9.437985 3.713745 4.829004 27 C 12.590898 11.707829 10.706645 4.855438 3.506360 28 C 13.002577 11.894534 11.009371 5.056437 2.591693 29 C 12.161920 10.889832 10.103832 4.214262 3.508034 30 C 10.792637 9.567365 8.752558 2.829886 4.828951 31 C 14.407080 13.246941 12.392108 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574543 13.992122 34 H 4.291797 4.220684 3.696655 5.770244 13.117502 35 H 6.712224 5.591917 6.049151 7.761974 14.317259 36 H 6.271097 4.752630 4.175315 2.554845 9.726228 37 H 9.156255 8.851447 7.640341 3.340646 7.706739 38 H 11.113738 10.541381 9.410480 4.073097 5.627620 39 H 13.385466 12.611199 11.562153 5.818471 3.488823 40 H 12.663998 11.238455 10.558000 4.853346 3.490832 41 H 10.203418 8.824254 8.115158 2.468838 5.647671 42 H 4.204827 2.496776 2.051474 4.772336 11.978529 43 H 3.976989 3.229433 2.076833 4.559672 11.819918 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548301 0.000000 15 C 4.177895 3.769914 2.560183 1.561687 0.000000 16 C 4.344721 3.973135 3.596000 2.563682 1.398170 17 C 4.845631 4.977198 4.736250 3.832180 2.395859 18 C 5.237750 5.729100 5.113543 4.359839 2.798179 19 C 5.075359 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423971 22 C 6.825363 5.510703 3.564632 2.565756 3.608861 23 C 8.804513 7.156610 5.616305 4.720524 5.829732 24 C 9.012893 7.592362 5.670562 4.786021 5.750352 25 C 10.377928 9.017946 6.991401 6.156783 7.027244 26 C 11.482009 9.981369 8.108484 7.287300 8.231225 27 C 12.749627 11.305186 9.345254 8.548280 9.428766 28 C 13.017845 11.747966 9.605642 8.834280 9.585287 29 C 12.061896 10.948843 8.689730 7.934470 8.579963 30 C 10.717960 9.578860 7.348140 6.561052 7.249261 31 C 14.392290 13.156251 10.978669 10.229296 10.939762 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495386 3.750668 3.837864 2.795669 2.181849 35 H 6.026683 6.687193 6.189189 5.445186 3.883816 36 H 5.947936 5.246377 2.895132 2.195067 2.666981 37 H 9.627929 7.871392 6.526558 5.665854 6.792149 38 H 11.451969 9.813909 8.151121 7.331646 8.366267 39 H 13.615017 12.087512 10.224971 9.434118 10.358063 40 H 12.455940 11.492475 9.144174 8.431195 8.955902 41 H 10.017089 9.040665 6.715355 5.953412 6.518800 42 H 3.744261 3.331875 1.087831 2.177436 2.830815 43 H 4.104150 2.765344 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541183 4.669930 4.969507 4.268214 2.992808 22 C 4.481033 5.646666 6.066899 5.478811 4.284274 23 C 6.414613 7.601879 8.201541 7.777123 6.647638 24 C 6.526744 7.604442 7.972065 7.378919 6.293456 25 C 7.832311 8.819830 9.068332 8.414728 7.409751 26 C 8.944832 9.968014 10.311475 9.730019 8.716875 27 C 10.171539 11.131152 11.384050 10.758468 9.803435 28 C 10.415764 11.274375 11.356364 10.634838 9.762448 29 C 9.484570 10.279702 10.246068 9.450748 8.620337 30 C 8.159920 9.012826 9.046594 8.269320 7.368933 31 C 11.775603 12.585865 12.607013 11.865905 11.047039 32 H 5.000530 5.241931 5.486753 5.394263 5.087045 33 H 4.300711 5.449006 6.348565 6.246558 5.236245 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849474 4.837427 3.896306 2.686478 37 H 7.271925 8.465369 9.144294 8.791246 7.676331 38 H 8.983117 10.074702 10.556806 10.065835 9.009074 39 H 11.048376 12.031696 12.345771 11.764339 10.798277 40 H 9.906730 10.604599 10.430586 9.569044 8.830634 41 H 7.503161 8.288325 8.207332 7.353800 6.492457 42 H 4.066167 5.018248 5.097707 4.181060 2.926680 43 H 4.459004 5.692815 6.155333 5.497316 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548942 4.971855 3.755162 2.420694 30 C 5.105801 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621183 5.691925 4.221625 32 H 6.597216 7.805807 9.843006 10.006239 11.351956 33 H 4.647363 5.272133 6.604459 7.213970 8.658964 34 H 3.873376 4.587912 6.222873 6.566115 7.934739 35 H 6.005540 7.060647 9.142088 8.880150 9.914664 36 H 1.085371 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202792 4.841567 2.712819 2.746667 2.167436 39 H 8.153742 6.872810 5.057083 4.651610 3.403793 40 H 6.954508 6.191978 5.917820 4.623419 3.405013 41 H 4.477273 3.778329 4.072517 2.667565 2.149516 42 H 2.693496 3.888622 6.088778 5.900616 7.096786 43 H 2.770974 3.487063 5.207096 5.385782 6.700971 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487686 13.739099 13.958973 12.959257 11.629397 33 H 9.508135 10.859809 11.418610 10.730034 9.361361 34 H 8.930871 10.212506 10.597659 9.780829 8.437129 35 H 11.152584 12.179075 12.099142 10.973415 9.829075 36 H 6.252522 7.325335 7.314222 6.223266 4.923505 37 H 2.884886 4.218202 5.267037 5.308204 4.319903 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300925 9.451908 9.560799 8.541508 7.253610 43 H 7.710272 8.960948 9.317985 8.508397 7.182893 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837313 4.164441 0.000000 34 H 11.983929 5.223565 3.852245 0.000000 35 H 13.306126 6.127088 7.329626 4.260524 0.000000 36 H 8.631922 6.781918 5.425935 4.510730 5.821336 37 H 6.598482 10.682003 7.213106 6.970192 10.069016 38 H 4.576446 12.487361 9.237063 8.839056 11.425668 39 H 2.672267 14.623660 11.576065 11.020394 13.141241 40 H 2.674152 13.303220 11.360610 10.303519 11.100500 41 H 4.593663 10.882729 8.935299 7.895433 8.977391 42 H 10.884604 4.586778 3.829323 4.541475 6.136483 43 H 10.692821 5.131888 2.758351 4.519485 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607799 2.211024 0.000000 39 H 8.326332 4.659041 2.450595 0.000000 40 H 6.547823 6.333923 4.960889 4.306018 0.000000 41 H 4.114851 4.805124 4.303109 4.959284 2.478255 42 H 2.668561 7.062693 8.474480 10.385514 8.879454 43 H 3.314975 6.034977 7.673067 9.783375 9.040136 41 42 43 41 H 0.000000 42 H 6.513357 0.000000 43 H 6.670118 1.782829 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): 0.3167418 0.0585090 0.0553885 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 2805.6458122752 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000009 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1759. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1759. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1711 224. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 2 cycles NFock= 2 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 0.000000239 0.000000057 0.000000121 2 9 -0.000001514 -0.000000468 0.000000753 3 9 -0.000000534 -0.000000186 -0.000000423 4 8 -0.000000470 -0.000000144 -0.000000001 5 1 -0.000000610 -0.000000184 0.000000276 6 7 -0.000001481 -0.000000449 -0.000000736 7 7 -0.000001238 -0.000000414 -0.000000800 8 7 -0.000000974 -0.000000283 -0.000000681 9 7 0.000000490 0.000000320 0.000000136 10 7 0.000002561 0.000000810 0.000000450 11 6 -0.000001532 -0.000000565 -0.000000829 12 6 -0.000001130 -0.000000361 -0.000000632 13 6 -0.000000597 -0.000000223 -0.000000670 14 6 -0.000000421 -0.000000200 -0.000000342 15 6 -0.000000813 -0.000000178 -0.000000013 16 6 -0.000001075 -0.000000393 0.000000260 17 6 -0.000001250 -0.000000267 0.000000432 18 6 -0.000001107 -0.000000082 0.000000498 19 6 -0.000001117 -0.000001135 -0.000000037 20 6 -0.000000988 0.000000085 -0.000000311 21 6 -0.000000076 0.000000001 -0.000000239 22 6 0.000000157 -0.000000091 0.000000127 23 6 0.000000657 0.000000217 0.000000370 24 6 0.000000787 0.000000155 0.000000258 25 6 0.000001165 0.000000414 0.000000282 26 6 0.000001472 0.000000472 0.000000413 27 6 0.000001841 0.000000497 0.000000456 28 6 0.000001906 0.000000561 0.000000319 29 6 0.000001595 0.000000584 0.000000162 30 6 0.000001238 0.000000382 0.000000156 31 6 0.000002183 0.000000825 0.000000674 32 1 -0.000001807 -0.000000595 -0.000000912 33 1 -0.000000973 -0.000000337 -0.000000501 34 1 -0.000001045 -0.000000342 0.000000402 35 1 -0.000001453 -0.000000521 0.000000500 36 1 -0.000000091 0.000000066 -0.000000225 37 1 0.000000839 0.000000265 0.000000432 38 1 0.000001437 0.000000465 0.000000479 39 1 0.000002058 0.000000672 0.000000599 40 1 0.000001619 0.000000556 0.000000204 41 1 0.000000991 0.000000327 0.000000089 42 1 -0.000000548 -0.000000162 -0.000000784 43 1 -0.000000394 -0.000000149 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002561 RMS 0.000000799 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 0.000000062 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 25 50 Trust test= 0.00D+00 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 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 --- 0.00069 0.00234 0.00404 0.00522 0.00694 Eigenvalues --- 0.01150 0.01497 0.01546 0.01715 0.01797 Eigenvalues --- 0.01827 0.01837 0.01912 0.02059 0.02075 Eigenvalues --- 0.02082 0.02127 0.02138 0.02144 0.02179 Eigenvalues --- 0.02180 0.02186 0.02210 0.02217 0.02244 Eigenvalues --- 0.02342 0.02400 0.02410 0.02473 0.02507 Eigenvalues --- 0.02529 0.03633 0.04820 0.04980 0.05499 Eigenvalues --- 0.05762 0.06274 0.06693 0.07078 0.07407 Eigenvalues --- 0.07720 0.08491 0.09328 0.11401 0.12793 Eigenvalues --- 0.14961 0.15713 0.15781 0.15901 0.15994 Eigenvalues --- 0.15997 0.16007 0.16008 0.16035 0.16143 Eigenvalues --- 0.16171 0.16193 0.18904 0.21775 0.22063 Eigenvalues --- 0.22643 0.22998 0.23263 0.23739 0.23805 Eigenvalues --- 0.23892 0.23965 0.24245 0.24849 0.24989 Eigenvalues --- 0.25078 0.25199 0.25653 0.25879 0.26301 Eigenvalues --- 0.27617 0.28420 0.32195 0.33158 0.34337 Eigenvalues --- 0.34498 0.34843 0.34970 0.35249 0.35327 Eigenvalues --- 0.35368 0.35390 0.35449 0.35537 0.35817 Eigenvalues --- 0.35858 0.35930 0.36306 0.37284 0.39987 Eigenvalues --- 0.40678 0.40795 0.41327 0.42015 0.42507 Eigenvalues --- 0.43321 0.44369 0.45204 0.45786 0.45982 Eigenvalues --- 0.46672 0.46701 0.46854 0.47599 0.48685 Eigenvalues --- 0.49362 0.50907 0.51728 0.52439 0.52535 Eigenvalues --- 0.53566 0.54299 0.54488 0.56090 0.57232 Eigenvalues --- 0.59939 0.65531 1.26908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.21967825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23534 0.76466 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 -0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 -0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 -0.00000 -0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 -0.00000 0.00000 0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 -0.00000 0.00000 2.53592 R14 2.52457 0.00000 -0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 -0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 -0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.965818D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200633 5.357081 7.722680 2 9 0 -0.350330 7.417670 1.470753 3 9 0 2.953034 10.149579 4.813952 4 8 0 2.730517 5.925537 5.047785 5 1 0 1.785866 5.732432 4.980419 6 7 0 5.157763 6.088620 1.631127 7 7 0 4.905914 8.150340 2.525102 8 7 0 4.746082 7.199315 3.470546 9 7 0 1.883079 7.727619 8.746275 10 7 0 -0.105867 9.147192 15.942161 11 6 0 5.151227 7.434033 1.443931 12 6 0 4.894560 5.980230 2.920178 13 6 0 4.414736 7.548954 4.827990 14 6 0 2.915057 7.316998 5.135231 15 6 0 2.014598 8.094478 4.123516 16 6 0 1.193859 7.391055 3.236690 17 6 0 0.433599 8.105356 2.323388 18 6 0 0.416630 9.500918 2.307413 19 6 0 1.256352 10.198349 3.160838 20 6 0 2.045559 9.486271 4.024506 21 6 0 2.563432 7.842089 6.471009 22 6 0 2.206547 7.121617 7.593471 23 6 0 1.769023 5.504591 9.340601 24 6 0 1.643031 6.851166 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069440 6.427817 12.128641 27 6 0 0.715368 6.893327 13.384774 28 6 0 0.558097 8.269107 13.595890 29 6 0 0.758884 9.171607 12.542468 30 6 0 1.112203 8.695746 11.291218 31 6 0 0.191980 8.753360 14.890241 32 1 0 5.338801 7.900883 0.486267 33 1 0 4.803956 5.067566 3.491067 34 1 0 1.168697 6.308308 3.199118 35 1 0 -0.299768 9.996163 1.651406 36 1 0 2.577583 8.920123 6.596197 37 1 0 1.618276 4.621557 9.947180 38 1 0 1.190686 5.359525 11.987083 39 1 0 0.561415 6.197749 14.202217 40 1 0 0.636743 10.236138 12.709725 41 1 0 1.268910 9.385408 10.469554 42 1 0 4.668680 8.597140 4.970093 43 1 0 4.999625 6.932015 5.514440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059747 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951084 4.236357 0.000000 5 H 2.798734 4.440847 4.571781 0.966537 0.000000 6 N 6.810784 5.668438 5.610935 4.194243 4.765954 7 N 6.491197 5.410781 3.612413 4.005749 4.648608 8 N 5.287132 5.479075 3.704567 2.858792 3.632401 9 N 2.601545 7.616916 4.740660 4.200533 4.262850 10 N 9.340490 14.576442 11.584416 11.709465 11.636109 11 C 7.241713 5.501647 4.854203 4.595994 5.169898 12 C 5.541623 5.628138 4.973869 3.035257 3.737643 13 C 4.252738 5.830448 2.983290 2.349550 3.199053 14 C 3.323638 4.909306 2.850996 1.406366 1.951894 15 C 4.525696 3.617749 2.362372 2.463963 2.523066 16 C 5.027399 2.346010 3.632067 2.790900 2.478325 17 C 6.310925 1.347013 4.090148 4.177293 3.810408 18 C 7.048345 2.372372 3.624479 5.064292 4.818844 19 C 6.718626 3.629048 2.369366 4.898025 4.851358 20 C 5.545335 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802818 2.867427 2.393043 2.697614 22 C 1.769270 6.641758 4.177502 2.861061 2.989122 23 C 1.680987 8.371740 6.593052 4.419269 4.366163 24 C 2.560208 8.510931 6.059648 4.890891 4.877310 25 C 3.989390 9.733947 7.067454 6.350243 6.312805 26 C 4.673176 10.797506 8.420458 7.290404 7.217611 27 C 6.051891 11.973076 9.437655 8.631503 8.551423 28 C 6.758137 12.188894 9.294855 9.125887 9.064683 29 C 6.313447 11.264525 8.093249 8.402058 8.370616 30 C 5.006579 10.010695 6.888923 7.019505 7.004373 31 C 8.181891 13.496697 10.540609 10.550578 10.481939 32 H 8.287623 5.793869 5.429307 5.613607 6.125596 33 H 4.976711 6.014260 5.568015 2.731050 3.430609 34 H 4.736279 2.554480 4.532870 2.450177 1.971184 35 H 8.039493 2.585308 4.539378 6.106391 5.797551 36 H 3.755839 6.090994 2.197481 3.374687 3.660455 37 H 2.414237 9.140212 7.660981 5.190522 5.092234 38 H 4.382366 10.826075 8.803652 7.130590 7.041778 39 H 6.736331 12.822233 10.463093 9.411840 9.314363 40 H 7.149936 11.628954 8.228969 9.037174 9.019204 41 H 4.963955 9.352665 5.950299 6.595649 6.613780 42 H 4.915889 6.231131 2.319028 3.301511 4.064145 43 H 3.897575 6.723785 3.877104 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002199 6.929589 6.025711 0.000000 10 N 15.552053 14.357197 13.523195 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516785 12 C 1.320105 2.205808 1.345778 6.787178 14.304054 13 C 3.592297 2.430270 1.440379 4.668421 12.104339 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639157 12.053420 16 C 4.470650 3.855155 3.565072 5.562717 12.891947 17 C 5.183067 4.477087 4.553503 6.595237 13.669214 18 C 5.880432 4.693093 5.039286 6.837690 13.649340 19 C 5.869489 4.232943 4.611761 6.139576 12.896619 20 C 5.192120 3.494933 3.581880 5.041265 12.115036 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732481 5.833799 4.842910 1.341949 8.896676 23 C 8.441601 7.955569 6.796507 2.303928 7.769450 24 C 8.857446 8.011278 6.991072 1.335947 6.853958 25 C 10.280555 9.321500 8.355858 2.435663 5.383672 26 C 11.270637 10.483968 9.437982 3.713745 4.829004 27 C 12.590896 11.707828 10.706643 4.855438 3.506360 28 C 13.002576 11.894534 11.009371 5.056437 2.591693 29 C 12.161920 10.889833 10.103833 4.214262 3.508034 30 C 10.792637 9.567366 8.752559 2.829887 4.828951 31 C 14.407080 13.246941 12.392107 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574543 13.992121 34 H 4.291796 4.220683 3.696654 5.770246 13.117505 35 H 6.712224 5.591916 6.049151 7.761976 14.317263 36 H 6.271097 4.752631 4.175315 2.554846 9.726228 37 H 9.156254 8.851447 7.640340 3.340646 7.706739 38 H 11.113735 10.541377 9.410476 4.073097 5.627621 39 H 13.385463 12.611196 11.562150 5.818471 3.488823 40 H 12.663999 11.238457 10.558001 4.853346 3.490832 41 H 10.203420 8.824256 8.115161 2.468838 5.647671 42 H 4.204827 2.496776 2.051474 4.772335 11.978528 43 H 3.976989 3.229433 2.076833 4.559671 11.819916 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548301 0.000000 15 C 4.177895 3.769914 2.560183 1.561687 0.000000 16 C 4.344721 3.973135 3.596000 2.563682 1.398170 17 C 4.845631 4.977198 4.736250 3.832180 2.395859 18 C 5.237750 5.729100 5.113543 4.359839 2.798179 19 C 5.075359 5.575573 4.446806 3.866744 2.434741 20 C 4.529484 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825363 5.510703 3.564631 2.565756 3.608862 23 C 8.804512 7.156609 5.616304 4.720524 5.829733 24 C 9.012893 7.592361 5.670561 4.786021 5.750353 25 C 10.377927 9.017946 6.991400 6.156783 7.027245 26 C 11.482007 9.981367 8.108481 7.287299 8.231228 27 C 12.749625 11.305184 9.345252 8.548280 9.428768 28 C 13.017845 11.747965 9.605641 8.834281 9.585288 29 C 12.061897 10.948844 8.689731 7.934470 8.579963 30 C 10.717961 9.578861 7.348141 6.561052 7.249261 31 C 14.392290 13.156250 10.978668 10.229296 10.939763 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495385 3.750667 3.837863 2.795669 2.181849 35 H 6.026683 6.687193 6.189189 5.445186 3.883816 36 H 5.947937 5.246377 2.895132 2.195067 2.666981 37 H 9.627929 7.871391 6.526557 5.665854 6.792151 38 H 11.451965 9.813905 8.151117 7.331646 8.366270 39 H 13.615015 12.087509 10.224968 9.434118 10.358065 40 H 12.455942 11.492476 9.144176 8.431196 8.955902 41 H 10.017091 9.040667 6.715358 5.953412 6.518799 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541183 4.669931 4.969507 4.268214 2.992808 22 C 4.481035 5.646668 6.066900 5.478812 4.284275 23 C 6.414615 7.601882 8.201544 7.777124 6.647639 24 C 6.526746 7.604445 7.972068 7.378921 6.293457 25 C 7.832313 8.819833 9.068335 8.414730 7.409753 26 C 8.944837 9.968020 10.311481 9.730023 8.716878 27 C 10.171543 11.131158 11.384055 10.758471 9.803437 28 C 10.415766 11.274378 11.356367 10.634840 9.762449 29 C 9.484570 10.279703 10.246069 9.450748 8.620337 30 C 8.159920 9.012826 9.046594 8.269321 7.368933 31 C 11.775605 12.585868 12.607016 11.865907 11.047040 32 H 5.000530 5.241930 5.486752 5.394263 5.087046 33 H 4.300710 5.449005 6.348565 6.246558 5.236245 34 H 1.083690 2.129942 3.399043 3.891216 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849474 4.837427 3.896306 2.686478 37 H 7.271927 8.465372 9.144296 8.791248 7.676332 38 H 8.983123 10.074709 10.556813 10.065839 9.009077 39 H 11.048381 12.031703 12.345778 11.764343 10.798280 40 H 9.906729 10.604598 10.430585 9.569043 8.830634 41 H 7.503159 8.288323 8.207330 7.353798 6.492457 42 H 4.066166 5.018248 5.097706 4.181060 2.926680 43 H 4.459004 5.692814 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548942 4.971855 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805807 9.843006 10.006238 11.351955 33 H 4.647363 5.272132 6.604457 7.213969 8.658963 34 H 3.873376 4.587913 6.222875 6.566117 7.934741 35 H 6.005540 7.060649 9.142091 8.880153 9.914668 36 H 1.085371 2.089700 4.455489 3.866105 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202792 4.841567 2.712819 2.746667 2.167436 39 H 8.153742 6.872810 5.057083 4.651610 3.403793 40 H 6.954508 6.191978 5.917820 4.623419 3.405013 41 H 4.477274 3.778329 4.072516 2.667565 2.149516 42 H 2.693496 3.888621 6.088777 5.900615 7.096785 43 H 2.770974 3.487062 5.207094 5.385780 6.700969 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487684 13.739098 13.958973 12.959258 11.629398 33 H 9.508133 10.859807 11.418609 10.730034 9.361362 34 H 8.930875 10.212510 10.597662 9.780829 8.437129 35 H 11.152591 12.179081 12.099146 10.973416 9.829075 36 H 6.252522 7.325335 7.314222 6.223267 4.923506 37 H 2.884886 4.218202 5.267037 5.308204 4.319903 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300922 9.451906 9.560798 8.541509 7.253611 43 H 7.710268 8.960944 9.317983 8.508398 7.182894 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837312 4.164441 0.000000 34 H 11.983932 5.223564 3.852244 0.000000 35 H 13.306130 6.127088 7.329626 4.260524 0.000000 36 H 8.631922 6.781918 5.425935 4.510730 5.821336 37 H 6.598482 10.682002 7.213105 6.970194 10.069019 38 H 4.576446 12.487359 9.237058 8.839062 11.425676 39 H 2.672267 14.623658 11.576062 11.020399 13.141249 40 H 2.674152 13.303222 11.360611 10.303518 11.100498 41 H 4.593663 10.882732 8.935301 7.895431 8.977388 42 H 10.884603 4.586778 3.829323 4.541474 6.136483 43 H 10.692819 5.131888 2.758351 4.519485 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607798 2.211025 0.000000 39 H 8.326331 4.659041 2.450596 0.000000 40 H 6.547823 6.333923 4.960889 4.306018 0.000000 41 H 4.114852 4.805123 4.303109 4.959284 2.478255 42 H 2.668561 7.062692 8.474476 10.385510 8.879456 43 H 3.314975 6.034975 7.673060 9.783369 9.040138 41 42 43 41 H 0.000000 42 H 6.513361 0.000000 43 H 6.670122 1.782829 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): 0.3167418 0.0585090 0.0553885 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 2805.6457576544 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3047. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2488. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2927 971. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 Conv=0.61D-09 -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 0.000000221 0.000000101 0.000000197 2 9 -0.000001548 -0.000000505 0.000000700 3 9 -0.000000584 -0.000000199 -0.000000452 4 8 -0.000000555 -0.000000160 -0.000000011 5 1 -0.000000521 -0.000000167 0.000000276 6 7 -0.000001496 -0.000000516 -0.000000699 7 7 -0.000001226 -0.000000383 -0.000000822 8 7 -0.000000969 -0.000000340 -0.000000731 9 7 0.000000522 0.000000129 0.000000061 10 7 0.000002540 0.000000838 0.000000519 11 6 -0.000001541 -0.000000492 -0.000000810 12 6 -0.000001119 -0.000000384 -0.000000601 13 6 -0.000000585 -0.000000185 -0.000000595 14 6 -0.000000541 -0.000000201 -0.000000152 15 6 -0.000000760 -0.000000236 0.000000013 16 6 -0.000001020 -0.000000328 0.000000297 17 6 -0.000001289 -0.000000440 0.000000454 18 6 -0.000001325 -0.000000474 0.000000273 19 6 -0.000001002 -0.000000177 0.000000061 20 6 -0.000000792 -0.000000342 -0.000000130 21 6 -0.000000136 -0.000000041 -0.000000080 22 6 0.000000212 0.000000092 -0.000000033 23 6 0.000000676 0.000000221 0.000000288 24 6 0.000000786 0.000000299 0.000000208 25 6 0.000001173 0.000000368 0.000000277 26 6 0.000001468 0.000000483 0.000000407 27 6 0.000001815 0.000000640 0.000000477 28 6 0.000001878 0.000000633 0.000000403 29 6 0.000001577 0.000000491 0.000000295 30 6 0.000001230 0.000000403 0.000000209 31 6 0.000002274 0.000000698 0.000000357 32 1 -0.000001806 -0.000000594 -0.000000927 33 1 -0.000000969 -0.000000307 -0.000000524 34 1 -0.000001051 -0.000000336 0.000000395 35 1 -0.000001487 -0.000000459 0.000000458 36 1 -0.000000082 -0.000000066 -0.000000240 37 1 0.000000846 0.000000279 0.000000425 38 1 0.000001420 0.000000465 0.000000473 39 1 0.000002046 0.000000667 0.000000572 40 1 0.000001645 0.000000520 0.000000183 41 1 0.000001010 0.000000328 0.000000085 42 1 -0.000000542 -0.000000192 -0.000000804 43 1 -0.000000395 -0.000000131 -0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002540 RMS 0.000000793 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 0.000000017 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 25 51 DE= -1.05D-11 DEPred=-2.97D-12 R= 3.53D+00 Trust test= 3.53D+00 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 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 --- 0.00070 0.00255 0.00389 0.00517 0.00678 Eigenvalues --- 0.01143 0.01497 0.01546 0.01715 0.01797 Eigenvalues --- 0.01828 0.01836 0.01925 0.02063 0.02075 Eigenvalues --- 0.02083 0.02123 0.02138 0.02144 0.02179 Eigenvalues --- 0.02182 0.02186 0.02210 0.02217 0.02249 Eigenvalues --- 0.02345 0.02403 0.02413 0.02473 0.02507 Eigenvalues --- 0.02532 0.03640 0.04827 0.04980 0.05503 Eigenvalues --- 0.05709 0.06268 0.06689 0.07073 0.07409 Eigenvalues --- 0.07748 0.08491 0.09338 0.11283 0.12786 Eigenvalues --- 0.14936 0.15720 0.15765 0.15890 0.15989 Eigenvalues --- 0.15999 0.16004 0.16009 0.16034 0.16143 Eigenvalues --- 0.16163 0.16206 0.18852 0.21810 0.22063 Eigenvalues --- 0.22637 0.22996 0.23242 0.23725 0.23793 Eigenvalues --- 0.23884 0.23967 0.24247 0.24842 0.24984 Eigenvalues --- 0.25080 0.25200 0.25655 0.25874 0.26307 Eigenvalues --- 0.27619 0.28414 0.32212 0.33122 0.34328 Eigenvalues --- 0.34473 0.34848 0.34976 0.35251 0.35330 Eigenvalues --- 0.35368 0.35389 0.35449 0.35534 0.35818 Eigenvalues --- 0.35862 0.35928 0.36294 0.37226 0.39949 Eigenvalues --- 0.40706 0.40751 0.41376 0.42023 0.42507 Eigenvalues --- 0.43240 0.44218 0.45067 0.45750 0.45972 Eigenvalues --- 0.46653 0.46713 0.46856 0.47602 0.48745 Eigenvalues --- 0.49354 0.50875 0.51786 0.52451 0.52637 Eigenvalues --- 0.53572 0.54156 0.54452 0.56117 0.57221 Eigenvalues --- 0.59931 0.65490 1.26847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.91628079D-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= 6.97205599D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 -0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 -0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 -0.00000 0.00000 0.00000 0.00000 -0.76030 D7 1.31301 0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10793 0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 -0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00911 -0.00000 0.00000 -0.00000 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-3.13903 D63 -3.10806 -0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 0.00000 0.00000 -0.00000 -0.00000 0.08536 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06273 D70 -0.04073 -0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11796 -0.00000 0.00000 0.00000 0.00000 -3.11796 D73 -3.06589 -0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09280 -0.00000 0.00000 -0.00000 -0.00000 -3.09280 D80 0.04960 -0.00000 0.00000 -0.00000 -0.00000 0.04960 D81 0.05908 -0.00000 0.00000 -0.00000 -0.00000 0.05908 D82 -3.08170 -0.00000 0.00000 -0.00000 -0.00000 -3.08171 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13515 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13671 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.391312D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200634 5.357081 7.722680 2 9 0 -0.350330 7.417669 1.470753 3 9 0 2.953033 10.149579 4.813952 4 8 0 2.730518 5.925537 5.047785 5 1 0 1.785867 5.732432 4.980419 6 7 0 5.157764 6.088620 1.631127 7 7 0 4.905913 8.150340 2.525102 8 7 0 4.746082 7.199315 3.470546 9 7 0 1.883080 7.727619 8.746275 10 7 0 -0.105867 9.147192 15.942161 11 6 0 5.151227 7.434033 1.443931 12 6 0 4.894561 5.980231 2.920178 13 6 0 4.414736 7.548954 4.827990 14 6 0 2.915057 7.316998 5.135231 15 6 0 2.014598 8.094477 4.123517 16 6 0 1.193859 7.391054 3.236691 17 6 0 0.433599 8.105355 2.323389 18 6 0 0.416629 9.500916 2.307413 19 6 0 1.256351 10.198349 3.160838 20 6 0 2.045558 9.486270 4.024506 21 6 0 2.563432 7.842089 6.471009 22 6 0 2.206548 7.121617 7.593471 23 6 0 1.769024 5.504592 9.340601 24 6 0 1.643031 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068314 26 6 0 1.069437 6.427817 12.128640 27 6 0 0.715364 6.893326 13.384773 28 6 0 0.558097 8.269107 13.595890 29 6 0 0.758887 9.171607 12.542469 30 6 0 1.112206 8.695747 11.291219 31 6 0 0.191980 8.753360 14.890241 32 1 0 5.338800 7.900883 0.486267 33 1 0 4.803956 5.067566 3.491067 34 1 0 1.168697 6.308308 3.199118 35 1 0 -0.299769 9.996161 1.651406 36 1 0 2.577583 8.920123 6.596197 37 1 0 1.618277 4.621558 9.947180 38 1 0 1.190681 5.359525 11.987081 39 1 0 0.561409 6.197748 14.202215 40 1 0 0.636748 10.236138 12.709727 41 1 0 1.268915 9.385409 10.469555 42 1 0 4.668680 8.597141 4.970093 43 1 0 4.999626 6.932016 5.514440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059746 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798734 4.440846 4.571781 0.966537 0.000000 6 N 6.810784 5.668438 5.610935 4.194242 4.765953 7 N 6.491197 5.410781 3.612413 4.005749 4.648608 8 N 5.287132 5.479075 3.704567 2.858792 3.632401 9 N 2.601545 7.616915 4.740659 4.200533 4.262850 10 N 9.340490 14.576442 11.584416 11.709464 11.636109 11 C 7.241713 5.501647 4.854203 4.595993 5.169898 12 C 5.541622 5.628138 4.973869 3.035257 3.737643 13 C 4.252738 5.830448 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525695 3.617749 2.362372 2.463963 2.523066 16 C 5.027399 2.346010 3.632067 2.790900 2.478324 17 C 6.310924 1.347013 4.090148 4.177293 3.810407 18 C 7.048344 2.372372 3.624479 5.064292 4.818843 19 C 6.718626 3.629048 2.369366 4.898026 4.851358 20 C 5.545335 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802818 2.867426 2.393043 2.697614 22 C 1.769270 6.641757 4.177501 2.861060 2.989122 23 C 1.680987 8.371739 6.593052 4.419268 4.366163 24 C 2.560208 8.510930 6.059648 4.890891 4.877310 25 C 3.989390 9.733946 7.067454 6.350243 6.312805 26 C 4.673176 10.797504 8.420458 7.290404 7.217611 27 C 6.051891 11.973074 9.437654 8.631502 8.551422 28 C 6.758137 12.188893 9.294855 9.125887 9.064683 29 C 6.313447 11.264526 8.093249 8.402058 8.370616 30 C 5.006579 10.010696 6.888923 7.019505 7.004374 31 C 8.181891 13.496696 10.540609 10.550577 10.481939 32 H 8.287623 5.793869 5.429307 5.613607 6.125596 33 H 4.976711 6.014260 5.568015 2.731050 3.430609 34 H 4.736278 2.554480 4.532870 2.450177 1.971183 35 H 8.039492 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090994 2.197480 3.374687 3.660455 37 H 2.414237 9.140211 7.660981 5.190522 5.092234 38 H 4.382366 10.826071 8.803652 7.130589 7.041777 39 H 6.736331 12.822230 10.463093 9.411839 9.314362 40 H 7.149936 11.628956 8.228969 9.037174 9.019205 41 H 4.963955 9.352668 5.950299 6.595649 6.613781 42 H 4.915889 6.231131 2.319027 3.301511 4.064145 43 H 3.897576 6.723785 3.877104 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002199 6.929589 6.025711 0.000000 10 N 15.552053 14.357197 13.523195 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516785 12 C 1.320105 2.205808 1.345778 6.787178 14.304054 13 C 3.592297 2.430270 1.440379 4.668421 12.104338 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639156 12.053420 16 C 4.470650 3.855155 3.565072 5.562717 12.891946 17 C 5.183066 4.477087 4.553503 6.595236 13.669214 18 C 5.880432 4.693092 5.039286 6.837689 13.649340 19 C 5.869489 4.232943 4.611761 6.139576 12.896619 20 C 5.192120 3.494932 3.581880 5.041265 12.115036 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732481 5.833799 4.842910 1.341949 8.896676 23 C 8.441601 7.955569 6.796506 2.303928 7.769450 24 C 8.857446 8.011278 6.991072 1.335947 6.853958 25 C 10.280555 9.321500 8.355858 2.435663 5.383672 26 C 11.270637 10.483968 9.437983 3.713745 4.829004 27 C 12.590896 11.707828 10.706643 4.855438 3.506360 28 C 13.002576 11.894534 11.009371 5.056437 2.591693 29 C 12.161920 10.889832 10.103833 4.214262 3.508034 30 C 10.792637 9.567366 8.752558 2.829887 4.828951 31 C 14.407079 13.246941 12.392107 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434182 33 H 2.151071 3.232179 2.132633 6.574542 13.992121 34 H 4.291796 4.220683 3.696654 5.770245 13.117504 35 H 6.712224 5.591916 6.049151 7.761976 14.317263 36 H 6.271097 4.752631 4.175315 2.554845 9.726228 37 H 9.156254 8.851446 7.640339 3.340646 7.706739 38 H 11.113735 10.541378 9.410477 4.073097 5.627620 39 H 13.385463 12.611197 11.562151 5.818471 3.488823 40 H 12.663999 11.238457 10.558001 4.853346 3.490832 41 H 10.203419 8.824255 8.115160 2.468838 5.647671 42 H 4.204827 2.496776 2.051474 4.772335 11.978528 43 H 3.976989 3.229433 2.076833 4.559671 11.819916 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548301 0.000000 15 C 4.177895 3.769913 2.560183 1.561687 0.000000 16 C 4.344721 3.973135 3.596000 2.563682 1.398170 17 C 4.845630 4.977197 4.736250 3.832180 2.395859 18 C 5.237750 5.729099 5.113543 4.359839 2.798179 19 C 5.075359 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825363 5.510703 3.564631 2.565755 3.608862 23 C 8.804512 7.156608 5.616304 4.720524 5.829732 24 C 9.012892 7.592361 5.670561 4.786020 5.750353 25 C 10.377927 9.017945 6.991400 6.156783 7.027245 26 C 11.482007 9.981367 8.108481 7.287299 8.231227 27 C 12.749626 11.305184 9.345252 8.548280 9.428767 28 C 13.017845 11.747965 9.605641 8.834280 9.585288 29 C 12.061897 10.948843 8.689731 7.934470 8.579964 30 C 10.717961 9.578860 7.348140 6.561052 7.249261 31 C 14.392289 13.156250 10.978668 10.229296 10.939763 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495385 3.750667 3.837864 2.795669 2.181849 35 H 6.026682 6.687192 6.189189 5.445186 3.883816 36 H 5.947936 5.246377 2.895132 2.195067 2.666981 37 H 9.627928 7.871391 6.526557 5.665853 6.792150 38 H 11.451966 9.813905 8.151118 7.331645 8.366269 39 H 13.615015 12.087509 10.224968 9.434117 10.358064 40 H 12.455941 11.492475 9.144175 8.431196 8.955903 41 H 10.017091 9.040666 6.715357 5.953412 6.518800 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541183 4.669931 4.969507 4.268214 2.992808 22 C 4.481034 5.646667 6.066900 5.478812 4.284275 23 C 6.414614 7.601881 8.201543 7.777124 6.647638 24 C 6.526746 7.604444 7.972067 7.378921 6.293457 25 C 7.832312 8.819832 9.068335 8.414730 7.409752 26 C 8.944835 9.968018 10.311479 9.730022 8.716877 27 C 10.171542 11.131156 11.384054 10.758471 9.803437 28 C 10.415765 11.274378 11.356367 10.634840 9.762449 29 C 9.484570 10.279704 10.246070 9.450749 8.620338 30 C 8.159921 9.012827 9.046595 8.269322 7.368934 31 C 11.775605 12.585867 12.607016 11.865907 11.047040 32 H 5.000530 5.241930 5.486752 5.394263 5.087046 33 H 4.300710 5.449005 6.348564 6.246558 5.236245 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849475 4.837427 3.896306 2.686478 37 H 7.271926 8.465371 9.144296 8.791247 7.676332 38 H 8.983121 10.074707 10.556811 10.065838 9.009076 39 H 11.048380 12.031700 12.345776 11.764342 10.798279 40 H 9.906730 10.604600 10.430587 9.569045 8.830635 41 H 7.503160 8.288325 8.207332 7.353800 6.492458 42 H 4.066166 5.018247 5.097706 4.181059 2.926679 43 H 4.459004 5.692814 6.155333 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726748 3.019094 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548942 4.971855 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621183 5.691925 4.221625 32 H 6.597216 7.805806 9.843005 10.006238 11.351955 33 H 4.647363 5.272132 6.604457 7.213969 8.658963 34 H 3.873376 4.587912 6.222874 6.566116 7.934740 35 H 6.005540 7.060648 9.142090 8.880153 9.914667 36 H 1.085371 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202792 4.841567 2.712818 2.746667 2.167436 39 H 8.153741 6.872810 5.057083 4.651610 3.403793 40 H 6.954508 6.191978 5.917820 4.623419 3.405013 41 H 4.477274 3.778329 4.072517 2.667565 2.149516 42 H 2.693496 3.888621 6.088777 5.900615 7.096786 43 H 2.770974 3.487062 5.207095 5.385781 6.700969 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487684 13.739098 13.958973 12.959258 11.629398 33 H 9.508133 10.859807 11.418608 10.730033 9.361361 34 H 8.930873 10.212508 10.597661 9.780830 8.437129 35 H 11.152589 12.179080 12.099146 10.973417 9.829076 36 H 6.252522 7.325335 7.314222 6.223267 4.923506 37 H 2.884886 4.218202 5.267036 5.308204 4.319903 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300923 9.451906 9.560798 8.541509 7.253611 43 H 7.710269 8.960945 9.317983 8.508397 7.182893 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837311 4.164441 0.000000 34 H 11.983931 5.223564 3.852244 0.000000 35 H 13.306130 6.127087 7.329626 4.260524 0.000000 36 H 8.631922 6.781918 5.425934 4.510730 5.821337 37 H 6.598482 10.682002 7.213104 6.970193 10.069018 38 H 4.576446 12.487359 9.237059 8.839059 11.425674 39 H 2.672267 14.623658 11.576062 11.020397 13.141247 40 H 2.674152 13.303221 11.360610 10.303519 11.100501 41 H 4.593662 10.882731 8.935300 7.895432 8.977391 42 H 10.884603 4.586778 3.829323 4.541474 6.136482 43 H 10.692819 5.131888 2.758351 4.519485 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607798 2.211025 0.000000 39 H 8.326331 4.659041 2.450595 0.000000 40 H 6.547823 6.333923 4.960889 4.306018 0.000000 41 H 4.114852 4.805123 4.303109 4.959284 2.478255 42 H 2.668561 7.062692 8.474477 10.385511 8.879455 43 H 3.314975 6.034975 7.673062 9.783371 9.040137 41 42 43 41 H 0.000000 42 H 6.513360 0.000000 43 H 6.670120 1.782829 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): 0.3167418 0.0585090 0.0553885 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 2805.6458239495 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3023. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1918 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2988 859. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 1 cycles NFock= 1 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 0.000000205 0.000000072 0.000000240 2 9 -0.000001525 -0.000000482 0.000000719 3 9 -0.000000569 -0.000000177 -0.000000448 4 8 -0.000000521 -0.000000169 -0.000000017 5 1 -0.000000564 -0.000000180 0.000000279 6 7 -0.000001490 -0.000000469 -0.000000729 7 7 -0.000001216 -0.000000436 -0.000000806 8 7 -0.000000981 -0.000000312 -0.000000662 9 7 0.000000515 0.000000149 0.000000057 10 7 0.000002546 0.000000834 0.000000481 11 6 -0.000001529 -0.000000521 -0.000000848 12 6 -0.000001135 -0.000000349 -0.000000629 13 6 -0.000000585 -0.000000210 -0.000000638 14 6 -0.000000487 -0.000000138 -0.000000145 15 6 -0.000000759 -0.000000316 0.000000020 16 6 -0.000001043 -0.000000332 0.000000277 17 6 -0.000001301 -0.000000419 0.000000425 18 6 -0.000001326 -0.000000479 0.000000289 19 6 -0.000001069 -0.000000176 -0.000000009 20 6 -0.000000770 -0.000000308 -0.000000101 21 6 -0.000000131 -0.000000057 -0.000000130 22 6 0.000000182 0.000000062 0.000000058 23 6 0.000000686 0.000000232 0.000000271 24 6 0.000000812 0.000000246 0.000000176 25 6 0.000001172 0.000000388 0.000000264 26 6 0.000001518 0.000000472 0.000000453 27 6 0.000001882 0.000000607 0.000000487 28 6 0.000001880 0.000000602 0.000000402 29 6 0.000001529 0.000000507 0.000000231 30 6 0.000001176 0.000000411 0.000000175 31 6 0.000002249 0.000000730 0.000000459 32 1 -0.000001803 -0.000000596 -0.000000919 33 1 -0.000000974 -0.000000331 -0.000000509 34 1 -0.000001049 -0.000000335 0.000000393 35 1 -0.000001466 -0.000000462 0.000000476 36 1 -0.000000085 -0.000000036 -0.000000243 37 1 0.000000846 0.000000299 0.000000411 38 1 0.000001461 0.000000472 0.000000486 39 1 0.000002087 0.000000675 0.000000581 40 1 0.000001601 0.000000534 0.000000176 41 1 0.000000968 0.000000319 0.000000079 42 1 -0.000000537 -0.000000184 -0.000000792 43 1 -0.000000401 -0.000000137 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002546 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000067 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 25 52 Trust test= 0.00D+00 RLast= 5.80D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 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 --- 0.00060 0.00207 0.00413 0.00543 0.00685 Eigenvalues --- 0.01142 0.01489 0.01547 0.01712 0.01797 Eigenvalues --- 0.01817 0.01831 0.01893 0.02051 0.02075 Eigenvalues --- 0.02081 0.02129 0.02138 0.02144 0.02176 Eigenvalues --- 0.02180 0.02186 0.02210 0.02218 0.02248 Eigenvalues --- 0.02339 0.02404 0.02417 0.02472 0.02507 Eigenvalues --- 0.02529 0.03631 0.04817 0.04987 0.05512 Eigenvalues --- 0.06038 0.06269 0.06693 0.07066 0.07410 Eigenvalues --- 0.07751 0.08492 0.09341 0.11256 0.12812 Eigenvalues --- 0.15016 0.15700 0.15775 0.15899 0.15994 Eigenvalues --- 0.16001 0.16007 0.16018 0.16038 0.16146 Eigenvalues --- 0.16179 0.16237 0.18855 0.21747 0.22064 Eigenvalues --- 0.22665 0.22998 0.23256 0.23746 0.23813 Eigenvalues --- 0.23892 0.23975 0.24258 0.24850 0.24982 Eigenvalues --- 0.25103 0.25201 0.25695 0.25893 0.26400 Eigenvalues --- 0.27618 0.28432 0.32188 0.33141 0.34345 Eigenvalues --- 0.34468 0.34880 0.34978 0.35250 0.35330 Eigenvalues --- 0.35368 0.35397 0.35449 0.35536 0.35817 Eigenvalues --- 0.35861 0.35932 0.36292 0.37305 0.39997 Eigenvalues --- 0.40703 0.40906 0.41360 0.42021 0.42512 Eigenvalues --- 0.43247 0.44312 0.45154 0.45776 0.45971 Eigenvalues --- 0.46674 0.46709 0.46863 0.47591 0.48756 Eigenvalues --- 0.49361 0.50883 0.51782 0.52448 0.52699 Eigenvalues --- 0.53555 0.54219 0.54470 0.56168 0.57234 Eigenvalues --- 0.59929 0.65520 1.26927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.39009691D-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: 0.00415 0.99585 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 -0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 -0.00000 0.00000 0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 -0.00000 -0.00000 0.00000 -0.00000 2.55208 R10 2.49430 0.00000 -0.00000 0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 -0.00000 0.00000 2.54315 R12 2.72192 0.00000 -0.00000 0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 -0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 -0.00000 0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 -0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63760 0.00000 -0.00000 0.00000 -0.00000 2.63760 R28 2.61840 0.00000 -0.00000 0.00000 0.00000 2.61840 R29 2.06044 -0.00000 -0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 -0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 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0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00000 0.00000 -3.13204 D78 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D79 -3.09280 0.00000 0.00000 -0.00000 0.00000 -3.09280 D80 0.04960 0.00000 0.00000 -0.00000 0.00000 0.04960 D81 0.05908 0.00000 0.00000 -0.00000 0.00000 0.05908 D82 -3.08171 0.00000 0.00000 -0.00000 0.00000 -3.08170 D83 -3.13860 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 -0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 -0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 -0.00000 0.00000 -3.13515 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D93 3.13671 0.00000 -0.00000 0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 -0.00000 0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14060 0.00000 -0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.149786D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200633 5.357081 7.722679 2 9 0 -0.350329 7.417670 1.470752 3 9 0 2.953033 10.149579 4.813952 4 8 0 2.730517 5.925537 5.047785 5 1 0 1.785866 5.732432 4.980419 6 7 0 5.157764 6.088620 1.631128 7 7 0 4.905914 8.150340 2.525103 8 7 0 4.746081 7.199315 3.470547 9 7 0 1.883079 7.727619 8.746274 10 7 0 -0.105866 9.147191 15.942161 11 6 0 5.151227 7.434032 1.443932 12 6 0 4.894560 5.980230 2.920179 13 6 0 4.414735 7.548954 4.827990 14 6 0 2.915056 7.316998 5.135231 15 6 0 2.014598 8.094478 4.123516 16 6 0 1.193859 7.391055 3.236690 17 6 0 0.433600 8.105356 2.323387 18 6 0 0.416630 9.500917 2.307412 19 6 0 1.256352 10.198349 3.160838 20 6 0 2.045558 9.486271 4.024506 21 6 0 2.563431 7.842090 6.471009 22 6 0 2.206547 7.121617 7.593471 23 6 0 1.769023 5.504592 9.340601 24 6 0 1.643031 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069440 6.427817 12.128641 27 6 0 0.715368 6.893326 13.384774 28 6 0 0.558098 8.269106 13.595890 29 6 0 0.758885 9.171607 12.542468 30 6 0 1.112203 8.695746 11.291218 31 6 0 0.191981 8.753360 14.890241 32 1 0 5.338801 7.900883 0.486267 33 1 0 4.803956 5.067566 3.491068 34 1 0 1.168697 6.308308 3.199117 35 1 0 -0.299767 9.996162 1.651405 36 1 0 2.577582 8.920123 6.596196 37 1 0 1.618276 4.621558 9.947180 38 1 0 1.190686 5.359525 11.987082 39 1 0 0.561415 6.197748 14.202216 40 1 0 0.636743 10.236138 12.709726 41 1 0 1.268910 9.385409 10.469554 42 1 0 4.668679 8.597140 4.970093 43 1 0 4.999625 6.932016 5.514441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059747 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798734 4.440846 4.571781 0.966537 0.000000 6 N 6.810783 5.668437 5.610935 4.194242 4.765954 7 N 6.491197 5.410781 3.612413 4.005749 4.648608 8 N 5.287132 5.479075 3.704567 2.858792 3.632401 9 N 2.601545 7.616916 4.740659 4.200533 4.262850 10 N 9.340490 14.576444 11.584416 11.709464 11.636109 11 C 7.241713 5.501646 4.854203 4.595993 5.169898 12 C 5.541622 5.628138 4.973869 3.035257 3.737643 13 C 4.252738 5.830448 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525696 3.617749 2.362372 2.463963 2.523066 16 C 5.027399 2.346010 3.632067 2.790900 2.478324 17 C 6.310925 1.347013 4.090148 4.177293 3.810408 18 C 7.048345 2.372372 3.624479 5.064292 4.818843 19 C 6.718627 3.629048 2.369366 4.898026 4.851358 20 C 5.545335 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802819 2.867426 2.393043 2.697614 22 C 1.769270 6.641758 4.177501 2.861060 2.989122 23 C 1.680987 8.371741 6.593052 4.419268 4.366163 24 C 2.560208 8.510931 6.059648 4.890891 4.877310 25 C 3.989390 9.733948 7.067454 6.350243 6.312805 26 C 4.673176 10.797507 8.420458 7.290404 7.217611 27 C 6.051891 11.973077 9.437654 8.631502 8.551423 28 C 6.758137 12.188895 9.294855 9.125887 9.064683 29 C 6.313447 11.264527 8.093249 8.402058 8.370616 30 C 5.006579 10.010696 6.888923 7.019505 7.004373 31 C 8.181890 13.496698 10.540609 10.550577 10.481939 32 H 8.287622 5.793868 5.429307 5.613607 6.125596 33 H 4.976710 6.014259 5.568015 2.731050 3.430609 34 H 4.736279 2.554480 4.532870 2.450177 1.971184 35 H 8.039493 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197480 3.374687 3.660455 37 H 2.414237 9.140213 7.660981 5.190522 5.092234 38 H 4.382366 10.826075 8.803652 7.130589 7.041778 39 H 6.736331 12.822234 10.463093 9.411839 9.314363 40 H 7.149936 11.628956 8.228970 9.037174 9.019204 41 H 4.963955 9.352667 5.950299 6.595649 6.613781 42 H 4.915889 6.231131 2.319027 3.301511 4.064145 43 H 3.897575 6.723785 3.877104 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002199 6.929589 6.025711 0.000000 10 N 15.552052 14.357197 13.523194 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516785 12 C 1.320105 2.205808 1.345778 6.787178 14.304053 13 C 3.592297 2.430270 1.440379 4.668421 12.104338 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639157 12.053421 16 C 4.470649 3.855155 3.565072 5.562717 12.891947 17 C 5.183066 4.477087 4.553503 6.595237 13.669216 18 C 5.880432 4.693092 5.039286 6.837690 13.649341 19 C 5.869489 4.232943 4.611761 6.139577 12.896620 20 C 5.192120 3.494932 3.581880 5.041265 12.115037 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732481 5.833798 4.842910 1.341949 8.896676 23 C 8.441601 7.955569 6.796506 2.303928 7.769449 24 C 8.857446 8.011277 6.991071 1.335947 6.853958 25 C 10.280554 9.321500 8.355858 2.435663 5.383672 26 C 11.270636 10.483967 9.437982 3.713745 4.829004 27 C 12.590895 11.707827 10.706642 4.855438 3.506360 28 C 13.002576 11.894534 11.009370 5.056437 2.591693 29 C 12.161920 10.889833 10.103833 4.214262 3.508034 30 C 10.792637 9.567366 8.752559 2.829887 4.828951 31 C 14.407079 13.246941 12.392107 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434182 33 H 2.151071 3.232179 2.132633 6.574542 13.992120 34 H 4.291795 4.220683 3.696653 5.770246 13.117505 35 H 6.712223 5.591916 6.049151 7.761977 14.317265 36 H 6.271097 4.752631 4.175315 2.554845 9.726228 37 H 9.156253 8.851446 7.640339 3.340646 7.706739 38 H 11.113734 10.541377 9.410475 4.073096 5.627620 39 H 13.385462 12.611196 11.562149 5.818471 3.488823 40 H 12.663999 11.238457 10.558001 4.853346 3.490832 41 H 10.203420 8.824256 8.115161 2.468838 5.647671 42 H 4.204827 2.496776 2.051474 4.772335 11.978528 43 H 3.976989 3.229433 2.076833 4.559670 11.819915 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548301 0.000000 15 C 4.177895 3.769913 2.560183 1.561687 0.000000 16 C 4.344720 3.973134 3.596000 2.563682 1.398170 17 C 4.845630 4.977197 4.736250 3.832180 2.395859 18 C 5.237750 5.729099 5.113543 4.359839 2.798179 19 C 5.075359 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825363 5.510702 3.564631 2.565755 3.608862 23 C 8.804512 7.156608 5.616303 4.720524 5.829733 24 C 9.012892 7.592360 5.670560 4.786020 5.750353 25 C 10.377927 9.017945 6.991400 6.156783 7.027245 26 C 11.482006 9.981366 8.108480 7.287299 8.231228 27 C 12.749625 11.305183 9.345251 8.548280 9.428768 28 C 13.017844 11.747965 9.605641 8.834280 9.585288 29 C 12.061897 10.948843 8.689731 7.934470 8.579964 30 C 10.717961 9.578860 7.348141 6.561052 7.249262 31 C 14.392289 13.156249 10.978668 10.229296 10.939763 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495384 3.750667 3.837863 2.795669 2.181849 35 H 6.026682 6.687192 6.189189 5.445186 3.883816 36 H 5.947937 5.246377 2.895132 2.195067 2.666981 37 H 9.627928 7.871390 6.526556 5.665853 6.792150 38 H 11.451965 9.813904 8.151116 7.331645 8.366270 39 H 13.615014 12.087508 10.224967 9.434117 10.358065 40 H 12.455942 11.492476 9.144175 8.431196 8.955903 41 H 10.017091 9.040667 6.715357 5.953413 6.518800 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541183 4.669931 4.969507 4.268214 2.992808 22 C 4.481035 5.646668 6.066901 5.478812 4.284275 23 C 6.414615 7.601882 8.201544 7.777124 6.647639 24 C 6.526747 7.604445 7.972068 7.378921 6.293457 25 C 7.832314 8.819833 9.068336 8.414731 7.409753 26 C 8.944837 9.968021 10.311482 9.730023 8.716878 27 C 10.171544 11.131158 11.384056 10.758472 9.803438 28 C 10.415767 11.274379 11.356369 10.634842 9.762450 29 C 9.484571 10.279704 10.246071 9.450750 8.620338 30 C 8.159921 9.012827 9.046596 8.269322 7.368934 31 C 11.775606 12.585869 12.607018 11.865909 11.047041 32 H 5.000529 5.241929 5.486752 5.394263 5.087046 33 H 4.300710 5.449005 6.348564 6.246558 5.236245 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849475 4.837428 3.896306 2.686478 37 H 7.271927 8.465372 9.144297 8.791248 7.676332 38 H 8.983123 10.074709 10.556814 10.065840 9.009077 39 H 11.048382 12.031703 12.345779 11.764344 10.798280 40 H 9.906730 10.604600 10.430587 9.569045 8.830635 41 H 7.503160 8.288324 8.207332 7.353800 6.492458 42 H 4.066166 5.018247 5.097706 4.181059 2.926679 43 H 4.459004 5.692814 6.155333 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726748 3.019094 2.506616 1.400876 27 C 7.219116 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548943 4.971855 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597216 7.805806 9.843005 10.006238 11.351955 33 H 4.647363 5.272132 6.604456 7.213968 8.658962 34 H 3.873376 4.587913 6.222875 6.566117 7.934741 35 H 6.005541 7.060649 9.142091 8.880154 9.914669 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202792 4.841567 2.712818 2.746667 2.167436 39 H 8.153741 6.872810 5.057083 4.651610 3.403793 40 H 6.954509 6.191978 5.917820 4.623419 3.405013 41 H 4.477274 3.778329 4.072516 2.667565 2.149516 42 H 2.693496 3.888621 6.088776 5.900615 7.096785 43 H 2.770974 3.487062 5.207094 5.385780 6.700968 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487683 13.739097 13.958973 12.959258 11.629398 33 H 9.508132 10.859806 11.418608 10.730033 9.361361 34 H 8.930875 10.212510 10.597662 9.780830 8.437129 35 H 11.152592 12.179083 12.099148 10.973418 9.829077 36 H 6.252522 7.325335 7.314222 6.223267 4.923506 37 H 2.884885 4.218202 5.267036 5.308203 4.319903 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300922 9.451905 9.560798 8.541509 7.253611 43 H 7.710267 8.960943 9.317982 8.508397 7.182893 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837311 4.164441 0.000000 34 H 11.983932 5.223564 3.852244 0.000000 35 H 13.306133 6.127087 7.329626 4.260524 0.000000 36 H 8.631922 6.781918 5.425935 4.510730 5.821337 37 H 6.598481 10.682001 7.213104 6.970194 10.069020 38 H 4.576446 12.487358 9.237057 8.839061 11.425677 39 H 2.672267 14.623657 11.576060 11.020399 13.141250 40 H 2.674152 13.303222 11.360610 10.303519 11.100501 41 H 4.593662 10.882732 8.935300 7.895432 8.977390 42 H 10.884603 4.586778 3.829323 4.541474 6.136482 43 H 10.692819 5.131888 2.758351 4.519485 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607798 2.211025 0.000000 39 H 8.326331 4.659041 2.450596 0.000000 40 H 6.547824 6.333923 4.960889 4.306018 0.000000 41 H 4.114853 4.805123 4.303109 4.959284 2.478255 42 H 2.668561 7.062692 8.474475 10.385509 8.879456 43 H 3.314975 6.034974 7.673059 9.783368 9.040138 41 42 43 41 H 0.000000 42 H 6.513361 0.000000 43 H 6.670121 1.782829 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): 0.3167419 0.0585090 0.0553885 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 2805.6458117910 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3215. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2844 1374. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2483 1735. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 1 cycles NFock= 1 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 0.000000268 0.000000045 0.000000033 2 9 -0.000001533 -0.000000464 0.000000755 3 9 -0.000000606 -0.000000242 -0.000000515 4 8 -0.000000501 -0.000000168 -0.000000003 5 1 -0.000000565 -0.000000172 0.000000287 6 7 -0.000001497 -0.000000505 -0.000000707 7 7 -0.000001237 -0.000000422 -0.000000832 8 7 -0.000000951 -0.000000326 -0.000000690 9 7 0.000000516 0.000000324 0.000000043 10 7 0.000002532 0.000000838 0.000000498 11 6 -0.000001551 -0.000000473 -0.000000828 12 6 -0.000001121 -0.000000371 -0.000000619 13 6 -0.000000597 -0.000000199 -0.000000638 14 6 -0.000000443 -0.000000199 -0.000000291 15 6 -0.000000877 -0.000000074 -0.000000102 16 6 -0.000001039 -0.000000345 0.000000308 17 6 -0.000001233 -0.000000329 0.000000442 18 6 -0.000001130 -0.000000060 0.000000492 19 6 -0.000001058 -0.000001180 0.000000022 20 6 -0.000000920 0.000000081 -0.000000247 21 6 -0.000000064 0.000000014 -0.000000273 22 6 0.000000165 -0.000000022 0.000000095 23 6 0.000000638 0.000000203 0.000000444 24 6 0.000000760 0.000000163 0.000000342 25 6 0.000001162 0.000000404 0.000000288 26 6 0.000001413 0.000000462 0.000000419 27 6 0.000001766 0.000000591 0.000000462 28 6 0.000001879 0.000000632 0.000000397 29 6 0.000001636 0.000000517 0.000000271 30 6 0.000001289 0.000000415 0.000000208 31 6 0.000002258 0.000000723 0.000000444 32 1 -0.000001808 -0.000000598 -0.000000924 33 1 -0.000000968 -0.000000320 -0.000000512 34 1 -0.000001048 -0.000000338 0.000000393 35 1 -0.000001471 -0.000000511 0.000000500 36 1 -0.000000084 0.000000031 -0.000000223 37 1 0.000000831 0.000000220 0.000000458 38 1 0.000001397 0.000000448 0.000000465 39 1 0.000002018 0.000000662 0.000000572 40 1 0.000001666 0.000000536 0.000000191 41 1 0.000001037 0.000000334 0.000000083 42 1 -0.000000545 -0.000000175 -0.000000787 43 1 -0.000000387 -0.000000149 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002532 RMS 0.000000798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000080 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 25 53 DE= 9.55D-12 DEPred=-3.15D-12 R=-3.03D+00 Trust test=-3.03D+00 RLast= 5.23D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 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 --- 0.00060 0.00304 0.00394 0.00513 0.00647 Eigenvalues --- 0.01143 0.01508 0.01549 0.01713 0.01797 Eigenvalues --- 0.01833 0.01846 0.01954 0.02074 0.02078 Eigenvalues --- 0.02091 0.02119 0.02138 0.02145 0.02179 Eigenvalues --- 0.02184 0.02190 0.02210 0.02216 0.02267 Eigenvalues --- 0.02368 0.02404 0.02419 0.02479 0.02508 Eigenvalues --- 0.02546 0.03646 0.04833 0.04982 0.05424 Eigenvalues --- 0.05573 0.06282 0.06676 0.07068 0.07397 Eigenvalues --- 0.07734 0.08491 0.09316 0.11350 0.12741 Eigenvalues --- 0.14637 0.15724 0.15745 0.15877 0.15977 Eigenvalues --- 0.15997 0.16003 0.16009 0.16035 0.16145 Eigenvalues --- 0.16150 0.16189 0.18787 0.21826 0.22063 Eigenvalues --- 0.22613 0.22996 0.23245 0.23715 0.23789 Eigenvalues --- 0.23871 0.23975 0.24188 0.24824 0.24977 Eigenvalues --- 0.25084 0.25196 0.25684 0.25873 0.26221 Eigenvalues --- 0.27618 0.28388 0.32218 0.33172 0.34314 Eigenvalues --- 0.34501 0.34821 0.34973 0.35243 0.35328 Eigenvalues --- 0.35366 0.35381 0.35450 0.35534 0.35821 Eigenvalues --- 0.35859 0.35927 0.36283 0.37153 0.39801 Eigenvalues --- 0.40556 0.40835 0.41285 0.42052 0.42511 Eigenvalues --- 0.43271 0.44148 0.45046 0.45746 0.45964 Eigenvalues --- 0.46646 0.46723 0.46855 0.47655 0.48559 Eigenvalues --- 0.49383 0.50835 0.51875 0.52443 0.52522 Eigenvalues --- 0.53581 0.54137 0.54455 0.56022 0.57205 Eigenvalues --- 0.59943 0.65560 1.26768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.11679889D-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: 0.58053 0.41947 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 -0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 -0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 -0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 0.00000 -0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 -0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 -0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 -0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 -0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 -0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 -0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 -0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 -0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 -0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 -0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 -0.00000 -0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 -0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 0.00000 -0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 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-0.00000 -0.00101 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 0.00000 0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 0.00000 0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.279701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200642 5.357079 7.722681 2 9 0 -0.350345 7.417672 1.470775 3 9 0 2.953047 10.149576 4.813950 4 8 0 2.730526 5.925535 5.047785 5 1 0 1.785875 5.732429 4.980422 6 7 0 5.157758 6.088622 1.631117 7 7 0 4.905912 8.150341 2.525096 8 7 0 4.746084 7.199314 3.470539 9 7 0 1.883088 7.727618 8.746275 10 7 0 -0.105887 9.147197 15.942152 11 6 0 5.151221 7.434035 1.443923 12 6 0 4.894561 5.980230 2.920168 13 6 0 4.414744 7.548951 4.827985 14 6 0 2.915066 7.316996 5.135232 15 6 0 2.014603 8.094476 4.123522 16 6 0 1.193856 7.391054 3.236702 17 6 0 0.433591 8.105357 2.323405 18 6 0 0.416623 9.500918 2.307430 19 6 0 1.256352 10.198348 3.160849 20 6 0 2.045565 9.486269 4.024511 21 6 0 2.563445 7.842087 6.471010 22 6 0 2.206558 7.121615 7.593472 23 6 0 1.769028 5.504590 9.340601 24 6 0 1.643036 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069434 6.427818 12.128639 27 6 0 0.715357 6.893329 13.384770 28 6 0 0.558088 8.269109 13.595884 29 6 0 0.758881 9.171609 12.542463 30 6 0 1.112205 8.695747 11.291215 31 6 0 0.191965 8.753364 14.890233 32 1 0 5.338790 7.900887 0.486258 33 1 0 4.803959 5.067565 3.491056 34 1 0 1.168691 6.308308 3.199129 35 1 0 -0.299779 9.996165 1.651429 36 1 0 2.577598 8.920121 6.596198 37 1 0 1.618278 4.621557 9.947181 38 1 0 1.190680 5.359526 11.987082 39 1 0 0.561399 6.197751 14.202212 40 1 0 0.636740 10.236140 12.709720 41 1 0 1.268916 9.385408 10.469551 42 1 0 4.668689 8.597137 4.970088 43 1 0 4.999636 6.932011 5.514432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059738 0.000000 3 F 5.656400 5.436223 0.000000 4 O 2.785496 4.951085 4.236357 0.000000 5 H 2.798732 4.440845 4.571782 0.966537 0.000000 6 N 6.810789 5.668447 5.610930 4.194243 4.765954 7 N 6.491201 5.410789 3.612406 4.005749 4.648607 8 N 5.287137 5.479081 3.704563 2.858792 3.632401 9 N 2.601545 7.616901 4.740661 4.200533 4.262848 10 N 9.340490 14.576411 11.584417 11.709465 11.636104 11 C 7.241717 5.501656 4.854196 4.595994 5.169898 12 C 5.541628 5.628145 4.973865 3.035258 3.737643 13 C 4.252743 5.830452 2.983288 2.349549 3.199053 14 C 3.323638 4.909306 2.850996 1.406366 1.951894 15 C 4.525693 3.617749 2.362372 2.463963 2.523066 16 C 5.027393 2.346010 3.632067 2.790901 2.478323 17 C 6.310918 1.347013 4.090148 4.177294 3.810407 18 C 7.048338 2.372372 3.624478 5.064293 4.818843 19 C 6.718622 3.629048 2.369366 4.898025 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802814 2.867428 2.393043 2.697614 22 C 1.769270 6.641748 4.177503 2.861061 2.989120 23 C 1.680987 8.371725 6.593054 4.419270 4.366161 24 C 2.560208 8.510914 6.059650 4.890892 4.877307 25 C 3.989391 9.733925 7.067456 6.350244 6.312801 26 C 4.673176 10.797483 8.420460 7.290405 7.217608 27 C 6.051891 11.973050 9.437656 8.631504 8.551419 28 C 6.758137 12.188866 9.294856 9.125888 9.064678 29 C 6.313447 11.264500 8.093250 8.402058 8.370612 30 C 5.006579 10.010673 6.888924 7.019506 7.004369 31 C 8.181891 13.496667 10.540610 10.550578 10.481935 32 H 8.287626 5.793879 5.429300 5.613607 6.125596 33 H 4.976718 6.014265 5.568012 2.731050 3.430609 34 H 4.736272 2.554480 4.532870 2.450178 1.971181 35 H 8.039485 2.585308 4.539378 6.106391 5.797550 36 H 3.755839 6.090990 2.197483 3.374687 3.660455 37 H 2.414237 9.140196 7.660983 5.190524 5.092231 38 H 4.382367 10.826053 8.803655 7.130591 7.041775 39 H 6.736332 12.822206 10.463095 9.411841 9.314358 40 H 7.149935 11.628928 8.228970 9.037173 9.019200 41 H 4.963955 9.352645 5.950300 6.595648 6.613777 42 H 4.915893 6.231135 2.319025 3.301510 4.064145 43 H 3.897582 6.723788 3.877103 2.525789 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002202 6.929590 6.025714 0.000000 10 N 15.552060 14.357201 13.523202 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005700 15.516789 12 C 1.320105 2.205808 1.345778 6.787182 14.304062 13 C 3.592297 2.430270 1.440379 4.668426 12.104346 14 C 4.337901 3.386848 2.477433 3.777992 11.369491 15 C 4.484971 3.304202 2.947659 4.639151 12.053411 16 C 4.470655 3.855160 3.565076 5.562707 12.891929 17 C 5.183072 4.477093 4.553507 6.595225 13.669189 18 C 5.880436 4.693096 5.039289 6.837678 13.649314 19 C 5.869489 4.232942 4.611761 6.139567 12.896601 20 C 5.192118 3.494930 3.581879 5.041260 12.115026 21 C 5.764518 4.599175 3.765620 2.377565 9.926287 22 C 6.732484 5.833800 4.842913 1.341949 8.896676 23 C 8.441608 7.955574 6.796513 2.303928 7.769450 24 C 8.857451 8.011281 6.991077 1.335947 6.853958 25 C 10.280560 9.321504 8.355864 2.435663 5.383672 26 C 11.270644 10.483973 9.437990 3.713745 4.829004 27 C 12.590903 11.707833 10.706650 4.855438 3.506360 28 C 13.002583 11.894538 11.009377 5.056437 2.591693 29 C 12.161925 10.889835 10.103838 4.214261 3.508034 30 C 10.792641 9.567368 8.752563 2.829886 4.828951 31 C 14.407086 13.246945 12.392114 6.454477 1.162047 32 H 2.151227 2.099160 3.122409 8.955433 16.434185 33 H 2.151071 3.232179 2.132633 6.574548 13.992132 34 H 4.291804 4.220690 3.696660 5.770236 13.117487 35 H 6.712229 5.591921 6.049155 7.761961 14.317230 36 H 6.271096 4.752629 4.175314 2.554846 9.726228 37 H 9.156261 8.851452 7.640346 3.340646 7.706740 38 H 11.113744 10.541384 9.410484 4.073097 5.627621 39 H 13.385472 12.611203 11.562159 5.818471 3.488823 40 H 12.664002 11.238458 10.558005 4.853346 3.490832 41 H 10.203422 8.824256 8.115163 2.468838 5.647671 42 H 4.204827 2.496776 2.051474 4.772339 11.978536 43 H 3.976989 3.229433 2.076833 4.559679 11.819930 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317389 3.257583 1.548301 0.000000 15 C 4.177895 3.769914 2.560184 1.561687 0.000000 16 C 4.344726 3.973139 3.596002 2.563682 1.398170 17 C 4.845637 4.977202 4.736253 3.832180 2.395859 18 C 5.237754 5.729103 5.113545 4.359839 2.798179 19 C 5.075359 5.575572 4.446806 3.866744 2.434740 20 C 4.529482 4.650662 3.164140 2.587563 1.395654 21 C 5.668748 4.637789 2.492543 1.477722 2.423970 22 C 6.825365 5.510706 3.564635 2.565756 3.608858 23 C 8.804517 7.156616 5.616310 4.720525 5.829729 24 C 9.012896 7.592367 5.670567 4.786021 5.750348 25 C 10.377931 9.017952 6.991407 6.156783 7.027238 26 C 11.482013 9.981376 8.108489 7.287300 8.231221 27 C 12.749631 11.305193 9.345260 8.548281 9.428760 28 C 13.017849 11.747973 9.605649 8.834281 9.585279 29 C 12.061899 10.948849 8.689737 7.934470 8.579955 30 C 10.717963 9.578866 7.348146 6.561052 7.249253 31 C 14.392294 13.156258 10.978676 10.229296 10.939754 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164458 34 H 4.495393 3.750674 3.837867 2.795669 2.181849 35 H 6.026688 6.687196 6.189191 5.445187 3.883816 36 H 5.947935 5.246376 2.895132 2.195067 2.666979 37 H 9.627934 7.871399 6.526564 5.665855 6.792146 38 H 11.451973 9.813915 8.151125 7.331647 8.366264 39 H 13.615021 12.087519 10.224976 9.434119 10.358058 40 H 12.455943 11.492481 9.144181 8.431195 8.955893 41 H 10.017091 9.040670 6.715361 5.953411 6.518791 42 H 3.744261 3.331875 1.087830 2.177436 2.830816 43 H 4.104150 2.765344 1.092668 2.153470 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385596 0.000000 20 C 2.394990 2.720137 2.366861 1.369608 0.000000 21 C 3.541180 4.669927 4.969503 4.268211 2.992807 22 C 4.481027 5.646660 6.066893 5.478807 4.284272 23 C 6.414605 7.601870 8.201533 7.777116 6.647635 24 C 6.526735 7.604431 7.972054 7.378911 6.293452 25 C 7.832300 8.819815 9.068318 8.414718 7.409746 26 C 8.944823 9.968002 10.311463 9.730010 8.716871 27 C 10.171528 11.131137 11.384034 10.758457 9.803430 28 C 10.415750 11.274356 11.356345 10.634825 9.762441 29 C 9.484554 10.279682 10.246048 9.450733 8.620329 30 C 8.159906 9.012807 9.046576 8.269307 7.368926 31 C 11.775588 12.585844 12.606992 11.865891 11.047031 32 H 5.000535 5.241936 5.486756 5.394262 5.087043 33 H 4.300714 5.449009 6.348567 6.246558 5.236245 34 H 1.083690 2.129941 3.399043 3.891216 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941954 4.849471 4.837424 3.896303 2.686476 37 H 7.271917 8.465359 9.144284 8.791240 7.676328 38 H 8.983110 10.074692 10.556796 10.065828 9.009071 39 H 11.048366 12.031681 12.345757 11.764329 10.798272 40 H 9.906713 10.604577 10.430563 9.569027 8.830625 41 H 7.503146 8.288305 8.207312 7.353785 6.492449 42 H 4.066169 5.018251 5.097709 4.181061 2.926680 43 H 4.459006 5.692816 6.155335 5.497316 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420468 0.000000 24 C 3.524351 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548942 4.971855 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621183 5.691925 4.221625 32 H 6.597216 7.805808 9.843010 10.006241 11.351958 33 H 4.647364 5.272137 6.604466 7.213977 8.658972 34 H 3.873373 4.587906 6.222865 6.566105 7.934728 35 H 6.005536 7.060639 9.142077 8.880136 9.914647 36 H 1.085371 2.089700 4.455489 3.866105 4.926005 37 H 4.832072 3.483721 1.081856 2.240735 2.943587 38 H 6.202793 4.841567 2.712819 2.746667 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954508 6.191977 5.917820 4.623419 3.405013 41 H 4.477273 3.778328 4.072516 2.667565 2.149516 42 H 2.693496 3.888624 6.088782 5.900621 7.096792 43 H 2.770976 3.487068 5.207104 5.385791 6.700981 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487689 13.739102 13.958976 12.959259 11.629399 33 H 9.508143 10.859818 11.418618 10.730042 9.361369 34 H 8.930861 10.212494 10.597645 9.780814 8.437115 35 H 11.152568 12.179055 12.099118 10.973389 9.829051 36 H 6.252522 7.325335 7.314222 6.223267 4.923505 37 H 2.884886 4.218203 5.267037 5.308204 4.319903 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300930 9.451914 9.560806 8.541515 7.253616 43 H 7.710281 8.960958 9.317996 8.508409 7.182904 31 32 33 34 35 31 C 0.000000 32 H 15.319629 0.000000 33 H 12.837322 4.164441 0.000000 34 H 11.983914 5.223572 3.852250 0.000000 35 H 13.306100 6.127094 7.329629 4.260524 0.000000 36 H 8.631922 6.781916 5.425935 4.510727 5.821332 37 H 6.598482 10.682007 7.213115 6.970183 10.069004 38 H 4.576446 12.487365 9.237070 8.839048 11.425655 39 H 2.672267 14.623663 11.576074 11.020383 13.141222 40 H 2.674152 13.303221 11.360617 10.303502 11.100470 41 H 4.593662 10.882730 8.935305 7.895418 8.977366 42 H 10.884610 4.586778 3.829323 4.541478 6.136486 43 H 10.692833 5.131888 2.758350 4.519487 7.238482 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607798 2.211026 0.000000 39 H 8.326332 4.659042 2.450596 0.000000 40 H 6.547823 6.333923 4.960889 4.306018 0.000000 41 H 4.114852 4.805123 4.303109 4.959284 2.478255 42 H 2.668561 7.062698 8.474484 10.385518 8.879462 43 H 3.314976 6.034985 7.673073 9.783384 9.040149 41 42 43 41 H 0.000000 42 H 6.513365 0.000000 43 H 6.670130 1.782829 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): 0.3167413 0.0585091 0.0553886 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 2805.6458986161 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000006 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 3107 2987. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3341 2671. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 4 cycles NFock= 4 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 0.000000195 0.000000106 0.000000298 2 9 -0.000001517 -0.000000498 0.000000712 3 9 -0.000000525 -0.000000144 -0.000000380 4 8 -0.000000501 -0.000000156 0.000000001 5 1 -0.000000565 -0.000000172 0.000000262 6 7 -0.000001503 -0.000000469 -0.000000711 7 7 -0.000001212 -0.000000355 -0.000000829 8 7 -0.000000986 -0.000000321 -0.000000697 9 7 0.000000521 0.000000096 0.000000147 10 7 0.000002563 0.000000817 0.000000495 11 6 -0.000001536 -0.000000571 -0.000000803 12 6 -0.000001098 -0.000000384 -0.000000648 13 6 -0.000000597 -0.000000198 -0.000000612 14 6 -0.000000577 -0.000000166 -0.000000182 15 6 -0.000000693 -0.000000425 0.000000099 16 6 -0.000001051 -0.000000337 0.000000253 17 6 -0.000001309 -0.000000366 0.000000449 18 6 -0.000001360 -0.000000637 0.000000227 19 6 -0.000001085 0.000000056 -0.000000019 20 6 -0.000000783 -0.000000394 -0.000000119 21 6 -0.000000156 -0.000000066 -0.000000044 22 6 0.000000200 0.000000064 -0.000000034 23 6 0.000000691 0.000000215 0.000000204 24 6 0.000000791 0.000000328 0.000000128 25 6 0.000001175 0.000000361 0.000000260 26 6 0.000001465 0.000000488 0.000000400 27 6 0.000001820 0.000000620 0.000000464 28 6 0.000001892 0.000000585 0.000000387 29 6 0.000001583 0.000000512 0.000000266 30 6 0.000001228 0.000000397 0.000000182 31 6 0.000002233 0.000000751 0.000000455 32 1 -0.000001806 -0.000000594 -0.000000916 33 1 -0.000000968 -0.000000320 -0.000000510 34 1 -0.000001050 -0.000000337 0.000000396 35 1 -0.000001463 -0.000000456 0.000000464 36 1 -0.000000080 -0.000000042 -0.000000236 37 1 0.000000865 0.000000319 0.000000401 38 1 0.000001427 0.000000473 0.000000478 39 1 0.000002054 0.000000670 0.000000578 40 1 0.000001643 0.000000534 0.000000191 41 1 0.000001008 0.000000325 0.000000091 42 1 -0.000000545 -0.000000173 -0.000000807 43 1 -0.000000389 -0.000000136 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002563 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000038 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 25 54 DE= 0.00D+00 DEPred=-6.28D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 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 --- 0.00064 0.00228 0.00393 0.00516 0.00737 Eigenvalues --- 0.01161 0.01498 0.01547 0.01711 0.01797 Eigenvalues --- 0.01823 0.01833 0.01909 0.02058 0.02076 Eigenvalues --- 0.02083 0.02125 0.02139 0.02144 0.02178 Eigenvalues --- 0.02180 0.02187 0.02211 0.02217 0.02242 Eigenvalues --- 0.02350 0.02408 0.02418 0.02476 0.02507 Eigenvalues --- 0.02529 0.03614 0.04801 0.04975 0.05499 Eigenvalues --- 0.05713 0.06295 0.06702 0.07027 0.07405 Eigenvalues --- 0.07737 0.08492 0.09338 0.11341 0.12794 Eigenvalues --- 0.15051 0.15709 0.15764 0.15917 0.15989 Eigenvalues --- 0.15999 0.16003 0.16009 0.16036 0.16147 Eigenvalues --- 0.16175 0.16218 0.18987 0.21624 0.22062 Eigenvalues --- 0.22652 0.22992 0.23279 0.23736 0.23805 Eigenvalues --- 0.23904 0.23976 0.24272 0.24844 0.24974 Eigenvalues --- 0.25081 0.25203 0.25694 0.25880 0.26307 Eigenvalues --- 0.27627 0.28419 0.32219 0.33251 0.34319 Eigenvalues --- 0.34482 0.34854 0.34971 0.35251 0.35327 Eigenvalues --- 0.35367 0.35384 0.35450 0.35536 0.35817 Eigenvalues --- 0.35865 0.35939 0.36313 0.37282 0.39962 Eigenvalues --- 0.40457 0.40798 0.41300 0.41990 0.42510 Eigenvalues --- 0.43250 0.44261 0.45057 0.45743 0.45962 Eigenvalues --- 0.46621 0.46705 0.46873 0.47582 0.48808 Eigenvalues --- 0.49376 0.51111 0.51654 0.52440 0.52537 Eigenvalues --- 0.53633 0.54167 0.54462 0.56043 0.57228 Eigenvalues --- 0.59961 0.65535 1.26816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.89719627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.88032 0.11968 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 -0.00000 0.00000 0.00000 3.34344 R2 3.17660 -0.00000 -0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 -0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 -0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 -0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 -0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 -0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 -0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 -0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 -0.00000 -0.00000 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1.78742 A4 1.78572 -0.00000 -0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 -0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 -0.00000 0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 -0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 -0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 -0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 -0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 -0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 -0.00000 -0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 -0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09280 0.00000 0.00000 -0.00000 -0.00000 -3.09280 D80 0.04960 0.00000 0.00000 -0.00001 -0.00001 0.04959 D81 0.05908 0.00000 0.00000 -0.00001 -0.00001 0.05908 D82 -3.08170 -0.00000 -0.00000 -0.00001 -0.00001 -3.08171 D83 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 -0.00000 -0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 0.00000 0.00000 -0.00000 -0.00000 -3.13515 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 -0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 -0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.473485D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200630 5.357082 7.722680 2 9 0 -0.350319 7.417666 1.470737 3 9 0 2.953023 10.149580 4.813954 4 8 0 2.730512 5.925538 5.047784 5 1 0 1.785861 5.732432 4.980419 6 7 0 5.157767 6.088622 1.631133 7 7 0 4.905915 8.150342 2.525107 8 7 0 4.746080 7.199317 3.470551 9 7 0 1.883074 7.727619 8.746275 10 7 0 -0.105854 9.147190 15.942166 11 6 0 5.151232 7.434034 1.443937 12 6 0 4.894560 5.980232 2.920183 13 6 0 4.414730 7.548956 4.827993 14 6 0 2.915050 7.317000 5.135231 15 6 0 2.014595 8.094478 4.123513 16 6 0 1.193861 7.391053 3.236682 17 6 0 0.433605 8.105353 2.323376 18 6 0 0.416633 9.500915 2.307401 19 6 0 1.256349 10.198348 3.160831 20 6 0 2.045553 9.486271 4.024503 21 6 0 2.563423 7.842090 6.471008 22 6 0 2.206541 7.121618 7.593470 23 6 0 1.769022 5.504591 9.340601 24 6 0 1.643028 6.851166 9.725542 25 6 0 1.270526 7.320970 11.068316 26 6 0 1.069436 6.427816 12.128642 27 6 0 0.715367 6.893325 13.384776 28 6 0 0.558104 8.269106 13.595893 29 6 0 0.758894 9.171607 12.542473 30 6 0 1.112209 8.695746 11.291222 31 6 0 0.191990 8.753359 14.890245 32 1 0 5.338809 7.900884 0.486273 33 1 0 4.803953 5.067568 3.491072 34 1 0 1.168701 6.308307 3.199110 35 1 0 -0.299761 9.996158 1.651390 36 1 0 2.577571 8.920124 6.596195 37 1 0 1.618279 4.621557 9.947182 38 1 0 1.190678 5.359524 11.987081 39 1 0 0.561412 6.197747 14.202217 40 1 0 0.636758 10.236138 12.709732 41 1 0 1.268919 9.385409 10.469558 42 1 0 4.668672 8.597143 4.970096 43 1 0 4.999618 6.932019 5.514446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059754 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785495 4.951084 4.236357 0.000000 5 H 2.798735 4.440849 4.571781 0.966537 0.000000 6 N 6.810782 5.668430 5.610939 4.194242 4.765956 7 N 6.491196 5.410777 3.612418 4.005749 4.648610 8 N 5.287130 5.479070 3.704570 2.858792 3.632402 9 N 2.601545 7.616926 4.740658 4.200533 4.262850 10 N 9.340490 14.576464 11.584413 11.709465 11.636111 11 C 7.241712 5.501640 4.854207 4.595994 5.169901 12 C 5.541619 5.628132 4.973872 3.035257 3.737644 13 C 4.252735 5.830446 2.983292 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525699 3.617749 2.362372 2.463963 2.523067 16 C 5.027404 2.346010 3.632067 2.790899 2.478327 17 C 6.310931 1.347013 4.090148 4.177293 3.810410 18 C 7.048350 2.372372 3.624479 5.064292 4.818845 19 C 6.718630 3.629048 2.369366 4.898025 4.851359 20 C 5.545337 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802822 2.867425 2.393043 2.697613 22 C 1.769270 6.641765 4.177500 2.861061 2.989121 23 C 1.680987 8.371752 6.593051 4.419269 4.366164 24 C 2.560208 8.510943 6.059646 4.890892 4.877311 25 C 3.989390 9.733962 7.067452 6.350243 6.312806 26 C 4.673176 10.797520 8.420457 7.290404 7.217611 27 C 6.051891 11.973092 9.437653 8.631503 8.551423 28 C 6.758137 12.188913 9.294852 9.125888 9.064684 29 C 6.313447 11.264546 8.093247 8.402059 8.370618 30 C 5.006579 10.010714 6.888921 7.019506 7.004375 31 C 8.181891 13.496717 10.540607 10.550578 10.481941 32 H 8.287622 5.793862 5.429312 5.613607 6.125599 33 H 4.976707 6.014253 5.568017 2.731049 3.430609 34 H 4.736284 2.554481 4.532870 2.450176 1.971187 35 H 8.039500 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197479 3.374687 3.660454 37 H 2.414237 9.140225 7.660980 5.190522 5.092235 38 H 4.382366 10.826085 8.803651 7.130589 7.041777 39 H 6.736331 12.822248 10.463091 9.411840 9.314363 40 H 7.149936 11.628978 8.228967 9.037174 9.019207 41 H 4.963955 9.352686 5.950296 6.595650 6.613783 42 H 4.915887 6.231128 2.319029 3.301511 4.064145 43 H 3.897571 6.723783 3.877105 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929588 6.025709 0.000000 10 N 15.552049 14.357194 13.523190 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516781 12 C 1.320104 2.205808 1.345778 6.787176 14.304049 13 C 3.592297 2.430270 1.440379 4.668419 12.104333 14 C 4.337902 3.386849 2.477434 3.777992 11.369491 15 C 4.484969 3.304202 2.947657 4.639161 12.053426 16 C 4.470645 3.855152 3.565069 5.562724 12.891959 17 C 5.183061 4.477084 4.553499 6.595246 13.669231 18 C 5.880428 4.693090 5.039283 6.837698 13.649357 19 C 5.869488 4.232943 4.611760 6.139582 12.896630 20 C 5.192120 3.494934 3.581880 5.041268 12.115042 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732480 5.833798 4.842908 1.341949 8.896676 23 C 8.441598 7.955567 6.796503 2.303928 7.769450 24 C 8.857444 8.011276 6.991069 1.335947 6.853958 25 C 10.280552 9.321498 8.355855 2.435663 5.383672 26 C 11.270634 10.483966 9.437979 3.713745 4.829004 27 C 12.590892 11.707825 10.706639 4.855438 3.506360 28 C 13.002573 11.894531 11.009366 5.056437 2.591693 29 C 12.161917 10.889829 10.103828 4.214262 3.508034 30 C 10.792634 9.567363 8.752554 2.829886 4.828951 31 C 14.407075 13.246938 12.392102 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434180 33 H 2.151071 3.232179 2.132633 6.574539 13.992115 34 H 4.291789 4.220680 3.696649 5.770253 13.117517 35 H 6.712218 5.591913 6.049147 7.761986 14.317285 36 H 6.271097 4.752632 4.175316 2.554845 9.726227 37 H 9.156250 8.851444 7.640335 3.340646 7.706739 38 H 11.113732 10.541376 9.410474 4.073097 5.627620 39 H 13.385460 12.611194 11.562147 5.818471 3.488823 40 H 12.663995 11.238453 10.557996 4.853346 3.490832 41 H 10.203416 8.824253 8.115156 2.468838 5.647671 42 H 4.204827 2.496775 2.051474 4.772332 11.978521 43 H 3.976990 3.229433 2.076833 4.559665 11.819906 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317390 3.257582 1.548302 0.000000 15 C 4.177895 3.769912 2.560183 1.561687 0.000000 16 C 4.344717 3.973130 3.595998 2.563681 1.398169 17 C 4.845626 4.977192 4.736248 3.832179 2.395859 18 C 5.237746 5.729096 5.113541 4.359839 2.798179 19 C 5.075359 5.575571 4.446805 3.866744 2.434741 20 C 4.529485 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423973 22 C 6.825362 5.510701 3.564629 2.565756 3.608865 23 C 8.804510 7.156605 5.616300 4.720524 5.829737 24 C 9.012891 7.592357 5.670557 4.786021 5.750357 25 C 10.377925 9.017942 6.991396 6.156783 7.027250 26 C 11.482005 9.981363 8.108477 7.287299 8.231232 27 C 12.749623 11.305180 9.345248 8.548280 9.428772 28 C 13.017842 11.747961 9.605636 8.834280 9.585294 29 C 12.061894 10.948839 8.689725 7.934470 8.579970 30 C 10.717959 9.578856 7.348135 6.561052 7.249267 31 C 14.392286 13.156245 10.978662 10.229296 10.939769 32 H 1.081783 3.132121 4.452899 5.275257 4.931266 33 H 3.148258 1.080315 2.845372 3.366178 4.164455 34 H 4.495380 3.750661 3.837860 2.795668 2.181848 35 H 6.026678 6.687187 6.189187 5.445186 3.883816 36 H 5.947938 5.246377 2.895133 2.195067 2.666982 37 H 9.627926 7.871386 6.526553 5.665853 6.792154 38 H 11.451964 9.813902 8.151114 7.331646 8.366273 39 H 13.615012 12.087505 10.224964 9.434118 10.358070 40 H 12.455938 11.492471 9.144169 8.431195 8.955909 41 H 10.017088 9.040662 6.715351 5.953412 6.518806 42 H 3.744260 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541186 4.669934 4.969510 4.268216 2.992809 22 C 4.481040 5.646674 6.066906 5.478816 4.284277 23 C 6.414622 7.601891 8.201553 7.777130 6.647642 24 C 6.526754 7.604455 7.972078 7.378928 6.293460 25 C 7.832323 8.819845 9.068347 8.414739 7.409757 26 C 8.944845 9.968031 10.311492 9.730030 8.716881 27 C 10.171553 11.131170 11.384068 10.758480 9.803442 28 C 10.415777 11.274394 11.356383 10.634851 9.762454 29 C 9.484582 10.279720 10.246086 9.450760 8.620343 30 C 8.159932 9.012842 9.046610 8.269332 7.368939 31 C 11.775617 12.585884 12.607033 11.865918 11.047046 32 H 5.000527 5.241925 5.486749 5.394263 5.087047 33 H 4.300705 5.449000 6.348560 6.246556 5.236244 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941959 4.849477 4.837430 3.896308 2.686479 37 H 7.271935 8.465382 9.144306 8.791254 7.676335 38 H 8.983129 10.074718 10.556822 10.065845 9.009079 39 H 11.048390 12.031714 12.345790 11.764351 10.798283 40 H 9.906742 10.604617 10.430604 9.569056 8.830641 41 H 7.503172 8.288340 8.207347 7.353811 6.492463 42 H 4.066164 5.018245 5.097704 4.181058 2.926679 43 H 4.459003 5.692813 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020049 4.726748 3.019094 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105801 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805806 9.843004 10.006237 11.351954 33 H 4.647362 5.272129 6.604452 7.213964 8.658958 34 H 3.873378 4.587918 6.222882 6.566125 7.934750 35 H 6.005544 7.060656 9.142101 8.880165 9.914683 36 H 1.085371 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202792 4.841567 2.712818 2.746667 2.167436 39 H 8.153742 6.872810 5.057083 4.651610 3.403793 40 H 6.954508 6.191978 5.917820 4.623419 3.405013 41 H 4.477273 3.778329 4.072517 2.667565 2.149516 42 H 2.693495 3.888619 6.088773 5.900612 7.096781 43 H 2.770973 3.487058 5.207088 5.385774 6.700961 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487682 13.739096 13.958971 12.959256 11.629396 33 H 9.508128 10.859802 11.418603 10.730028 9.361356 34 H 8.930883 10.212519 10.597673 9.780842 8.437140 35 H 11.152604 12.179097 12.099166 10.973437 9.829094 36 H 6.252522 7.325335 7.314222 6.223266 4.923505 37 H 2.884886 4.218202 5.267037 5.308204 4.319903 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300919 9.451902 9.560793 8.541502 7.253605 43 H 7.710262 8.960937 9.317974 8.508388 7.182884 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837306 4.164441 0.000000 34 H 11.983943 5.223560 3.852237 0.000000 35 H 13.306152 6.127082 7.329621 4.260525 0.000000 36 H 8.631921 6.781920 5.425934 4.510731 5.821340 37 H 6.598482 10.682000 7.213099 6.970202 10.069031 38 H 4.576446 12.487357 9.237054 8.839068 11.425687 39 H 2.672267 14.623656 11.576057 11.020408 13.141264 40 H 2.674152 13.303219 11.360604 10.303531 11.100522 41 H 4.593662 10.882729 8.935295 7.895443 8.977409 42 H 10.884597 4.586777 3.829323 4.541471 6.136480 43 H 10.692810 5.131888 2.758352 4.519482 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607798 2.211024 0.000000 39 H 8.326331 4.659041 2.450595 0.000000 40 H 6.547822 6.333923 4.960889 4.306018 0.000000 41 H 4.114851 4.805123 4.303109 4.959284 2.478255 42 H 2.668562 7.062688 8.474474 10.385506 8.879448 43 H 3.314975 6.034968 7.673056 9.783363 9.040127 41 42 43 41 H 0.000000 42 H 6.513353 0.000000 43 H 6.670111 1.782829 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): 0.3167422 0.0585090 0.0553885 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 2805.6456696317 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000003 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2729 1737. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3262 364. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 3 cycles NFock= 3 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 0.000000229 0.000000108 0.000000177 2 9 -0.000001570 -0.000000508 0.000000687 3 9 -0.000000646 -0.000000241 -0.000000562 4 8 -0.000000568 -0.000000172 0.000000048 5 1 -0.000000539 -0.000000184 0.000000258 6 7 -0.000001490 -0.000000547 -0.000000753 7 7 -0.000001218 -0.000000497 -0.000000757 8 7 -0.000000974 -0.000000320 -0.000000765 9 7 0.000000516 0.000000142 -0.000000048 10 7 0.000002541 0.000000825 0.000000474 11 6 -0.000001565 -0.000000416 -0.000000832 12 6 -0.000001123 -0.000000300 -0.000000486 13 6 -0.000000575 -0.000000172 -0.000000622 14 6 -0.000000510 -0.000000091 -0.000000141 15 6 -0.000000806 -0.000000223 -0.000000032 16 6 -0.000000967 -0.000000281 0.000000382 17 6 -0.000001299 -0.000000541 0.000000455 18 6 -0.000001343 -0.000000450 0.000000244 19 6 -0.000000973 -0.000000072 0.000000074 20 6 -0.000000710 -0.000000404 -0.000000026 21 6 -0.000000114 -0.000000082 -0.000000144 22 6 0.000000218 0.000000115 0.000000014 23 6 0.000000689 0.000000205 0.000000283 24 6 0.000000807 0.000000278 0.000000253 25 6 0.000001178 0.000000408 0.000000276 26 6 0.000001467 0.000000478 0.000000432 27 6 0.000001835 0.000000587 0.000000467 28 6 0.000001879 0.000000620 0.000000367 29 6 0.000001584 0.000000506 0.000000241 30 6 0.000001241 0.000000404 0.000000199 31 6 0.000002242 0.000000745 0.000000492 32 1 -0.000001807 -0.000000598 -0.000000946 33 1 -0.000000969 -0.000000330 -0.000000529 34 1 -0.000001064 -0.000000326 0.000000376 35 1 -0.000001503 -0.000000445 0.000000473 36 1 -0.000000076 -0.000000097 -0.000000237 37 1 0.000000819 0.000000259 0.000000434 38 1 0.000001415 0.000000457 0.000000473 39 1 0.000002042 0.000000665 0.000000581 40 1 0.000001629 0.000000534 0.000000187 41 1 0.000000998 0.000000324 0.000000090 42 1 -0.000000537 -0.000000229 -0.000000795 43 1 -0.000000386 -0.000000133 -0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002541 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000038 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 25 55 DE= 3.64D-12 DEPred=-3.47D-12 R=-1.05D+00 Trust test=-1.05D+00 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 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 --- 0.00071 0.00265 0.00397 0.00518 0.00669 Eigenvalues --- 0.01138 0.01505 0.01549 0.01714 0.01797 Eigenvalues --- 0.01817 0.01835 0.01932 0.02065 0.02076 Eigenvalues --- 0.02083 0.02124 0.02138 0.02144 0.02178 Eigenvalues --- 0.02182 0.02187 0.02210 0.02217 0.02246 Eigenvalues --- 0.02352 0.02405 0.02425 0.02473 0.02507 Eigenvalues --- 0.02534 0.03652 0.04824 0.04994 0.05505 Eigenvalues --- 0.05726 0.06242 0.06689 0.07083 0.07408 Eigenvalues --- 0.07763 0.08491 0.09333 0.11245 0.12794 Eigenvalues --- 0.14983 0.15712 0.15750 0.15881 0.15992 Eigenvalues --- 0.15999 0.16004 0.16009 0.16037 0.16145 Eigenvalues --- 0.16160 0.16201 0.18885 0.21778 0.22063 Eigenvalues --- 0.22633 0.22994 0.23240 0.23725 0.23794 Eigenvalues --- 0.23890 0.23981 0.24260 0.24832 0.24977 Eigenvalues --- 0.25091 0.25213 0.25706 0.25879 0.26319 Eigenvalues --- 0.27626 0.28403 0.32203 0.33019 0.34320 Eigenvalues --- 0.34445 0.34857 0.34977 0.35244 0.35331 Eigenvalues --- 0.35367 0.35388 0.35450 0.35536 0.35821 Eigenvalues --- 0.35865 0.35926 0.36268 0.37186 0.39971 Eigenvalues --- 0.40705 0.40823 0.41351 0.42037 0.42511 Eigenvalues --- 0.43215 0.44146 0.45019 0.45731 0.45982 Eigenvalues --- 0.46654 0.46715 0.46873 0.47623 0.48795 Eigenvalues --- 0.49384 0.50897 0.51779 0.52443 0.52668 Eigenvalues --- 0.53593 0.54113 0.54448 0.56032 0.57203 Eigenvalues --- 0.59912 0.65408 1.26818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.18804928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.05231186D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 -0.00000 -0.00000 2.92586 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95353 A16 1.87895 0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93545 A26 1.84575 -0.00000 0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 -0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08080 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 -0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86444 0.00000 0.00000 0.00001 0.00001 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76029 D7 1.31301 -0.00000 0.00000 0.00001 0.00001 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 -0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 -0.00000 -0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 -0.00000 -0.00000 -1.31345 D24 2.85453 -0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 -0.00000 0.00000 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D45 0.10032 -0.00000 0.00000 -0.00001 -0.00001 0.10031 D46 -3.03404 0.00000 0.00000 -0.00001 -0.00001 -3.03404 D47 -1.94736 -0.00000 0.00000 -0.00002 -0.00002 -1.94738 D48 1.20147 0.00000 0.00000 -0.00001 -0.00001 1.20146 D49 2.23810 -0.00000 0.00000 -0.00002 -0.00002 2.23808 D50 -0.89626 0.00000 0.00000 -0.00001 -0.00001 -0.89627 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10973 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 -0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05060 D69 3.06273 -0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 0.00000 0.00000 0.00001 0.00001 0.08285 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 0.00000 0.00000 0.00000 0.00000 -3.06588 D74 0.01650 0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D77 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09280 -0.00000 0.00000 0.00001 0.00001 -3.09279 D80 0.04959 0.00000 0.00000 0.00001 0.00001 0.04961 D81 0.05908 0.00000 0.00000 0.00002 0.00002 0.05909 D82 -3.08171 0.00000 0.00000 0.00002 0.00002 -3.08169 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.252189D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200644 5.357080 7.722680 2 9 0 -0.350360 7.417677 1.470796 3 9 0 2.953060 10.149574 4.813948 4 8 0 2.730534 5.925534 5.047786 5 1 0 1.785883 5.732429 4.980421 6 7 0 5.157754 6.088618 1.631111 7 7 0 4.905910 8.150337 2.525089 8 7 0 4.746087 7.199311 3.470534 9 7 0 1.883096 7.727619 8.746274 10 7 0 -0.105901 9.147195 15.942146 11 6 0 5.151216 7.434030 1.443915 12 6 0 4.894562 5.980227 2.920164 13 6 0 4.414752 7.548950 4.827980 14 6 0 2.915075 7.316995 5.135232 15 6 0 2.014608 8.094477 4.123527 16 6 0 1.193853 7.391056 3.236713 17 6 0 0.433584 8.105360 2.323420 18 6 0 0.416619 9.500922 2.307445 19 6 0 1.256355 10.198351 3.160858 20 6 0 2.045572 9.486269 4.024515 21 6 0 2.563457 7.842087 6.471011 22 6 0 2.206566 7.121616 7.593472 23 6 0 1.769026 5.504592 9.340599 24 6 0 1.643039 6.851167 9.725539 25 6 0 1.270527 7.320973 11.068310 26 6 0 1.069439 6.427819 12.128638 27 6 0 0.715358 6.893329 13.384768 28 6 0 0.558081 8.269109 13.595880 29 6 0 0.758869 9.171609 12.542458 30 6 0 1.112196 8.695748 11.291211 31 6 0 0.191953 8.753363 14.890228 32 1 0 5.338781 7.900881 0.486250 33 1 0 4.803962 5.067562 3.491053 34 1 0 1.168685 6.308310 3.199141 35 1 0 -0.299787 9.996169 1.651449 36 1 0 2.577614 8.920120 6.596199 37 1 0 1.618271 4.621558 9.947178 38 1 0 1.190692 5.359528 11.987082 39 1 0 0.561405 6.197752 14.202211 40 1 0 0.636721 10.236139 12.709713 41 1 0 1.268904 9.385409 10.469546 42 1 0 4.668698 8.597135 4.970082 43 1 0 4.999646 6.932010 5.514425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059726 0.000000 3 F 5.656399 5.436223 0.000000 4 O 2.785495 4.951086 4.236356 0.000000 5 H 2.798732 4.440839 4.571781 0.966537 0.000000 6 N 6.810790 5.668459 5.610927 4.194242 4.765949 7 N 6.491202 5.410795 3.612402 4.005747 4.648603 8 N 5.287139 5.479088 3.704559 2.858791 3.632397 9 N 2.601545 7.616887 4.740662 4.200533 4.262849 10 N 9.340490 14.576384 11.584420 11.709464 11.636103 11 C 7.241718 5.501666 4.854193 4.595992 5.169892 12 C 5.541631 5.628155 4.973862 3.035257 3.737640 13 C 4.252747 5.830455 2.983285 2.349549 3.199052 14 C 3.323637 4.909307 2.850995 1.406366 1.951894 15 C 4.525688 3.617749 2.362372 2.463963 2.523063 16 C 5.027384 2.346010 3.632066 2.790901 2.478318 17 C 6.310907 1.347013 4.090147 4.177294 3.810402 18 C 7.048329 2.372372 3.624478 5.064293 4.818840 19 C 6.718616 3.629049 2.369366 4.898027 4.851357 20 C 5.545329 4.067068 1.373577 3.767637 3.882333 21 C 2.805988 5.802810 2.867429 2.393043 2.697616 22 C 1.769270 6.641737 4.177503 2.861061 2.989122 23 C 1.680987 8.371708 6.593054 4.419268 4.366160 24 C 2.560208 8.510896 6.059651 4.890891 4.877307 25 C 3.989390 9.733905 7.067457 6.350243 6.312801 26 C 4.673175 10.797464 8.420461 7.290403 7.217608 27 C 6.051890 11.973029 9.437658 8.631502 8.551419 28 C 6.758136 12.188842 9.294859 9.125887 9.064678 29 C 6.313447 11.264474 8.093254 8.402058 8.370611 30 C 5.006579 10.010648 6.888927 7.019505 7.004369 31 C 8.181890 13.496641 10.540614 10.550577 10.481934 32 H 8.287627 5.793889 5.429297 5.613606 6.125590 33 H 4.976721 6.014275 5.568010 2.731051 3.430608 34 H 4.736263 2.554480 4.532870 2.450180 1.971175 35 H 8.039474 2.585308 4.539378 6.106391 5.797547 36 H 3.755838 6.090987 2.197484 3.374687 3.660458 37 H 2.414237 9.140176 7.660983 5.190522 5.092229 38 H 4.382366 10.826037 8.803654 7.130589 7.041775 39 H 6.736331 12.822186 10.463096 9.411839 9.314359 40 H 7.149935 11.628900 8.228975 9.037173 9.019198 41 H 4.963955 9.352619 5.950304 6.595648 6.613776 42 H 4.915897 6.231137 2.319021 3.301510 4.064145 43 H 3.897590 6.723791 3.877099 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002204 6.929592 6.025717 0.000000 10 N 15.552064 14.357208 13.523208 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005701 15.516794 12 C 1.320105 2.205808 1.345778 6.787184 14.304068 13 C 3.592297 2.430270 1.440379 4.668429 12.104354 14 C 4.337901 3.386847 2.477433 3.777991 11.369491 15 C 4.484973 3.304203 2.947660 4.639146 12.053404 16 C 4.470662 3.855164 3.565081 5.562697 12.891913 17 C 5.183081 4.477097 4.553513 6.595212 13.669168 18 C 5.880443 4.693099 5.039293 6.837666 13.649294 19 C 5.869493 4.232944 4.611764 6.139560 12.896589 20 C 5.192119 3.494930 3.581879 5.041256 12.115021 21 C 5.764518 4.599175 3.765620 2.377565 9.926288 22 C 6.732484 5.833801 4.842914 1.341949 8.896676 23 C 8.441610 7.955576 6.796516 2.303928 7.769449 24 C 8.857453 8.011283 6.991080 1.335947 6.853958 25 C 10.280563 9.321507 8.355868 2.435663 5.383671 26 C 11.270645 10.483975 9.437992 3.713745 4.829004 27 C 12.590905 11.707836 10.706654 4.855438 3.506360 28 C 13.002586 11.894543 11.009383 5.056437 2.591693 29 C 12.161930 10.889841 10.103845 4.214262 3.508034 30 C 10.792646 9.567374 8.752570 2.829887 4.828951 31 C 14.407090 13.246951 12.392120 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955433 16.434190 33 H 2.151071 3.232179 2.132633 6.574550 13.992137 34 H 4.291813 4.220695 3.696667 5.770226 13.117470 35 H 6.712237 5.591925 6.049159 7.761948 14.317205 36 H 6.271095 4.752628 4.175313 2.554846 9.726230 37 H 9.156264 8.851455 7.640350 3.340646 7.706738 38 H 11.113743 10.541384 9.410485 4.073096 5.627621 39 H 13.385473 12.611205 11.562161 5.818471 3.488823 40 H 12.664009 11.238466 10.558014 4.853347 3.490832 41 H 10.203428 8.824263 8.115171 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772344 11.978546 43 H 3.976989 3.229433 2.076833 4.559684 11.819942 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317388 3.257582 1.548301 0.000000 15 C 4.177896 3.769916 2.560185 1.561687 0.000000 16 C 4.344731 3.973146 3.596005 2.563682 1.398170 17 C 4.845644 4.977210 4.736255 3.832180 2.395859 18 C 5.237760 5.729108 5.113546 4.359839 2.798179 19 C 5.075362 5.575576 4.446807 3.866745 2.434742 20 C 4.529482 4.650663 3.164139 2.587562 1.395654 21 C 5.668747 4.637789 2.492543 1.477722 2.423967 22 C 6.825365 5.510708 3.564638 2.565756 3.608853 23 C 8.804519 7.156619 5.616315 4.720524 5.829722 24 C 9.012898 7.592370 5.670571 4.786021 5.750341 25 C 10.377934 9.017956 6.991412 6.156783 7.027232 26 C 11.482014 9.981377 8.108492 7.287299 8.231214 27 C 12.749633 11.305195 9.345264 8.548280 9.428753 28 C 13.017853 11.747977 9.605655 8.834281 9.585272 29 C 12.061905 10.948855 8.689745 7.934470 8.579948 30 C 10.717968 9.578871 7.348154 6.561052 7.249246 31 C 14.392298 13.156263 10.978683 10.229296 10.939747 32 H 1.081783 3.132121 4.452899 5.275255 4.931267 33 H 3.148258 1.080315 2.845372 3.366180 4.164461 34 H 4.495399 3.750684 3.837871 2.795671 2.181849 35 H 6.026695 6.687203 6.189193 5.445186 3.883816 36 H 5.947934 5.246376 2.895131 2.195066 2.666978 37 H 9.627937 7.871403 6.526569 5.665854 6.792139 38 H 11.451972 9.813915 8.151126 7.331645 8.366258 39 H 13.615023 12.087520 10.224980 9.434117 10.358051 40 H 12.455950 11.492488 9.144191 8.431196 8.955886 41 H 10.017097 9.040677 6.715371 5.953413 6.518784 42 H 3.744261 3.331875 1.087830 2.177436 2.830816 43 H 4.104150 2.765344 1.092668 2.153470 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386485 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541176 4.669923 4.969500 4.268209 2.992805 22 C 4.481019 5.646650 6.066884 5.478801 4.284268 23 C 6.414593 7.601855 8.201519 7.777108 6.647630 24 C 6.526723 7.604416 7.972040 7.378903 6.293447 25 C 7.832287 8.819798 9.068302 8.414708 7.409741 26 C 8.944811 9.967986 10.311448 9.730001 8.716866 27 C 10.171515 11.131120 11.384018 10.758447 9.803425 28 C 10.415735 11.274337 11.356326 10.634813 9.762435 29 C 9.484539 10.279661 10.246027 9.450720 8.620323 30 C 8.159891 9.012788 9.046556 8.269295 7.368920 31 C 11.775573 12.585824 12.606973 11.865878 11.047026 32 H 5.000540 5.241943 5.486762 5.394265 5.087043 33 H 4.300721 5.449017 6.348573 6.246562 5.236246 34 H 1.083690 2.129941 3.399043 3.891218 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375225 36 H 3.941951 4.849468 4.837421 3.896302 2.686476 37 H 7.271904 8.465343 9.144270 8.791231 7.676323 38 H 8.983099 10.074679 10.556784 10.065821 9.009066 39 H 11.048353 12.031665 12.345742 11.764320 10.798268 40 H 9.906697 10.604554 10.430541 9.569013 8.830619 41 H 7.503130 8.288284 8.207291 7.353772 6.492443 42 H 4.066171 5.018253 5.097710 4.181061 2.926679 43 H 4.459008 5.692819 6.155336 5.497316 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726747 3.019094 2.506616 1.400876 27 C 7.219117 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165190 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597215 7.805808 9.843011 10.006242 11.351960 33 H 4.647365 5.272138 6.604470 7.213980 8.658975 34 H 3.873370 4.587898 6.222852 6.566093 7.934714 35 H 6.005532 7.060630 9.142061 8.880120 9.914627 36 H 1.085371 2.089700 4.455489 3.866105 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202791 4.841566 2.712818 2.746667 2.167436 39 H 8.153741 6.872809 5.057083 4.651609 3.403793 40 H 6.954510 6.191979 5.917820 4.623419 3.405013 41 H 4.477276 3.778330 4.072516 2.667565 2.149516 42 H 2.693497 3.888628 6.088788 5.900626 7.096798 43 H 2.770977 3.487073 5.207113 5.385799 6.700989 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487690 13.739104 13.958979 12.959264 11.629403 33 H 9.508145 10.859821 11.418623 10.730047 9.361374 34 H 8.930848 10.212481 10.597630 9.780798 8.437100 35 H 11.152550 12.179035 12.099095 10.973365 9.829028 36 H 6.252522 7.325336 7.314224 6.223269 4.923508 37 H 2.884885 4.218201 5.267035 5.308202 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300934 9.451920 9.560814 8.541526 7.253627 43 H 7.710288 8.960966 9.318007 8.508422 7.182916 31 32 33 34 35 31 C 0.000000 32 H 15.319633 0.000000 33 H 12.837326 4.164441 0.000000 34 H 11.983898 5.223578 3.852260 0.000000 35 H 13.306076 6.127102 7.329636 4.260524 0.000000 36 H 8.631924 6.781915 5.425934 4.510725 5.821329 37 H 6.598480 10.682009 7.213119 6.970169 10.068987 38 H 4.576446 12.487364 9.237070 8.839037 11.425641 39 H 2.672267 14.623664 11.576075 11.020370 13.141204 40 H 2.674152 13.303228 11.360624 10.303486 11.100443 41 H 4.593662 10.882736 8.935312 7.895403 8.977341 42 H 10.884620 4.586778 3.829322 4.541481 6.136487 43 H 10.692844 5.131888 2.758349 4.519492 7.238483 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607797 2.211025 0.000000 39 H 8.326332 4.659041 2.450596 0.000000 40 H 6.547826 6.333922 4.960889 4.306018 0.000000 41 H 4.114855 4.805122 4.303109 4.959284 2.478255 42 H 2.668559 7.062704 8.474486 10.385523 8.879474 43 H 3.314974 6.034996 7.673077 9.783391 9.040163 41 42 43 41 H 0.000000 42 H 6.513377 0.000000 43 H 6.670144 1.782829 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): 0.3167410 0.0585091 0.0553886 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 2805.6461436357 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000002 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 608. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2653 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2988 859. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000228 0.000000054 0.000000181 2 9 -0.000001511 -0.000000472 0.000000738 3 9 -0.000000587 -0.000000177 -0.000000431 4 8 -0.000000464 -0.000000195 -0.000000039 5 1 -0.000000561 -0.000000159 0.000000291 6 7 -0.000001517 -0.000000478 -0.000000703 7 7 -0.000001204 -0.000000381 -0.000000850 8 7 -0.000000987 -0.000000291 -0.000000665 9 7 0.000000552 0.000000166 0.000000151 10 7 0.000002565 0.000000825 0.000000495 11 6 -0.000001535 -0.000000534 -0.000000818 12 6 -0.000001081 -0.000000413 -0.000000671 13 6 -0.000000601 -0.000000227 -0.000000647 14 6 -0.000000559 -0.000000143 -0.000000177 15 6 -0.000000792 -0.000000295 -0.000000011 16 6 -0.000001044 -0.000000333 0.000000277 17 6 -0.000001275 -0.000000291 0.000000430 18 6 -0.000001292 -0.000000473 0.000000333 19 6 -0.000001112 -0.000000431 -0.000000042 20 6 -0.000000774 -0.000000212 -0.000000123 21 6 -0.000000136 -0.000000020 -0.000000132 22 6 0.000000147 0.000000047 0.000000001 23 6 0.000000667 0.000000198 0.000000309 24 6 0.000000748 0.000000305 0.000000209 25 6 0.000001161 0.000000369 0.000000266 26 6 0.000001457 0.000000488 0.000000413 27 6 0.000001809 0.000000602 0.000000457 28 6 0.000001895 0.000000618 0.000000391 29 6 0.000001593 0.000000506 0.000000261 30 6 0.000001225 0.000000392 0.000000188 31 6 0.000002233 0.000000738 0.000000457 32 1 -0.000001801 -0.000000599 -0.000000913 33 1 -0.000000966 -0.000000319 -0.000000512 34 1 -0.000001046 -0.000000350 0.000000383 35 1 -0.000001440 -0.000000475 0.000000473 36 1 -0.000000081 -0.000000014 -0.000000221 37 1 0.000000872 0.000000274 0.000000428 38 1 0.000001432 0.000000469 0.000000485 39 1 0.000002054 0.000000671 0.000000583 40 1 0.000001648 0.000000536 0.000000194 41 1 0.000001021 0.000000331 0.000000083 42 1 -0.000000545 -0.000000162 -0.000000794 43 1 -0.000000395 -0.000000147 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002565 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000029 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 25 56 DE= -1.86D-11 DEPred=-6.25D-12 R= 2.98D+00 Trust test= 2.98D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00069 0.00243 0.00393 0.00518 0.00691 Eigenvalues --- 0.01146 0.01497 0.01551 0.01715 0.01797 Eigenvalues --- 0.01830 0.01836 0.01927 0.02066 0.02076 Eigenvalues --- 0.02084 0.02123 0.02139 0.02144 0.02180 Eigenvalues --- 0.02183 0.02187 0.02210 0.02217 0.02262 Eigenvalues --- 0.02353 0.02412 0.02423 0.02476 0.02508 Eigenvalues --- 0.02532 0.03643 0.04830 0.04976 0.05501 Eigenvalues --- 0.05681 0.06298 0.06695 0.07099 0.07405 Eigenvalues --- 0.07754 0.08491 0.09332 0.11307 0.12786 Eigenvalues --- 0.14994 0.15725 0.15759 0.15897 0.15990 Eigenvalues --- 0.15999 0.16003 0.16009 0.16038 0.16152 Eigenvalues --- 0.16173 0.16212 0.18888 0.21811 0.22065 Eigenvalues --- 0.22652 0.22997 0.23256 0.23726 0.23798 Eigenvalues --- 0.23889 0.23984 0.24252 0.24840 0.24974 Eigenvalues --- 0.25094 0.25205 0.25730 0.25882 0.26280 Eigenvalues --- 0.27625 0.28405 0.32201 0.33272 0.34321 Eigenvalues --- 0.34488 0.34855 0.34975 0.35248 0.35331 Eigenvalues --- 0.35367 0.35386 0.35450 0.35537 0.35821 Eigenvalues --- 0.35866 0.35943 0.36287 0.37190 0.39992 Eigenvalues --- 0.40717 0.40775 0.41355 0.42035 0.42513 Eigenvalues --- 0.43225 0.44247 0.45030 0.45741 0.45973 Eigenvalues --- 0.46671 0.46728 0.46872 0.47636 0.48747 Eigenvalues --- 0.49389 0.50860 0.51800 0.52469 0.52556 Eigenvalues --- 0.53628 0.54116 0.54473 0.55979 0.57219 Eigenvalues --- 0.59958 0.65631 1.26805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.79217062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.89992024D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92586 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95353 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 -0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 -0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93545 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84574 0.00000 0.00000 0.00001 0.00001 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08158 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06680 0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15368 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 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2.09497 A64 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08080 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00001 -0.00001 -2.86444 D6 -0.76029 -0.00000 0.00000 -0.00002 -0.00002 -0.76030 D7 1.31301 0.00000 0.00000 -0.00001 -0.00001 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31345 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 -0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 -0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97059 0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16569 -0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 -0.00001 -0.00001 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00001 -0.00001 -3.12761 D41 2.00501 -0.00000 0.00000 -0.00001 -0.00001 2.00500 D42 -1.08075 -0.00000 0.00000 -0.00001 -0.00001 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00001 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-3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00001 -0.00001 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05060 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06274 -0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08285 -0.00000 0.00000 -0.00001 -0.00001 0.08283 D72 -3.11796 -0.00000 0.00000 -0.00001 -0.00001 -3.11797 D73 -3.06588 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 -0.00000 0.00000 -0.00001 -0.00001 0.01649 D75 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13504 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09279 0.00000 0.00000 0.00001 0.00001 -3.09278 D80 0.04961 -0.00000 0.00000 0.00001 0.00001 0.04961 D81 0.05909 -0.00000 0.00000 0.00001 0.00001 0.05910 D82 -3.08169 -0.00000 0.00000 0.00000 0.00000 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.885141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200621 5.357082 7.722678 2 9 0 -0.350311 7.417677 1.470723 3 9 0 2.953024 10.149581 4.813955 4 8 0 2.730501 5.925539 5.047783 5 1 0 1.785850 5.732436 4.980416 6 7 0 5.157767 6.088615 1.631139 7 7 0 4.905918 8.150336 2.525112 8 7 0 4.746078 7.199311 3.470556 9 7 0 1.883068 7.727620 8.746274 10 7 0 -0.105844 9.147187 15.942172 11 6 0 5.151236 7.434027 1.443943 12 6 0 4.894556 5.980226 2.920189 13 6 0 4.414725 7.548952 4.827997 14 6 0 2.915043 7.317000 5.135230 15 6 0 2.014594 8.094481 4.123509 16 6 0 1.193862 7.391059 3.236675 17 6 0 0.433611 8.105362 2.323366 18 6 0 0.416643 9.500923 2.307391 19 6 0 1.256358 10.198354 3.160825 20 6 0 2.045556 9.486274 4.024500 21 6 0 2.563415 7.842091 6.471007 22 6 0 2.206533 7.121619 7.593469 23 6 0 1.769017 5.504592 9.340601 24 6 0 1.643025 6.851167 9.725541 25 6 0 1.270526 7.320970 11.068317 26 6 0 1.069463 6.427817 12.128649 27 6 0 0.715396 6.893325 13.384784 28 6 0 0.558108 8.269104 13.595896 29 6 0 0.758872 9.171604 12.542470 30 6 0 1.112185 8.695744 11.291218 31 6 0 0.191997 8.753356 14.890249 32 1 0 5.338817 7.900877 0.486279 33 1 0 4.803945 5.067562 3.491077 34 1 0 1.168700 6.308313 3.199102 35 1 0 -0.299747 9.996169 1.651377 36 1 0 2.577564 8.920125 6.596195 37 1 0 1.618272 4.621558 9.947181 38 1 0 1.190725 5.359526 11.987093 39 1 0 0.561462 6.197748 14.202230 40 1 0 0.636717 10.236133 12.709725 41 1 0 1.268874 9.385406 10.469550 42 1 0 4.668670 8.597138 4.970101 43 1 0 4.999609 6.932013 5.514451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059762 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440851 4.571780 0.966537 0.000000 6 N 6.810778 5.668427 5.610941 4.194242 4.765957 7 N 6.491193 5.410773 3.612420 4.005749 4.648611 8 N 5.287126 5.479068 3.704572 2.858792 3.632403 9 N 2.601545 7.616934 4.740658 4.200533 4.262851 10 N 9.340490 14.576480 11.584415 11.709465 11.636112 11 C 7.241708 5.501636 4.854210 4.595994 5.169902 12 C 5.541615 5.628130 4.973874 3.035257 3.737646 13 C 4.252731 5.830445 2.983293 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525701 3.617749 2.362372 2.463963 2.523068 16 C 5.027410 2.346010 3.632066 2.790899 2.478329 17 C 6.310937 1.347013 4.090148 4.177293 3.810412 18 C 7.048356 2.372372 3.624479 5.064292 4.818847 19 C 6.718634 3.629048 2.369366 4.898025 4.851360 20 C 5.545339 4.067069 1.373577 3.767637 3.882335 21 C 2.805988 5.802824 2.867425 2.393043 2.697613 22 C 1.769270 6.641770 4.177500 2.861060 2.989121 23 C 1.680986 8.371763 6.593050 4.419268 4.366166 24 C 2.560208 8.510954 6.059646 4.890891 4.877312 25 C 3.989390 9.733975 7.067452 6.350243 6.312807 26 C 4.673176 10.797544 8.420456 7.290404 7.217617 27 C 6.051890 11.973116 9.437652 8.631502 8.551428 28 C 6.758137 12.188928 9.294854 9.125887 9.064686 29 C 6.313447 11.264551 8.093249 8.402058 8.370616 30 C 5.006579 10.010717 6.888923 7.019505 7.004372 31 C 8.181890 13.496733 10.540608 10.550578 10.481942 32 H 8.287619 5.793858 5.429315 5.613607 6.125600 33 H 4.976702 6.014252 5.568019 2.731049 3.430611 34 H 4.736290 2.554481 4.532869 2.450176 1.971190 35 H 8.039506 2.585308 4.539378 6.106390 5.797554 36 H 3.755838 6.090998 2.197478 3.374687 3.660453 37 H 2.414237 9.140237 7.660979 5.190522 5.092237 38 H 4.382366 10.826116 8.803648 7.130589 7.041786 39 H 6.736331 12.822278 10.463090 9.411839 9.314370 40 H 7.149936 11.628976 8.228970 9.037174 9.019202 41 H 4.963955 9.352678 5.950300 6.595649 6.613776 42 H 4.915883 6.231127 2.319031 3.301511 4.064145 43 H 3.897564 6.723782 3.877106 2.525791 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929586 6.025707 0.000000 10 N 15.552045 14.357192 13.523186 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516779 12 C 1.320105 2.205808 1.345778 6.787173 14.304044 13 C 3.592297 2.430270 1.440379 4.668416 12.104329 14 C 4.337902 3.386849 2.477434 3.777992 11.369491 15 C 4.484969 3.304202 2.947657 4.639164 12.053432 16 C 4.470643 3.855150 3.565067 5.562730 12.891969 17 C 5.183059 4.477081 4.553497 6.595253 13.669245 18 C 5.880427 4.693088 5.039283 6.837706 13.649372 19 C 5.869488 4.232942 4.611760 6.139588 12.896642 20 C 5.192121 3.494934 3.581881 5.041272 12.115048 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732478 5.833797 4.842906 1.341949 8.896676 23 C 8.441594 7.955563 6.796498 2.303928 7.769449 24 C 8.857440 8.011273 6.991065 1.335947 6.853958 25 C 10.280548 9.321495 8.355851 2.435663 5.383671 26 C 11.270625 10.483958 9.437970 3.713744 4.829004 27 C 12.590884 11.707818 10.706630 4.855437 3.506360 28 C 13.002569 11.894529 11.009362 5.056437 2.591693 29 C 12.161917 10.889832 10.103830 4.214262 3.508034 30 C 10.792635 9.567366 8.752556 2.829887 4.828951 31 C 14.407072 13.246935 12.392099 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955430 16.434178 33 H 2.151071 3.232179 2.132633 6.574536 13.992109 34 H 4.291786 4.220676 3.696646 5.770258 13.117526 35 H 6.712216 5.591910 6.049146 7.761995 14.317304 36 H 6.271098 4.752633 4.175317 2.554845 9.726228 37 H 9.156245 8.851440 7.640331 3.340646 7.706738 38 H 11.113720 10.541364 9.410459 4.073096 5.627621 39 H 13.385449 12.611184 11.562135 5.818471 3.488823 40 H 12.663999 11.238460 10.558001 4.853347 3.490832 41 H 10.203422 8.824261 8.115163 2.468839 5.647671 42 H 4.204827 2.496775 2.051474 4.772329 11.978517 43 H 3.976989 3.229433 2.076833 4.559660 11.819898 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317390 3.257583 1.548302 0.000000 15 C 4.177894 3.769912 2.560182 1.561687 0.000000 16 C 4.344714 3.973128 3.595997 2.563681 1.398169 17 C 4.845623 4.977191 4.736247 3.832179 2.395859 18 C 5.237745 5.729095 5.113541 4.359839 2.798180 19 C 5.075359 5.575571 4.446805 3.866744 2.434741 20 C 4.529486 4.650664 3.164140 2.587562 1.395654 21 C 5.668749 4.637788 2.492541 1.477722 2.423974 22 C 6.825361 5.510699 3.564626 2.565755 3.608868 23 C 8.804506 7.156599 5.616295 4.720523 5.829741 24 C 9.012888 7.592353 5.670553 4.786020 5.750362 25 C 10.377922 9.017937 6.991392 6.156783 7.027255 26 C 11.481998 9.981353 8.108467 7.287298 8.231239 27 C 12.749616 11.305170 9.345238 8.548279 9.428780 28 C 13.017839 11.747956 9.605632 8.834280 9.585299 29 C 12.061896 10.948839 8.689727 7.934471 8.579973 30 C 10.717961 9.578857 7.348137 6.561053 7.249269 31 C 14.392284 13.156241 10.978658 10.229296 10.939775 32 H 1.081783 3.132121 4.452899 5.275257 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164455 34 H 4.495376 3.750658 3.837859 2.795668 2.181848 35 H 6.026675 6.687187 6.189187 5.445186 3.883816 36 H 5.947939 5.246378 2.895133 2.195067 2.666983 37 H 9.627922 7.871381 6.526548 5.665853 6.792158 38 H 11.451952 9.813887 8.151098 7.331643 8.366282 39 H 13.615003 12.087492 10.224951 9.434116 10.358079 40 H 12.455944 11.492475 9.144174 8.431197 8.955910 41 H 10.017095 9.040668 6.715360 5.953414 6.518805 42 H 3.744260 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541188 4.669936 4.969512 4.268217 2.992810 22 C 4.481044 5.646679 6.066911 5.478820 4.284279 23 C 6.414629 7.601900 8.201561 7.777136 6.647645 24 C 6.526762 7.604465 7.972087 7.378934 6.293464 25 C 7.832331 8.819856 9.068359 8.414747 7.409762 26 C 8.944859 9.968050 10.311511 9.730043 8.716888 27 C 10.171567 11.131190 11.384087 10.758493 9.803449 28 C 10.415786 11.274406 11.356396 10.634861 9.762460 29 C 9.484586 10.279725 10.246092 9.450765 8.620347 30 C 8.159934 9.012845 9.046614 8.269335 7.368942 31 C 11.775627 12.585898 12.607047 11.865929 11.047052 32 H 5.000524 5.241922 5.486747 5.394263 5.087048 33 H 4.300704 5.449000 6.348560 6.246556 5.236245 34 H 1.083690 2.129942 3.399044 3.891217 3.398469 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941960 4.849478 4.837431 3.896309 2.686479 37 H 7.271943 8.465392 9.144315 8.791260 7.676339 38 H 8.983148 10.074743 10.556845 10.065861 9.009088 39 H 11.048408 12.031738 12.345814 11.764368 10.798292 40 H 9.906742 10.604616 10.430605 9.569058 8.830643 41 H 7.503168 8.288334 8.207343 7.353808 6.492463 42 H 4.066163 5.018244 5.097704 4.181059 2.926680 43 H 4.459002 5.692812 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805805 9.843000 10.006235 11.351952 33 H 4.647362 5.272127 6.604446 7.213959 8.658953 34 H 3.873380 4.587922 6.222890 6.566132 7.934758 35 H 6.005546 7.060661 9.142112 8.880176 9.914696 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202790 4.841566 2.712819 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651610 3.403793 40 H 6.954510 6.191979 5.917820 4.623419 3.405013 41 H 4.477276 3.778330 4.072516 2.667565 2.149516 42 H 2.693495 3.888617 6.088768 5.900607 7.096776 43 H 2.770972 3.487054 5.207079 5.385766 6.700954 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487676 13.739090 13.958969 12.959258 11.629399 33 H 9.508117 10.859791 11.418597 10.730027 9.361356 34 H 8.930898 10.212533 10.597682 9.780844 8.437142 35 H 11.152627 12.179121 12.099182 10.973444 9.829099 36 H 6.252521 7.325334 7.314222 6.223268 4.923507 37 H 2.884885 4.218201 5.267035 5.308202 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300907 9.451891 9.560788 8.541505 7.253608 43 H 7.710245 8.960921 9.317966 8.508388 7.182886 31 32 33 34 35 31 C 0.000000 32 H 15.319622 0.000000 33 H 12.837300 4.164441 0.000000 34 H 11.983952 5.223556 3.852236 0.000000 35 H 13.306169 6.127079 7.329620 4.260525 0.000000 36 H 8.631922 6.781921 5.425935 4.510732 5.821341 37 H 6.598480 10.681996 7.213093 6.970210 10.069042 38 H 4.576446 12.487347 9.237039 8.839087 11.425716 39 H 2.672267 14.623647 11.576043 11.020426 13.141293 40 H 2.674152 13.303225 11.360607 10.303530 11.100523 41 H 4.593663 10.882736 8.935300 7.895439 8.977404 42 H 10.884593 4.586778 3.829323 4.541470 6.136480 43 H 10.692802 5.131888 2.758351 4.519481 7.238478 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607796 2.211026 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547826 6.333921 4.960889 4.306018 0.000000 41 H 4.114855 4.805122 4.303109 4.959284 2.478255 42 H 2.668563 7.062683 8.474456 10.385492 8.879456 43 H 3.314975 6.034959 7.673031 9.783342 9.040133 41 42 43 41 H 0.000000 42 H 6.513365 0.000000 43 H 6.670122 1.782829 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): 0.3167424 0.0585090 0.0553885 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 2805.6455476232 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000019 0.000010 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3331 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2840 1371. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000233 0.000000099 0.000000153 2 9 -0.000001525 -0.000000482 0.000000723 3 9 -0.000000610 -0.000000235 -0.000000509 4 8 -0.000000546 -0.000000138 0.000000029 5 1 -0.000000592 -0.000000191 0.000000251 6 7 -0.000001485 -0.000000446 -0.000000693 7 7 -0.000001223 -0.000000375 -0.000000825 8 7 -0.000000988 -0.000000348 -0.000000717 9 7 0.000000464 0.000000211 -0.000000003 10 7 0.000002537 0.000000822 0.000000472 11 6 -0.000001551 -0.000000552 -0.000000818 12 6 -0.000001127 -0.000000367 -0.000000600 13 6 -0.000000587 -0.000000180 -0.000000618 14 6 -0.000000467 -0.000000221 -0.000000194 15 6 -0.000000756 -0.000000226 0.000000022 16 6 -0.000001068 -0.000000377 0.000000263 17 6 -0.000001286 -0.000000457 0.000000462 18 6 -0.000001232 -0.000000350 0.000000329 19 6 -0.000001049 -0.000000422 0.000000024 20 6 -0.000000797 -0.000000151 -0.000000108 21 6 -0.000000067 -0.000000031 -0.000000211 22 6 0.000000217 0.000000003 0.000000114 23 6 0.000000679 0.000000215 0.000000305 24 6 0.000000852 0.000000224 0.000000252 25 6 0.000001171 0.000000412 0.000000264 26 6 0.000001462 0.000000479 0.000000443 27 6 0.000001830 0.000000601 0.000000466 28 6 0.000001884 0.000000604 0.000000375 29 6 0.000001596 0.000000501 0.000000253 30 6 0.000001241 0.000000416 0.000000200 31 6 0.000002251 0.000000745 0.000000478 32 1 -0.000001813 -0.000000594 -0.000000917 33 1 -0.000000974 -0.000000331 -0.000000517 34 1 -0.000001054 -0.000000326 0.000000394 35 1 -0.000001492 -0.000000461 0.000000484 36 1 -0.000000093 -0.000000011 -0.000000237 37 1 0.000000813 0.000000268 0.000000424 38 1 0.000001401 0.000000451 0.000000467 39 1 0.000002039 0.000000666 0.000000574 40 1 0.000001635 0.000000537 0.000000186 41 1 0.000000997 0.000000325 0.000000092 42 1 -0.000000535 -0.000000169 -0.000000795 43 1 -0.000000386 -0.000000142 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002537 RMS 0.000000793 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 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 25 57 DE= 1.68D-11 DEPred=-5.89D-12 R=-2.86D+00 Trust test=-2.86D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00070 0.00259 0.00390 0.00518 0.00684 Eigenvalues --- 0.01148 0.01502 0.01551 0.01716 0.01797 Eigenvalues --- 0.01829 0.01837 0.01936 0.02067 0.02077 Eigenvalues --- 0.02085 0.02123 0.02138 0.02145 0.02179 Eigenvalues --- 0.02182 0.02187 0.02210 0.02217 0.02250 Eigenvalues --- 0.02355 0.02412 0.02427 0.02476 0.02508 Eigenvalues --- 0.02533 0.03653 0.04828 0.04986 0.05501 Eigenvalues --- 0.05680 0.06301 0.06693 0.07085 0.07406 Eigenvalues --- 0.07749 0.08491 0.09330 0.11283 0.12782 Eigenvalues --- 0.14959 0.15726 0.15744 0.15900 0.15989 Eigenvalues --- 0.15999 0.16003 0.16009 0.16038 0.16153 Eigenvalues --- 0.16172 0.16216 0.18875 0.21792 0.22066 Eigenvalues --- 0.22639 0.22995 0.23249 0.23725 0.23792 Eigenvalues --- 0.23897 0.23992 0.24256 0.24848 0.24971 Eigenvalues --- 0.25093 0.25209 0.25740 0.25883 0.26308 Eigenvalues --- 0.27625 0.28388 0.32198 0.33187 0.34320 Eigenvalues --- 0.34492 0.34851 0.34975 0.35246 0.35331 Eigenvalues --- 0.35367 0.35384 0.35450 0.35538 0.35821 Eigenvalues --- 0.35867 0.35937 0.36294 0.37158 0.39979 Eigenvalues --- 0.40687 0.40748 0.41333 0.42033 0.42514 Eigenvalues --- 0.43248 0.44196 0.45032 0.45734 0.45969 Eigenvalues --- 0.46656 0.46730 0.46878 0.47653 0.48732 Eigenvalues --- 0.49393 0.50848 0.51777 0.52464 0.52626 Eigenvalues --- 0.53631 0.54118 0.54463 0.55967 0.57214 Eigenvalues --- 0.59954 0.65566 1.26796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-8.23522328D-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= 7.02115252D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93545 A26 1.84575 -0.00000 0.00000 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2.01295 0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 -0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 -0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86444 0.00000 0.00000 0.00001 0.00001 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76029 D7 1.31301 -0.00000 0.00000 0.00001 0.00001 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 -0.00000 -0.00000 -1.31344 D24 2.85453 0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 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0.10033 0.00000 0.00000 -0.00001 -0.00001 0.10031 D46 -3.03403 0.00000 0.00000 -0.00001 -0.00001 -3.03404 D47 -1.94735 -0.00000 0.00000 -0.00002 -0.00002 -1.94737 D48 1.20147 -0.00000 0.00000 -0.00001 -0.00001 1.20146 D49 2.23810 -0.00000 0.00000 -0.00002 -0.00002 2.23809 D50 -0.89626 -0.00000 0.00000 -0.00001 -0.00001 -0.89627 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 0.00000 0.00000 0.00000 0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 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-0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.224821D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200643 5.357080 7.722681 2 9 0 -0.350344 7.417667 1.470774 3 9 0 2.953042 10.149577 4.813950 4 8 0 2.730528 5.925536 5.047786 5 1 0 1.785877 5.732429 4.980421 6 7 0 5.157759 6.088622 1.631118 7 7 0 4.905911 8.150342 2.525095 8 7 0 4.746084 7.199316 3.470540 9 7 0 1.883088 7.727619 8.746275 10 7 0 -0.105885 9.147195 15.942153 11 6 0 5.151221 7.434035 1.443923 12 6 0 4.894562 5.980232 2.920170 13 6 0 4.414744 7.548954 4.827985 14 6 0 2.915067 7.316997 5.135232 15 6 0 2.014602 8.094476 4.123522 16 6 0 1.193856 7.391052 3.236702 17 6 0 0.433591 8.105353 2.323404 18 6 0 0.416622 9.500915 2.307429 19 6 0 1.256349 10.198347 3.160848 20 6 0 2.045562 9.486269 4.024511 21 6 0 2.563445 7.842088 6.471010 22 6 0 2.206558 7.121616 7.593472 23 6 0 1.769028 5.504591 9.340601 24 6 0 1.643036 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069427 6.427817 12.128637 27 6 0 0.715350 6.893328 13.384768 28 6 0 0.558089 8.269109 13.595885 29 6 0 0.758889 9.171609 12.542466 30 6 0 1.112212 8.695748 11.291217 31 6 0 0.191966 8.753363 14.890234 32 1 0 5.338789 7.900886 0.486258 33 1 0 4.803960 5.067567 3.491059 34 1 0 1.168693 6.308306 3.199130 35 1 0 -0.299781 9.996160 1.651427 36 1 0 2.577597 8.920122 6.596198 37 1 0 1.618279 4.621557 9.947180 38 1 0 1.190665 5.359525 11.987077 39 1 0 0.561386 6.197750 14.202208 40 1 0 0.636755 10.236141 12.709724 41 1 0 1.268930 9.385410 10.469556 42 1 0 4.668688 8.597141 4.970087 43 1 0 4.999637 6.932016 5.514432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059737 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236356 0.000000 5 H 2.798733 4.440843 4.571781 0.966537 0.000000 6 N 6.810787 5.668445 5.610931 4.194242 4.765951 7 N 6.491200 5.410787 3.612409 4.005749 4.648605 8 N 5.287136 5.479080 3.704563 2.858792 3.632399 9 N 2.601545 7.616902 4.740660 4.200533 4.262850 10 N 9.340490 14.576413 11.584416 11.709464 11.636106 11 C 7.241716 5.501654 4.854198 4.595993 5.169895 12 C 5.541627 5.628144 4.973866 3.035257 3.737640 13 C 4.252743 5.830451 2.983288 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525692 3.617749 2.362372 2.463963 2.523064 16 C 5.027392 2.346010 3.632066 2.790901 2.478321 17 C 6.310916 1.347013 4.090148 4.177294 3.810405 18 C 7.048337 2.372372 3.624478 5.064293 4.818841 19 C 6.718621 3.629048 2.369366 4.898026 4.851357 20 C 5.545332 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802814 2.867427 2.393043 2.697615 22 C 1.769270 6.641748 4.177502 2.861061 2.989122 23 C 1.680987 8.371724 6.593053 4.419268 4.366162 24 C 2.560208 8.510914 6.059649 4.890891 4.877309 25 C 3.989391 9.733926 7.067455 6.350243 6.312803 26 C 4.673176 10.797480 8.420460 7.290404 7.217608 27 C 6.051891 11.973048 9.437656 8.631502 8.551419 28 C 6.758137 12.188868 9.294855 9.125887 9.064680 29 C 6.313447 11.264505 8.093249 8.402058 8.370615 30 C 5.006579 10.010678 6.888923 7.019505 7.004373 31 C 8.181891 13.496669 10.540610 10.550577 10.481937 32 H 8.287625 5.793877 5.429302 5.613607 6.125593 33 H 4.976716 6.014264 5.568012 2.731049 3.430607 34 H 4.736271 2.554480 4.532870 2.450178 1.971179 35 H 8.039484 2.585308 4.539378 6.106391 5.797548 36 H 3.755838 6.090991 2.197482 3.374687 3.660456 37 H 2.414237 9.140195 7.660982 5.190522 5.092232 38 H 4.382367 10.826047 8.803654 7.130589 7.041773 39 H 6.736332 12.822202 10.463094 9.411839 9.314358 40 H 7.149936 11.628936 8.228969 9.037173 9.019204 41 H 4.963955 9.352653 5.950299 6.595649 6.613782 42 H 4.915894 6.231133 2.319025 3.301511 4.064145 43 H 3.897583 6.723787 3.877102 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002202 6.929591 6.025714 0.000000 10 N 15.552059 14.357202 13.523201 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005700 15.516789 12 C 1.320105 2.205808 1.345778 6.787181 14.304061 13 C 3.592297 2.430270 1.440379 4.668426 12.104346 14 C 4.337901 3.386848 2.477433 3.777991 11.369491 15 C 4.484970 3.304203 2.947658 4.639151 12.053411 16 C 4.470654 3.855159 3.565076 5.562707 12.891930 17 C 5.183071 4.477091 4.553506 6.595225 13.669191 18 C 5.880435 4.693095 5.039288 6.837678 13.649316 19 C 5.869490 4.232943 4.611762 6.139568 12.896603 20 C 5.192119 3.494931 3.581879 5.041260 12.115027 21 C 5.764518 4.599175 3.765620 2.377565 9.926287 22 C 6.732483 5.833800 4.842912 1.341949 8.896676 23 C 8.441606 7.955573 6.796512 2.303928 7.769450 24 C 8.857450 8.011281 6.991077 1.335947 6.853958 25 C 10.280559 9.321504 8.355863 2.435663 5.383672 26 C 11.270644 10.483974 9.437991 3.713745 4.829004 27 C 12.590903 11.707834 10.706651 4.855438 3.506360 28 C 13.002581 11.894539 11.009377 5.056437 2.591693 29 C 12.161923 10.889834 10.103837 4.214262 3.508034 30 C 10.792639 9.567367 8.752562 2.829886 4.828951 31 C 14.407085 13.246946 12.392113 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434186 33 H 2.151071 3.232179 2.132633 6.574546 13.992129 34 H 4.291802 4.220689 3.696659 5.770236 13.117488 35 H 6.712228 5.591920 6.049154 7.761962 14.317234 36 H 6.271096 4.752629 4.175314 2.554846 9.726228 37 H 9.156259 8.851451 7.640345 3.340646 7.706740 38 H 11.113744 10.541386 9.410486 4.073097 5.627620 39 H 13.385472 12.611205 11.562160 5.818471 3.488823 40 H 12.664000 11.238457 10.558003 4.853346 3.490832 41 H 10.203420 8.824255 8.115161 2.468838 5.647671 42 H 4.204827 2.496776 2.051474 4.772340 11.978537 43 H 3.976989 3.229433 2.076833 4.559678 11.819929 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177895 3.769914 2.560184 1.561687 0.000000 16 C 4.344725 3.973138 3.596002 2.563682 1.398170 17 C 4.845636 4.977201 4.736252 3.832180 2.395859 18 C 5.237753 5.729102 5.113544 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529483 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492543 1.477722 2.423970 22 C 6.825364 5.510705 3.564635 2.565755 3.608858 23 C 8.804516 7.156614 5.616310 4.720524 5.829727 24 C 9.012896 7.592365 5.670567 4.786021 5.750347 25 C 10.377931 9.017951 6.991407 6.156783 7.027238 26 C 11.482013 9.981375 8.108490 7.287300 8.231219 27 C 12.749632 11.305192 9.345261 8.548280 9.428759 28 C 13.017849 11.747972 9.605648 8.834280 9.585280 29 C 12.061899 10.948847 8.689735 7.934469 8.579956 30 C 10.717963 9.578864 7.348144 6.561051 7.249255 31 C 14.392294 13.156257 10.978675 10.229296 10.939754 32 H 1.081783 3.132121 4.452899 5.275256 4.931267 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495391 3.750673 3.837867 2.795670 2.181849 35 H 6.026687 6.687195 6.189190 5.445186 3.883816 36 H 5.947935 5.246376 2.895132 2.195067 2.666980 37 H 9.627933 7.871397 6.526563 5.665854 6.792144 38 H 11.451974 9.813915 8.151128 7.331647 8.366261 39 H 13.615022 12.087519 10.224979 9.434118 10.358056 40 H 12.455942 11.492478 9.144178 8.431195 8.955896 41 H 10.017090 9.040667 6.715358 5.953411 6.518794 42 H 3.744260 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541180 4.669927 4.969504 4.268212 2.992807 22 C 4.481027 5.646660 6.066893 5.478807 4.284271 23 C 6.414604 7.601869 8.201531 7.777116 6.647634 24 C 6.526735 7.604431 7.972054 7.378911 6.293451 25 C 7.832300 8.819815 9.068318 8.414719 7.409746 26 C 8.944820 9.967999 10.311460 9.730009 8.716870 27 C 10.171526 11.131135 11.384033 10.758456 9.803429 28 C 10.415750 11.274357 11.356346 10.634826 9.762441 29 C 9.484557 10.279686 10.246052 9.450736 8.620330 30 C 8.159909 9.012811 9.046580 8.269310 7.368927 31 C 11.775589 12.585846 12.606994 11.865892 11.047032 32 H 5.000534 5.241935 5.486756 5.394264 5.087045 33 H 4.300713 5.449008 6.348566 6.246558 5.236244 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941955 4.849472 4.837425 3.896304 2.686477 37 H 7.271916 8.465358 9.144283 8.791239 7.676327 38 H 8.983106 10.074687 10.556792 10.065825 9.009069 39 H 11.048363 12.031678 12.345754 11.764327 10.798271 40 H 9.906717 10.604583 10.430569 9.569032 8.830627 41 H 7.503151 8.288312 8.207319 7.353790 6.492452 42 H 4.066168 5.018249 5.097707 4.181060 2.926679 43 H 4.459006 5.692816 6.155334 5.497316 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548942 4.971855 3.755162 2.420694 30 C 5.105801 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621183 5.691925 4.221625 32 H 6.597216 7.805807 9.843009 10.006241 11.351958 33 H 4.647363 5.272135 6.604464 7.213974 8.658970 34 H 3.873373 4.587906 6.222863 6.566105 7.934728 35 H 6.005536 7.060640 9.142076 8.880137 9.914648 36 H 1.085371 2.089700 4.455489 3.866105 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202793 4.841567 2.712819 2.746668 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954508 6.191978 5.917820 4.623419 3.405013 41 H 4.477273 3.778329 4.072517 2.667565 2.149516 42 H 2.693496 3.888625 6.088783 5.900621 7.096792 43 H 2.770975 3.487068 5.207105 5.385790 6.700980 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487689 13.739103 13.958976 12.959259 11.629399 33 H 9.508142 10.859817 11.418616 10.730039 9.361366 34 H 8.930859 10.212492 10.597646 9.780817 8.437118 35 H 11.152566 12.179054 12.099121 10.973395 9.829057 36 H 6.252523 7.325336 7.314222 6.223267 4.923505 37 H 2.884886 4.218203 5.267037 5.308204 4.319904 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300933 9.451916 9.560806 8.541514 7.253615 43 H 7.710283 8.960960 9.317996 8.508406 7.182901 31 32 33 34 35 31 C 0.000000 32 H 15.319629 0.000000 33 H 12.837319 4.164441 0.000000 34 H 11.983915 5.223570 3.852249 0.000000 35 H 13.306103 6.127093 7.329628 4.260524 0.000000 36 H 8.631922 6.781917 5.425934 4.510728 5.821333 37 H 6.598482 10.682006 7.213112 6.970182 10.069003 38 H 4.576446 12.487366 9.237070 8.839044 11.425650 39 H 2.672267 14.623664 11.576073 11.020380 13.141219 40 H 2.674152 13.303221 11.360614 10.303507 11.100479 41 H 4.593662 10.882730 8.935302 7.895423 8.977375 42 H 10.884611 4.586778 3.829323 4.541477 6.136484 43 H 10.692832 5.131888 2.758351 4.519488 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607799 2.211025 0.000000 39 H 8.326332 4.659042 2.450595 0.000000 40 H 6.547823 6.333924 4.960889 4.306018 0.000000 41 H 4.114851 4.805124 4.303109 4.959284 2.478254 42 H 2.668560 7.062699 8.474488 10.385522 8.879459 43 H 3.314975 6.034986 7.673078 9.783387 9.040144 41 42 43 41 H 0.000000 42 H 6.513361 0.000000 43 H 6.670124 1.782829 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): 0.3167415 0.0585091 0.0553886 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 2805.6460029899 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000030 -0.000017 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1330. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1786 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1330. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2843 1374. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000222 0.000000071 0.000000200 2 9 -0.000001538 -0.000000487 0.000000715 3 9 -0.000000577 -0.000000180 -0.000000439 4 8 -0.000000477 -0.000000171 -0.000000012 5 1 -0.000000549 -0.000000159 0.000000292 6 7 -0.000001525 -0.000000522 -0.000000730 7 7 -0.000001201 -0.000000407 -0.000000797 8 7 -0.000001006 -0.000000310 -0.000000698 9 7 0.000000569 0.000000143 0.000000119 10 7 0.000002558 0.000000828 0.000000498 11 6 -0.000001538 -0.000000508 -0.000000819 12 6 -0.000001057 -0.000000358 -0.000000611 13 6 -0.000000587 -0.000000207 -0.000000632 14 6 -0.000000561 -0.000000151 -0.000000204 15 6 -0.000000785 -0.000000247 -0.000000009 16 6 -0.000001019 -0.000000315 0.000000301 17 6 -0.000001283 -0.000000359 0.000000442 18 6 -0.000001320 -0.000000470 0.000000305 19 6 -0.000001048 -0.000000308 0.000000008 20 6 -0.000000798 -0.000000318 -0.000000143 21 6 -0.000000149 -0.000000047 -0.000000081 22 6 0.000000165 0.000000094 -0.000000025 23 6 0.000000670 0.000000213 0.000000319 24 6 0.000000728 0.000000286 0.000000185 25 6 0.000001177 0.000000365 0.000000270 26 6 0.000001471 0.000000483 0.000000407 27 6 0.000001819 0.000000601 0.000000460 28 6 0.000001884 0.000000620 0.000000380 29 6 0.000001578 0.000000511 0.000000260 30 6 0.000001231 0.000000396 0.000000190 31 6 0.000002239 0.000000740 0.000000459 32 1 -0.000001800 -0.000000595 -0.000000929 33 1 -0.000000968 -0.000000317 -0.000000521 34 1 -0.000001046 -0.000000340 0.000000388 35 1 -0.000001461 -0.000000469 0.000000463 36 1 -0.000000079 -0.000000048 -0.000000231 37 1 0.000000862 0.000000286 0.000000431 38 1 0.000001440 0.000000465 0.000000472 39 1 0.000002054 0.000000668 0.000000586 40 1 0.000001640 0.000000533 0.000000191 41 1 0.000001011 0.000000329 0.000000082 42 1 -0.000000550 -0.000000194 -0.000000793 43 1 -0.000000389 -0.000000142 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002558 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000018 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 25 58 DE= -2.64D-11 DEPred=-3.22D-12 R= 8.18D+00 Trust test= 8.18D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00070 0.00242 0.00390 0.00520 0.00691 Eigenvalues --- 0.01146 0.01497 0.01551 0.01716 0.01797 Eigenvalues --- 0.01825 0.01838 0.01928 0.02064 0.02076 Eigenvalues --- 0.02084 0.02124 0.02138 0.02144 0.02181 Eigenvalues --- 0.02181 0.02187 0.02210 0.02217 0.02251 Eigenvalues --- 0.02353 0.02413 0.02427 0.02477 0.02508 Eigenvalues --- 0.02533 0.03653 0.04828 0.04984 0.05503 Eigenvalues --- 0.05731 0.06300 0.06696 0.07095 0.07408 Eigenvalues --- 0.07755 0.08491 0.09333 0.11300 0.12798 Eigenvalues --- 0.15012 0.15722 0.15753 0.15897 0.15992 Eigenvalues --- 0.16000 0.16003 0.16010 0.16039 0.16155 Eigenvalues --- 0.16171 0.16218 0.18885 0.21785 0.22066 Eigenvalues --- 0.22666 0.22995 0.23259 0.23726 0.23802 Eigenvalues --- 0.23894 0.23994 0.24262 0.24845 0.24974 Eigenvalues --- 0.25095 0.25209 0.25750 0.25884 0.26297 Eigenvalues --- 0.27628 0.28405 0.32191 0.33216 0.34321 Eigenvalues --- 0.34482 0.34855 0.34976 0.35247 0.35331 Eigenvalues --- 0.35367 0.35386 0.35450 0.35537 0.35821 Eigenvalues --- 0.35869 0.35941 0.36295 0.37167 0.39997 Eigenvalues --- 0.40713 0.40784 0.41337 0.42034 0.42514 Eigenvalues --- 0.43245 0.44213 0.45013 0.45734 0.45970 Eigenvalues --- 0.46669 0.46730 0.46881 0.47660 0.48781 Eigenvalues --- 0.49395 0.50898 0.51794 0.52467 0.52626 Eigenvalues --- 0.53638 0.54102 0.54466 0.55956 0.57214 Eigenvalues --- 0.59953 0.65558 1.26798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.21537653D-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= 6.97575458D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93545 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00001 0.00001 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 -0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 -0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00001 -0.00001 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00001 -0.00001 -2.86444 D6 -0.76029 -0.00000 0.00000 -0.00001 -0.00001 -0.76031 D7 1.31301 0.00000 0.00000 -0.00001 -0.00001 1.31301 D8 0.00214 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0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00001 0.00001 -3.08020 D28 -0.00797 0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01490 D33 -3.04483 0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92507 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16569 -0.00000 0.00000 -0.00001 -0.00001 1.16568 D39 -0.04184 0.00000 0.00000 -0.00001 -0.00001 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00001 -0.00001 -3.12761 D41 2.00500 -0.00000 0.00000 -0.00001 -0.00001 2.00499 D42 -1.08076 -0.00000 0.00000 -0.00001 -0.00001 -1.08077 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 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-3.13903 D63 -3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05060 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 -0.00001 -0.00001 0.08283 D72 -3.11796 -0.00000 0.00000 -0.00001 -0.00001 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 -0.00000 0.00000 -0.00001 -0.00001 0.01649 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 0.00001 0.00001 -3.13204 D78 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00019 D79 -3.09281 0.00000 0.00000 0.00006 0.00006 -3.09275 D80 0.04959 0.00000 0.00000 0.00005 0.00005 0.04964 D81 0.05908 0.00000 0.00000 0.00006 0.00006 0.05913 D82 -3.08171 0.00000 0.00000 0.00005 0.00005 -3.08166 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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 0.000048 0.000004 NO Predicted change in Energy=-6.551898D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200609 5.357084 7.722675 2 9 0 -0.350301 7.417692 1.470707 3 9 0 2.953028 10.149582 4.813957 4 8 0 2.730487 5.925541 5.047782 5 1 0 1.785835 5.732442 4.980414 6 7 0 5.157767 6.088605 1.631147 7 7 0 4.905922 8.150327 2.525118 8 7 0 4.746075 7.199304 3.470561 9 7 0 1.883063 7.727622 8.746274 10 7 0 -0.105833 9.147181 15.942178 11 6 0 5.151241 7.434017 1.443950 12 6 0 4.894551 5.980218 2.920195 13 6 0 4.414719 7.548946 4.828002 14 6 0 2.915035 7.317001 5.135229 15 6 0 2.014593 8.094486 4.123505 16 6 0 1.193864 7.391068 3.236666 17 6 0 0.433619 8.105373 2.323354 18 6 0 0.416657 9.500935 2.307380 19 6 0 1.256370 10.198362 3.160818 20 6 0 2.045561 9.486279 4.024497 21 6 0 2.563406 7.842093 6.471006 22 6 0 2.206524 7.121620 7.593468 23 6 0 1.769009 5.504593 9.340599 24 6 0 1.643020 6.851168 9.725541 25 6 0 1.270525 7.320970 11.068318 26 6 0 1.069500 6.427818 12.128658 27 6 0 0.715436 6.893325 13.384794 28 6 0 0.558114 8.269101 13.595900 29 6 0 0.758840 9.171600 12.542466 30 6 0 1.112151 8.695741 11.291212 31 6 0 0.192006 8.753351 14.890255 32 1 0 5.338827 7.900866 0.486287 33 1 0 4.803935 5.067554 3.491084 34 1 0 1.168699 6.308321 3.199092 35 1 0 -0.299727 9.996184 1.651361 36 1 0 2.577557 8.920126 6.596194 37 1 0 1.618261 4.621560 9.947179 38 1 0 1.190791 5.359530 11.987107 39 1 0 0.561532 6.197749 14.202247 40 1 0 0.636658 10.236127 12.709716 41 1 0 1.268812 9.385402 10.469538 42 1 0 4.668669 8.597131 4.970106 43 1 0 4.999598 6.932005 5.514458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059770 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785493 4.951083 4.236357 0.000000 5 H 2.798737 4.440854 4.571780 0.966537 0.000000 6 N 6.810773 5.668423 5.610944 4.194242 4.765959 7 N 6.491189 5.410769 3.612424 4.005749 4.648612 8 N 5.287121 5.479065 3.704575 2.858792 3.632404 9 N 2.601546 7.616945 4.740658 4.200532 4.262851 10 N 9.340489 14.576501 11.584418 11.709464 11.636113 11 C 7.241704 5.501631 4.854213 4.595993 5.169903 12 C 5.541609 5.628127 4.973877 3.035257 3.737648 13 C 4.252726 5.830443 2.983295 2.349550 3.199054 14 C 3.323636 4.909305 2.850995 1.406366 1.951894 15 C 4.525704 3.617749 2.362372 2.463963 2.523069 16 C 5.027415 2.346010 3.632066 2.790899 2.478331 17 C 6.310944 1.347013 4.090148 4.177293 3.810414 18 C 7.048362 2.372372 3.624479 5.064292 4.818848 19 C 6.718638 3.629048 2.369366 4.898025 4.851361 20 C 5.545342 4.067069 1.373577 3.767637 3.882335 21 C 2.805988 5.802827 2.867425 2.393043 2.697612 22 C 1.769271 6.641778 4.177500 2.861060 2.989122 23 C 1.680986 8.371775 6.593050 4.419267 4.366167 24 C 2.560208 8.510968 6.059646 4.890890 4.877313 25 C 3.989390 9.733991 7.067453 6.350242 6.312808 26 C 4.673175 10.797574 8.420454 7.290403 7.217623 27 C 6.051889 11.973146 9.437652 8.631501 8.551434 28 C 6.758136 12.188947 9.294856 9.125887 9.064687 29 C 6.313446 11.264556 8.093253 8.402058 8.370612 30 C 5.006579 10.010719 6.888927 7.019505 7.004368 31 C 8.181889 13.496753 10.540611 10.550577 10.481943 32 H 8.287615 5.793851 5.429318 5.613607 6.125601 33 H 4.976695 6.014251 5.568021 2.731050 3.430613 34 H 4.736296 2.554481 4.532869 2.450175 1.971193 35 H 8.039514 2.585308 4.539378 6.106390 5.797556 36 H 3.755838 6.091000 2.197478 3.374687 3.660451 37 H 2.414237 9.140250 7.660979 5.190521 5.092239 38 H 4.382364 10.826157 8.803644 7.130587 7.041796 39 H 6.736330 12.822317 10.463089 9.411838 9.314378 40 H 7.149935 11.628972 8.228977 9.037173 9.019196 41 H 4.963955 9.352667 5.950307 6.595648 6.613767 42 H 4.915879 6.231125 2.319032 3.301511 4.064146 43 H 3.897556 6.723781 3.877107 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002193 6.929585 6.025704 0.000000 10 N 15.552041 14.357190 13.523182 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005694 15.516777 12 C 1.320104 2.205808 1.345778 6.787170 14.304039 13 C 3.592297 2.430270 1.440379 4.668412 12.104324 14 C 4.337902 3.386849 2.477434 3.777992 11.369492 15 C 4.484969 3.304201 2.947656 4.639169 12.053440 16 C 4.470641 3.855146 3.565065 5.562737 12.891981 17 C 5.183056 4.477078 4.553495 6.595262 13.669262 18 C 5.880426 4.693086 5.039281 6.837715 13.649391 19 C 5.869489 4.232942 4.611760 6.139595 12.896656 20 C 5.192123 3.494935 3.581882 5.041276 12.115057 21 C 5.764517 4.599176 3.765619 2.377565 9.926288 22 C 6.732476 5.833795 4.842903 1.341949 8.896676 23 C 8.441588 7.955559 6.796493 2.303928 7.769448 24 C 8.857435 8.011269 6.991060 1.335947 6.853958 25 C 10.280543 9.321492 8.355846 2.435663 5.383671 26 C 11.270613 10.483947 9.437957 3.713744 4.829004 27 C 12.590874 11.707809 10.706619 4.855437 3.506360 28 C 13.002565 11.894526 11.009358 5.056437 2.591693 29 C 12.161919 10.889837 10.103833 4.214263 3.508034 30 C 10.792638 9.567371 8.752560 2.829889 4.828951 31 C 14.407068 13.246934 12.392095 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955429 16.434178 33 H 2.151071 3.232179 2.132633 6.574532 13.992102 34 H 4.291782 4.220671 3.696643 5.770265 13.117538 35 H 6.712215 5.591907 6.049145 7.762006 14.317327 36 H 6.271099 4.752635 4.175318 2.554845 9.726230 37 H 9.156239 8.851435 7.640325 3.340646 7.706734 38 H 11.113701 10.541346 9.410439 4.073094 5.627621 39 H 13.385434 12.611171 11.562119 5.818470 3.488823 40 H 12.664006 11.238470 10.558010 4.853348 3.490832 41 H 10.203431 8.824273 8.115175 2.468842 5.647671 42 H 4.204827 2.496776 2.051474 4.772326 11.978514 43 H 3.976989 3.229433 2.076833 4.559653 11.819889 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317390 3.257583 1.548302 0.000000 15 C 4.177893 3.769913 2.560182 1.561687 0.000000 16 C 4.344711 3.973127 3.595995 2.563681 1.398169 17 C 4.845619 4.977190 4.736246 3.832179 2.395859 18 C 5.237743 5.729095 5.113540 4.359839 2.798180 19 C 5.075359 5.575572 4.446805 3.866744 2.434741 20 C 4.529487 4.650666 3.164141 2.587562 1.395653 21 C 5.668749 4.637787 2.492540 1.477722 2.423976 22 C 6.825359 5.510696 3.564623 2.565755 3.608871 23 C 8.804501 7.156593 5.616289 4.720523 5.829745 24 C 9.012884 7.592347 5.670547 4.786020 5.750367 25 C 10.377919 9.017931 6.991386 6.156783 7.027261 26 C 11.481987 9.981340 8.108453 7.287296 8.231249 27 C 12.749607 11.305158 9.345225 8.548278 9.428790 28 C 13.017837 11.747951 9.605627 8.834281 9.585306 29 C 12.061900 10.948840 8.689730 7.934473 8.579976 30 C 10.717965 9.578859 7.348142 6.561055 7.249272 31 C 14.392282 13.156235 10.978654 10.229297 10.939782 32 H 1.081783 3.132121 4.452899 5.275257 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164456 34 H 4.495371 3.750655 3.837857 2.795667 2.181848 35 H 6.026672 6.687186 6.189186 5.445186 3.883816 36 H 5.947940 5.246379 2.895134 2.195067 2.666984 37 H 9.627917 7.871374 6.526542 5.665853 6.792163 38 H 11.451935 9.813867 8.151076 7.331639 8.366294 39 H 13.614989 12.087476 10.224933 9.434114 10.358091 40 H 12.455953 11.492481 9.144184 8.431200 8.955912 41 H 10.017106 9.040677 6.715373 5.953418 6.518803 42 H 3.744260 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394990 2.720136 2.366862 1.369608 0.000000 21 C 3.541190 4.669938 4.969514 4.268219 2.992811 22 C 4.481050 5.646686 6.066918 5.478824 4.284282 23 C 6.414638 7.601911 8.201572 7.777143 6.647650 24 C 6.526771 7.604476 7.972098 7.378943 6.293469 25 C 7.832341 8.819869 9.068373 8.414757 7.409768 26 C 8.944878 9.968075 10.311535 9.730060 8.716898 27 C 10.171585 11.131215 11.384112 10.758511 9.803459 28 C 10.415798 11.274422 11.356413 10.634874 9.762468 29 C 9.484590 10.279730 10.246098 9.450772 8.620352 30 C 8.159937 9.012847 9.046618 8.269339 7.368945 31 C 11.775639 12.585914 12.607065 11.865943 11.047060 32 H 5.000520 5.241918 5.486744 5.394262 5.087049 33 H 4.300704 5.448999 6.348561 6.246557 5.236247 34 H 1.083690 2.129942 3.399044 3.891216 3.398469 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941961 4.849479 4.837433 3.896310 2.686480 37 H 7.271951 8.465403 9.144326 8.791267 7.676343 38 H 8.983172 10.074775 10.556876 10.065881 9.009098 39 H 11.048431 12.031770 12.345845 11.764389 10.798304 40 H 9.906741 10.604614 10.430604 9.569060 8.830646 41 H 7.503161 8.288325 8.207335 7.353805 6.492463 42 H 4.066162 5.018243 5.097703 4.181058 2.926680 43 H 4.459001 5.692811 6.155331 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726746 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165192 3.797338 2.477014 1.401699 31 C 8.794184 7.743638 6.621181 5.691925 4.221625 32 H 6.597218 7.805804 9.842996 10.006232 11.351949 33 H 4.647361 5.272123 6.604438 7.213953 8.658946 34 H 3.873382 4.587927 6.222898 6.566141 7.934768 35 H 6.005549 7.060669 9.142124 8.880190 9.914713 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943585 38 H 6.202786 4.841564 2.712818 2.746666 2.167436 39 H 8.153739 6.872808 5.057082 4.651609 3.403793 40 H 6.954513 6.191980 5.917818 4.623419 3.405013 41 H 4.477280 3.778332 4.072515 2.667565 2.149516 42 H 2.693495 3.888614 6.088762 5.900601 7.096771 43 H 2.770970 3.487048 5.207069 5.385757 6.700944 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487667 13.739082 13.958968 12.959263 11.629404 33 H 9.508102 10.859777 11.418590 10.730027 9.361357 34 H 8.930916 10.212551 10.597692 9.780847 8.437143 35 H 11.152657 12.179152 12.099203 10.973452 9.829103 36 H 6.252519 7.325334 7.314224 6.223272 4.923511 37 H 2.884884 4.218199 5.267032 5.308199 4.319899 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300892 9.451877 9.560784 8.541511 7.253615 43 H 7.710222 8.960901 9.317957 8.508391 7.182890 31 32 33 34 35 31 C 0.000000 32 H 15.319621 0.000000 33 H 12.837292 4.164441 0.000000 34 H 11.983964 5.223551 3.852234 0.000000 35 H 13.306191 6.127075 7.329621 4.260525 0.000000 36 H 8.631924 6.781922 5.425936 4.510733 5.821343 37 H 6.598477 10.681992 7.213085 6.970219 10.069055 38 H 4.576446 12.487332 9.237016 8.839112 11.425754 39 H 2.672267 14.623636 11.576024 11.020449 13.141332 40 H 2.674152 13.303235 11.360612 10.303528 11.100522 41 H 4.593663 10.882747 8.935308 7.895431 8.977394 42 H 10.884589 4.586778 3.829323 4.541468 6.136479 43 H 10.692793 5.131888 2.758351 4.519479 7.238478 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607792 2.211026 0.000000 39 H 8.326328 4.659039 2.450596 0.000000 40 H 6.547831 6.333918 4.960889 4.306018 0.000000 41 H 4.114862 4.805119 4.303109 4.959284 2.478255 42 H 2.668564 7.062677 8.474432 10.385472 8.879469 43 H 3.314976 6.034950 7.672997 9.783315 9.040144 41 42 43 41 H 0.000000 42 H 6.513383 0.000000 43 H 6.670139 1.782829 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): 0.3167427 0.0585089 0.0553884 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 2805.6454231295 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000059 0.000033 -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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2132. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1974 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2440 2008. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000238 0.000000098 0.000000161 2 9 -0.000001532 -0.000000489 0.000000713 3 9 -0.000000600 -0.000000226 -0.000000484 4 8 -0.000000543 -0.000000137 -0.000000005 5 1 -0.000000576 -0.000000191 0.000000256 6 7 -0.000001453 -0.000000446 -0.000000712 7 7 -0.000001237 -0.000000401 -0.000000837 8 7 -0.000000953 -0.000000330 -0.000000721 9 7 0.000000486 0.000000201 -0.000000006 10 7 0.000002545 0.000000823 0.000000474 11 6 -0.000001558 -0.000000528 -0.000000827 12 6 -0.000001174 -0.000000374 -0.000000589 13 6 -0.000000613 -0.000000189 -0.000000609 14 6 -0.000000445 -0.000000209 -0.000000185 15 6 -0.000000772 -0.000000257 0.000000039 16 6 -0.000001036 -0.000000353 0.000000296 17 6 -0.000001273 -0.000000414 0.000000452 18 6 -0.000001247 -0.000000371 0.000000338 19 6 -0.000001071 -0.000000392 -0.000000002 20 6 -0.000000789 -0.000000196 -0.000000117 21 6 -0.000000091 0.000000001 -0.000000235 22 6 0.000000180 0.000000002 0.000000106 23 6 0.000000696 0.000000205 0.000000270 24 6 0.000000849 0.000000245 0.000000288 25 6 0.000001152 0.000000419 0.000000259 26 6 0.000001451 0.000000481 0.000000436 27 6 0.000001809 0.000000600 0.000000471 28 6 0.000001891 0.000000597 0.000000380 29 6 0.000001609 0.000000507 0.000000258 30 6 0.000001241 0.000000396 0.000000189 31 6 0.000002241 0.000000743 0.000000482 32 1 -0.000001809 -0.000000596 -0.000000919 33 1 -0.000000975 -0.000000332 -0.000000512 34 1 -0.000001061 -0.000000334 0.000000388 35 1 -0.000001485 -0.000000468 0.000000489 36 1 -0.000000081 -0.000000019 -0.000000226 37 1 0.000000818 0.000000255 0.000000418 38 1 0.000001392 0.000000464 0.000000489 39 1 0.000002037 0.000000667 0.000000574 40 1 0.000001644 0.000000538 0.000000189 41 1 0.000001011 0.000000328 0.000000095 42 1 -0.000000532 -0.000000178 -0.000000800 43 1 -0.000000385 -0.000000141 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002545 RMS 0.000000792 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 0.000000024 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 25 59 DE= 1.86D-11 DEPred=-6.55D-12 R=-2.85D+00 Trust test=-2.85D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00072 0.00264 0.00383 0.00516 0.00682 Eigenvalues --- 0.01148 0.01502 0.01552 0.01717 0.01798 Eigenvalues --- 0.01829 0.01839 0.01941 0.02068 0.02077 Eigenvalues --- 0.02086 0.02124 0.02138 0.02145 0.02180 Eigenvalues --- 0.02182 0.02187 0.02210 0.02217 0.02251 Eigenvalues --- 0.02358 0.02413 0.02431 0.02478 0.02508 Eigenvalues --- 0.02535 0.03659 0.04830 0.04985 0.05494 Eigenvalues --- 0.05633 0.06303 0.06693 0.07087 0.07405 Eigenvalues --- 0.07751 0.08491 0.09328 0.11285 0.12776 Eigenvalues --- 0.14954 0.15727 0.15740 0.15897 0.15988 Eigenvalues --- 0.15999 0.16003 0.16009 0.16041 0.16156 Eigenvalues --- 0.16166 0.16218 0.18870 0.21792 0.22066 Eigenvalues --- 0.22641 0.22994 0.23254 0.23728 0.23791 Eigenvalues --- 0.23894 0.24000 0.24259 0.24850 0.24968 Eigenvalues --- 0.25094 0.25212 0.25771 0.25894 0.26301 Eigenvalues --- 0.27633 0.28393 0.32192 0.33213 0.34318 Eigenvalues --- 0.34487 0.34841 0.34975 0.35246 0.35332 Eigenvalues --- 0.35367 0.35383 0.35450 0.35539 0.35821 Eigenvalues --- 0.35868 0.35941 0.36291 0.37150 0.39986 Eigenvalues --- 0.40708 0.40762 0.41331 0.42041 0.42516 Eigenvalues --- 0.43239 0.44173 0.45025 0.45726 0.45967 Eigenvalues --- 0.46664 0.46735 0.46882 0.47681 0.48762 Eigenvalues --- 0.49400 0.50861 0.51809 0.52469 0.52616 Eigenvalues --- 0.53631 0.54085 0.54461 0.55929 0.57214 Eigenvalues --- 0.59958 0.65577 1.26777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.31324564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.24178589D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92586 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95353 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93545 A26 1.84575 -0.00000 0.00000 -0.00001 -0.00001 1.84575 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 -0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 -0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 -0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23402 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00001 0.00001 3.08080 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00001 0.00001 3.13744 D5 -2.86444 0.00000 0.00000 0.00001 0.00001 -2.86443 D6 -0.76031 0.00000 0.00000 0.00002 0.00002 -0.76029 D7 1.31301 -0.00000 0.00000 0.00001 0.00001 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78169 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41286 D23 -1.31344 -0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77520 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08020 -0.00000 0.00000 -0.00001 -0.00001 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D30 1.14853 -0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01490 0.00000 0.00000 0.00001 0.00001 -3.01489 D33 -3.04483 -0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92507 0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 0.00000 0.00000 0.00001 0.00001 1.16569 D39 -0.04185 -0.00000 0.00000 0.00001 0.00001 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00001 0.00001 -3.12760 D41 2.00499 0.00000 0.00000 0.00001 0.00001 2.00501 D42 -1.08077 -0.00000 0.00000 0.00001 0.00001 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17956 D44 1.01785 0.00000 0.00000 0.00001 0.00001 1.01786 D45 0.10033 -0.00000 0.00000 -0.00002 -0.00002 0.10031 D46 -3.03403 0.00000 0.00000 -0.00001 -0.00001 -3.03404 D47 -1.94735 -0.00000 0.00000 -0.00002 -0.00002 -1.94737 D48 1.20147 -0.00000 0.00000 -0.00001 -0.00001 1.20146 D49 2.23811 -0.00000 0.00000 -0.00002 -0.00002 2.23808 D50 -0.89625 -0.00000 0.00000 -0.00001 -0.00001 -0.89627 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00001 0.00001 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05060 D69 3.06274 -0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08283 -0.00000 0.00000 0.00001 0.00001 0.08284 D72 -3.11797 0.00000 0.00000 0.00002 0.00002 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06588 D74 0.01649 0.00000 0.00000 0.00001 0.00001 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13205 D78 -0.00019 -0.00000 0.00000 -0.00001 -0.00001 -0.00020 D79 -3.09275 -0.00000 0.00000 -0.00009 -0.00009 -3.09284 D80 0.04964 -0.00000 0.00000 -0.00008 -0.00008 0.04956 D81 0.05913 -0.00000 0.00000 -0.00009 -0.00009 0.05904 D82 -3.08166 -0.00000 0.00000 -0.00008 -0.00008 -3.08174 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00001 -0.00001 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13514 -0.00000 0.00000 -0.00001 -0.00001 -3.13515 D87 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00001 0.00001 3.13672 D94 -0.00361 0.00000 0.00000 0.00001 0.00001 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000395 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-1.449475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200654 5.357080 7.722683 2 9 0 -0.350350 7.417652 1.470784 3 9 0 2.953036 10.149577 4.813949 4 8 0 2.730539 5.925535 5.047788 5 1 0 1.785889 5.732424 4.980423 6 7 0 5.157760 6.088631 1.631114 7 7 0 4.905909 8.150350 2.525091 8 7 0 4.746085 7.199323 3.470536 9 7 0 1.883091 7.727617 8.746275 10 7 0 -0.105891 9.147199 15.942149 11 6 0 5.151219 7.434044 1.443918 12 6 0 4.894563 5.980240 2.920166 13 6 0 4.414747 7.548961 4.827982 14 6 0 2.915071 7.316997 5.135233 15 6 0 2.014601 8.094472 4.123525 16 6 0 1.193855 7.391045 3.236707 17 6 0 0.433585 8.105342 2.323411 18 6 0 0.416611 9.500904 2.307435 19 6 0 1.256338 10.198340 3.160851 20 6 0 2.045556 9.486265 4.024512 21 6 0 2.563449 7.842087 6.471011 22 6 0 2.206564 7.121615 7.593473 23 6 0 1.769037 5.504590 9.340603 24 6 0 1.643040 6.851165 9.725541 25 6 0 1.270528 7.320971 11.068312 26 6 0 1.069393 6.427815 12.128629 27 6 0 0.715314 6.893327 13.384759 28 6 0 0.558086 8.269111 13.595883 29 6 0 0.758921 9.171613 12.542471 30 6 0 1.112245 8.695750 11.291224 31 6 0 0.191961 8.753366 14.890231 32 1 0 5.338786 7.900896 0.486253 33 1 0 4.803964 5.067575 3.491054 34 1 0 1.168696 6.308298 3.199137 35 1 0 -0.299796 9.996145 1.651435 36 1 0 2.577598 8.920121 6.596198 37 1 0 1.618293 4.621556 9.947182 38 1 0 1.190603 5.359521 11.987064 39 1 0 0.561322 6.197748 14.202193 40 1 0 0.636812 10.236146 12.709735 41 1 0 1.268989 9.385413 10.469568 42 1 0 4.668686 8.597149 4.970082 43 1 0 4.999644 6.932026 5.514428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059732 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236356 0.000000 5 H 2.798733 4.440842 4.571781 0.966537 0.000000 6 N 6.810790 5.668446 5.610930 4.194242 4.765949 7 N 6.491203 5.410791 3.612408 4.005750 4.648606 8 N 5.287139 5.479080 3.704562 2.858791 3.632398 9 N 2.601545 7.616896 4.740660 4.200533 4.262850 10 N 9.340491 14.576402 11.584413 11.709465 11.636106 11 C 7.241719 5.501659 4.854198 4.595994 5.169895 12 C 5.541629 5.628141 4.973864 3.035255 3.737637 13 C 4.252746 5.830451 2.983286 2.349549 3.199052 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525690 3.617749 2.362372 2.463964 2.523064 16 C 5.027389 2.346010 3.632067 2.790901 2.478320 17 C 6.310913 1.347013 4.090148 4.177294 3.810404 18 C 7.048334 2.372372 3.624478 5.064293 4.818841 19 C 6.718619 3.629049 2.369366 4.898026 4.851358 20 C 5.545331 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802813 2.867427 2.393043 2.697616 22 C 1.769270 6.641744 4.177502 2.861061 2.989122 23 C 1.680987 8.371717 6.593053 4.419269 4.366161 24 C 2.560208 8.510906 6.059649 4.890892 4.877308 25 C 3.989391 9.733917 7.067454 6.350243 6.312803 26 C 4.673177 10.797458 8.420461 7.290405 7.217603 27 C 6.051892 11.973026 9.437656 8.631503 8.551415 28 C 6.758138 12.188858 9.294853 9.125888 9.064680 29 C 6.313447 11.264507 8.093245 8.402058 8.370619 30 C 5.006579 10.010682 6.888920 7.019506 7.004378 31 C 8.181892 13.496658 10.540607 10.550578 10.481937 32 H 8.287629 5.793884 5.429302 5.613608 6.125594 33 H 4.976717 6.014259 5.568010 2.731045 3.430600 34 H 4.736267 2.554480 4.532870 2.450178 1.971177 35 H 8.039480 2.585308 4.539378 6.106391 5.797548 36 H 3.755838 6.090990 2.197482 3.374687 3.660457 37 H 2.414236 9.140188 7.660982 5.190522 5.092231 38 H 4.382368 10.826014 8.803658 7.130591 7.041764 39 H 6.736333 12.822171 10.463095 9.411840 9.314351 40 H 7.149936 11.628947 8.228963 9.037173 9.019211 41 H 4.963955 9.352671 5.950293 6.595649 6.613791 42 H 4.915897 6.231133 2.319023 3.301511 4.064145 43 H 3.897588 6.723788 3.877100 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002203 6.929593 6.025716 0.000000 10 N 15.552061 14.357203 13.523203 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005701 15.516791 12 C 1.320105 2.205808 1.345778 6.787182 14.304064 13 C 3.592297 2.430270 1.440379 4.668428 12.104348 14 C 4.337901 3.386849 2.477433 3.777991 11.369490 15 C 4.484970 3.304205 2.947658 4.639148 12.053406 16 C 4.470654 3.855163 3.565076 5.562703 12.891923 17 C 5.183071 4.477095 4.553507 6.595220 13.669181 18 C 5.880434 4.693098 5.039288 6.837673 13.649306 19 C 5.869488 4.232945 4.611761 6.139564 12.896594 20 C 5.192118 3.494932 3.581878 5.041258 12.115022 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732484 5.833802 4.842914 1.341949 8.896675 23 C 8.441609 7.955577 6.796515 2.303928 7.769451 24 C 8.857453 8.011284 6.991080 1.335947 6.853958 25 C 10.280562 9.321507 8.355867 2.435663 5.383672 26 C 11.270653 10.483984 9.438001 3.713746 4.829004 27 C 12.590911 11.707843 10.706660 4.855438 3.506360 28 C 13.002584 11.894540 11.009379 5.056436 2.591693 29 C 12.161920 10.889830 10.103832 4.214260 3.508034 30 C 10.792636 9.567363 8.752557 2.829885 4.828951 31 C 14.407087 13.246947 12.392116 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955435 16.434187 33 H 2.151071 3.232179 2.132633 6.574547 13.992132 34 H 4.291804 4.220693 3.696661 5.770232 13.117481 35 H 6.712227 5.591922 6.049153 7.761957 14.317221 36 H 6.271095 4.752630 4.175314 2.554845 9.726226 37 H 9.156262 8.851454 7.640348 3.340646 7.706743 38 H 11.113759 10.541402 9.410504 4.073099 5.627620 39 H 13.385484 12.611217 11.562174 5.818472 3.488823 40 H 12.663993 11.238448 10.557994 4.853344 3.490833 41 H 10.203410 8.824244 8.115149 2.468835 5.647671 42 H 4.204826 2.496775 2.051474 4.772343 11.978539 43 H 3.976990 3.229432 2.076833 4.559682 11.819934 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317390 3.257580 1.548301 0.000000 15 C 4.177897 3.769912 2.560184 1.561687 0.000000 16 C 4.344729 3.973136 3.596002 2.563682 1.398170 17 C 4.845639 4.977198 4.736252 3.832180 2.395859 18 C 5.237756 5.729099 5.113544 4.359839 2.798179 19 C 5.075361 5.575570 4.446805 3.866745 2.434741 20 C 4.529483 4.650660 3.164139 2.587562 1.395654 21 C 5.668749 4.637788 2.492543 1.477722 2.423969 22 C 6.825366 5.510706 3.564637 2.565756 3.608856 23 C 8.804520 7.156617 5.616314 4.720524 5.829725 24 C 9.012899 7.592368 5.670570 4.786021 5.750344 25 C 10.377934 9.017954 6.991411 6.156783 7.027235 26 C 11.482022 9.981385 8.108502 7.287302 8.231212 27 C 12.749639 11.305201 9.345272 8.548282 9.428752 28 C 13.017851 11.747975 9.605651 8.834280 9.585275 29 C 12.061895 10.948844 8.689731 7.934467 8.579955 30 C 10.717959 9.578859 7.348139 6.561050 7.249255 31 C 14.392295 13.156259 10.978678 10.229295 10.939750 32 H 1.081783 3.132121 4.452899 5.275257 4.931270 33 H 3.148258 1.080315 2.845372 3.366176 4.164453 34 H 4.495396 3.750672 3.837868 2.795670 2.181849 35 H 6.026689 6.687192 6.189190 5.445186 3.883816 36 H 5.947935 5.246375 2.895131 2.195066 2.666979 37 H 9.627936 7.871400 6.526567 5.665854 6.792142 38 H 11.451989 9.813932 8.151148 7.331650 8.366253 39 H 13.615034 12.087532 10.224994 9.434120 10.358047 40 H 12.455933 11.492470 9.144167 8.431191 8.955897 41 H 10.017080 9.040657 6.715344 5.953408 6.518798 42 H 3.744260 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765346 1.092668 2.153470 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541179 4.669926 4.969503 4.268211 2.992806 22 C 4.481024 5.646656 6.066890 5.478805 4.284270 23 C 6.414599 7.601863 8.201526 7.777112 6.647632 24 C 6.526730 7.604424 7.972048 7.378907 6.293449 25 C 7.832294 8.819808 9.068311 8.414713 7.409743 26 C 8.944807 9.967981 10.311443 9.729997 8.716864 27 C 10.171513 11.131117 11.384015 10.758444 9.803423 28 C 10.415744 11.274349 11.356337 10.634819 9.762436 29 C 9.484558 10.279687 10.246052 9.450735 8.620329 30 C 8.159911 9.012815 9.046582 8.269311 7.368927 31 C 11.775582 12.585836 12.606984 11.865884 11.047027 32 H 5.000539 5.241941 5.486760 5.394266 5.087046 33 H 4.300708 5.449003 6.348561 6.246554 5.236241 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941954 4.849471 4.837424 3.896304 2.686477 37 H 7.271911 8.465352 9.144278 8.791236 7.676325 38 H 8.983086 10.074661 10.556768 10.065810 9.009062 39 H 11.048345 12.031654 12.345730 11.764311 10.798263 40 H 9.906723 10.604591 10.430577 9.569035 8.830627 41 H 7.503161 8.288326 8.207333 7.353799 6.492455 42 H 4.066168 5.018249 5.097706 4.181058 2.926678 43 H 4.459006 5.692816 6.155334 5.497315 4.179787 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524351 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020051 4.726749 3.019095 2.506616 1.400876 27 C 7.219118 5.984558 4.403876 3.775226 2.420138 28 C 7.414016 6.329546 5.216933 4.262304 2.791980 29 C 6.471985 5.548941 4.971856 3.755162 2.420694 30 C 5.105799 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621185 5.691926 4.221625 32 H 6.597217 7.805809 9.843012 10.006244 11.351961 33 H 4.647361 5.272135 6.604466 7.213977 8.658973 34 H 3.873372 4.587902 6.222858 6.566100 7.934722 35 H 6.005535 7.060636 9.142070 8.880130 9.914639 36 H 1.085371 2.089700 4.455489 3.866105 4.926005 37 H 4.832071 3.483721 1.081856 2.240736 2.943589 38 H 6.202797 4.841570 2.712819 2.746669 2.167436 39 H 8.153744 6.872811 5.057084 4.651610 3.403793 40 H 6.954504 6.191976 5.917822 4.623419 3.405013 41 H 4.477269 3.778327 4.072518 2.667565 2.149516 42 H 2.693497 3.888627 6.088787 5.900626 7.096797 43 H 2.770976 3.487071 5.207111 5.385796 6.700986 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487698 13.739110 13.958978 12.959255 11.629395 33 H 9.508153 10.859826 11.418619 10.730035 9.361361 34 H 8.930844 10.212479 10.597639 9.780818 8.437120 35 H 11.152545 12.179033 12.099109 10.973396 9.829060 36 H 6.252524 7.325337 7.314221 6.223263 4.923502 37 H 2.884887 4.218205 5.267040 5.308208 4.319906 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300946 9.451928 9.560810 8.541508 7.253608 43 H 7.710302 8.960976 9.318001 8.508400 7.182894 31 32 33 34 35 31 C 0.000000 32 H 15.319631 0.000000 33 H 12.837323 4.164441 0.000000 34 H 11.983908 5.223577 3.852244 0.000000 35 H 13.306091 6.127097 7.329623 4.260524 0.000000 36 H 8.631920 6.781918 5.425932 4.510727 5.821332 37 H 6.598485 10.682009 7.213114 6.970176 10.068997 38 H 4.576445 12.487380 9.237088 8.839023 11.425621 39 H 2.672267 14.623675 11.576087 11.020362 13.141190 40 H 2.674152 13.303213 11.360606 10.303513 11.100489 41 H 4.593662 10.882721 8.935291 7.895434 8.977391 42 H 10.884614 4.586777 3.829323 4.541478 6.136483 43 H 10.692837 5.131887 2.758353 4.519489 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607803 2.211024 0.000000 39 H 8.326334 4.659043 2.450595 0.000000 40 H 6.547817 6.333927 4.960889 4.306018 0.000000 41 H 4.114845 4.805126 4.303109 4.959283 2.478254 42 H 2.668560 7.062702 8.474511 10.385539 8.879446 43 H 3.314974 6.034991 7.673108 9.783410 9.040130 41 42 43 41 H 0.000000 42 H 6.513343 0.000000 43 H 6.670105 1.782829 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): 0.3167413 0.0585091 0.0553886 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 2805.6460612635 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000087 -0.000049 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1854. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3462 1165. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1854. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2988 859. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 Conv=0.58D-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 0.000000239 0.000000095 0.000000159 2 9 -0.000001542 -0.000000477 0.000000704 3 9 -0.000000596 -0.000000192 -0.000000487 4 8 -0.000000413 -0.000000147 0.000000017 5 1 -0.000000615 -0.000000159 0.000000297 6 7 -0.000001617 -0.000000540 -0.000000764 7 7 -0.000001110 -0.000000418 -0.000000751 8 7 -0.000001123 -0.000000301 -0.000000766 9 7 0.000000551 0.000000156 0.000000110 10 7 0.000002567 0.000000810 0.000000451 11 6 -0.000001561 -0.000000497 -0.000000795 12 6 -0.000000886 -0.000000323 -0.000000521 13 6 -0.000000575 -0.000000214 -0.000000617 14 6 -0.000000660 -0.000000122 -0.000000216 15 6 -0.000000749 -0.000000287 0.000000003 16 6 -0.000001049 -0.000000322 0.000000291 17 6 -0.000001270 -0.000000339 0.000000490 18 6 -0.000001318 -0.000000532 0.000000248 19 6 -0.000001056 -0.000000297 0.000000004 20 6 -0.000000774 -0.000000282 -0.000000065 21 6 -0.000000123 -0.000000080 -0.000000079 22 6 0.000000202 0.000000107 -0.000000044 23 6 0.000000627 0.000000176 0.000000349 24 6 0.000000717 0.000000311 0.000000187 25 6 0.000001210 0.000000373 0.000000261 26 6 0.000001470 0.000000500 0.000000436 27 6 0.000001846 0.000000634 0.000000425 28 6 0.000001891 0.000000612 0.000000340 29 6 0.000001561 0.000000468 0.000000275 30 6 0.000001227 0.000000407 0.000000189 31 6 0.000002219 0.000000775 0.000000536 32 1 -0.000001802 -0.000000598 -0.000000944 33 1 -0.000000966 -0.000000333 -0.000000540 34 1 -0.000001049 -0.000000341 0.000000368 35 1 -0.000001476 -0.000000448 0.000000464 36 1 -0.000000081 -0.000000061 -0.000000221 37 1 0.000000861 0.000000280 0.000000458 38 1 0.000001459 0.000000433 0.000000440 39 1 0.000002055 0.000000663 0.000000597 40 1 0.000001628 0.000000539 0.000000194 41 1 0.000001002 0.000000327 0.000000070 42 1 -0.000000547 -0.000000191 -0.000000787 43 1 -0.000000374 -0.000000163 -0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002567 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000034 Search for a local minimum. Step number 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 25 60 DE= -1.27D-11 DEPred=-1.45D-11 R= 8.78D-01 Trust test= 8.78D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00072 0.00234 0.00391 0.00521 0.00697 Eigenvalues --- 0.01145 0.01496 0.01552 0.01716 0.01797 Eigenvalues --- 0.01822 0.01840 0.01929 0.02064 0.02077 Eigenvalues --- 0.02084 0.02125 0.02138 0.02144 0.02180 Eigenvalues --- 0.02181 0.02187 0.02210 0.02217 0.02251 Eigenvalues --- 0.02354 0.02414 0.02432 0.02478 0.02508 Eigenvalues --- 0.02532 0.03655 0.04824 0.04984 0.05503 Eigenvalues --- 0.05766 0.06303 0.06698 0.07085 0.07408 Eigenvalues --- 0.07758 0.08491 0.09333 0.11308 0.12802 Eigenvalues --- 0.15028 0.15722 0.15753 0.15900 0.15994 Eigenvalues --- 0.16000 0.16003 0.16010 0.16040 0.16158 Eigenvalues --- 0.16171 0.16226 0.18892 0.21765 0.22066 Eigenvalues --- 0.22675 0.22997 0.23262 0.23723 0.23809 Eigenvalues --- 0.23896 0.24001 0.24264 0.24844 0.24974 Eigenvalues --- 0.25100 0.25213 0.25769 0.25884 0.26292 Eigenvalues --- 0.27632 0.28406 0.32183 0.33245 0.34319 Eigenvalues --- 0.34492 0.34856 0.34977 0.35246 0.35333 Eigenvalues --- 0.35367 0.35385 0.35450 0.35538 0.35825 Eigenvalues --- 0.35872 0.35946 0.36301 0.37150 0.40008 Eigenvalues --- 0.40691 0.40792 0.41334 0.42035 0.42516 Eigenvalues --- 0.43238 0.44216 0.45008 0.45735 0.45969 Eigenvalues --- 0.46669 0.46735 0.46888 0.47678 0.48806 Eigenvalues --- 0.49399 0.50907 0.51787 0.52468 0.52624 Eigenvalues --- 0.53645 0.54087 0.54466 0.55921 0.57220 Eigenvalues --- 0.59960 0.65585 1.26790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.29359012D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42587 0.57413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 0.00000 3.34344 R2 3.17660 0.00000 -0.00000 0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49464 0.00000 -0.00000 0.00000 -0.00000 2.49464 R9 2.55208 -0.00000 -0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 -0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 0.00000 2.54315 R12 2.72192 -0.00000 -0.00000 0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 -0.00000 0.00000 2.53592 R14 2.52457 -0.00000 -0.00000 0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92586 0.00000 0.00000 -0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 -0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 0.00000 -0.00000 2.64216 R24 2.63740 0.00000 -0.00000 0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 -0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 -0.00000 0.00000 2.61840 R29 2.06044 0.00000 -0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 -0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 0.00000 3.13790 D60 -0.05413 0.00000 0.00000 -0.00000 0.00000 -0.05413 D61 0.05299 0.00000 0.00000 0.00000 0.00000 0.05299 D62 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13903 D63 -3.10806 0.00000 -0.00000 0.00000 0.00000 -3.10806 D64 0.08536 0.00000 -0.00000 0.00000 -0.00000 0.08536 D65 0.08471 -0.00000 -0.00000 0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 -0.00000 0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 -0.00000 0.00000 -0.03660 D68 3.05060 0.00000 0.00000 -0.00000 0.00000 3.05061 D69 3.06274 -0.00000 -0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 0.00000 -0.00001 0.00000 -0.00001 0.08284 D72 -3.11796 -0.00000 -0.00001 0.00000 -0.00001 -3.11796 D73 -3.06588 0.00000 -0.00000 0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 -0.00000 0.00000 -0.00000 0.01650 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.789001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200629 5.357081 7.722679 2 9 0 -0.350327 7.417676 1.470749 3 9 0 2.953037 10.149579 4.813953 4 8 0 2.730513 5.925538 5.047784 5 1 0 1.785862 5.732434 4.980418 6 7 0 5.157762 6.088617 1.631129 7 7 0 4.905915 8.150337 2.525104 8 7 0 4.746081 7.199312 3.470548 9 7 0 1.883078 7.727620 8.746274 10 7 0 -0.105865 9.147190 15.942162 11 6 0 5.151228 7.434029 1.443933 12 6 0 4.894558 5.980227 2.920179 13 6 0 4.414734 7.548951 4.827991 14 6 0 2.915055 7.316998 5.135231 15 6 0 2.014599 8.094479 4.123516 16 6 0 1.193859 7.391058 3.236688 17 6 0 0.433602 8.105360 2.323385 18 6 0 0.416635 9.500922 2.307411 19 6 0 1.256356 10.198352 3.160837 20 6 0 2.045561 9.486272 4.024506 21 6 0 2.563430 7.842089 6.471009 22 6 0 2.206545 7.121617 7.593470 23 6 0 1.769020 5.504592 9.340600 24 6 0 1.643030 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069453 6.427817 12.128645 27 6 0 0.715381 6.893327 13.384778 28 6 0 0.558098 8.269106 13.595890 29 6 0 0.758872 9.171606 12.542466 30 6 0 1.112190 8.695745 11.291215 31 6 0 0.191981 8.753359 14.890242 32 1 0 5.338803 7.900880 0.486268 33 1 0 4.803952 5.067563 3.491068 34 1 0 1.168696 6.308311 3.199115 35 1 0 -0.299761 9.996168 1.651403 36 1 0 2.577582 8.920123 6.596197 37 1 0 1.618271 4.621558 9.947180 38 1 0 1.190710 5.359527 11.987088 39 1 0 0.561439 6.197750 14.202222 40 1 0 0.636721 10.236136 12.709721 41 1 0 1.268887 9.385407 10.469549 42 1 0 4.668680 8.597137 4.970094 43 1 0 4.999622 6.932012 5.514442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059749 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440847 4.571781 0.966537 0.000000 6 N 6.810783 5.668436 5.610936 4.194243 4.765954 7 N 6.491196 5.410780 3.612414 4.005749 4.648608 8 N 5.287131 5.479074 3.704568 2.858792 3.632401 9 N 2.601545 7.616918 4.740659 4.200532 4.262851 10 N 9.340490 14.576446 11.584416 11.709464 11.636109 11 C 7.241712 5.501645 4.854204 4.595993 5.169898 12 C 5.541621 5.628137 4.973870 3.035257 3.737644 13 C 4.252737 5.830448 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525696 3.617749 2.362372 2.463963 2.523066 16 C 5.027400 2.346010 3.632066 2.790900 2.478325 17 C 6.310926 1.347013 4.090148 4.177293 3.810408 18 C 7.048346 2.372372 3.624479 5.064292 4.818844 19 C 6.718627 3.629048 2.369366 4.898025 4.851358 20 C 5.545335 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802819 2.867426 2.393043 2.697614 22 C 1.769270 6.641759 4.177501 2.861060 2.989122 23 C 1.680987 8.371743 6.593052 4.419268 4.366164 24 C 2.560208 8.510934 6.059648 4.890891 4.877311 25 C 3.989390 9.733950 7.067454 6.350243 6.312805 26 C 4.673176 10.797515 8.420457 7.290404 7.217614 27 C 6.051891 11.973085 9.437654 8.631502 8.551425 28 C 6.758137 12.188898 9.294855 9.125887 9.064683 29 C 6.313447 11.264524 8.093250 8.402058 8.370614 30 C 5.006579 10.010693 6.888924 7.019505 7.004371 31 C 8.181890 13.496701 10.540609 10.550577 10.481940 32 H 8.287622 5.793866 5.429308 5.613607 6.125596 33 H 4.976709 6.014259 5.568016 2.731050 3.430610 34 H 4.736280 2.554480 4.532870 2.450177 1.971184 35 H 8.039494 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197480 3.374687 3.660455 37 H 2.414237 9.140215 7.660981 5.190522 5.092235 38 H 4.382366 10.826087 8.803650 7.130589 7.041782 39 H 6.736331 12.822245 10.463092 9.411839 9.314366 40 H 7.149936 11.628950 8.228971 9.037173 9.019201 41 H 4.963955 9.352659 5.950301 6.595648 6.613777 42 H 4.915888 6.231130 2.319028 3.301511 4.064145 43 H 3.897573 6.723785 3.877104 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002199 6.929588 6.025710 0.000000 10 N 15.552052 14.357197 13.523194 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516785 12 C 1.320105 2.205808 1.345778 6.787177 14.304053 13 C 3.592297 2.430270 1.440379 4.668420 12.104338 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639157 12.053422 16 C 4.470649 3.855154 3.565071 5.562718 12.891949 17 C 5.183065 4.477086 4.553502 6.595239 13.669218 18 C 5.880432 4.693091 5.039286 6.837692 13.649344 19 C 5.869489 4.232942 4.611761 6.139577 12.896622 20 C 5.192120 3.494932 3.581880 5.041265 12.115038 21 C 5.764518 4.599175 3.765620 2.377565 9.926287 22 C 6.732480 5.833798 4.842909 1.341949 8.896676 23 C 8.441600 7.955568 6.796505 2.303928 7.769449 24 C 8.857445 8.011277 6.991071 1.335947 6.853958 25 C 10.280554 9.321499 8.355857 2.435663 5.383671 26 C 11.270633 10.483964 9.437978 3.713745 4.829004 27 C 12.590893 11.707825 10.706639 4.855438 3.506360 28 C 13.002575 11.894534 11.009370 5.056437 2.591693 29 C 12.161922 10.889835 10.103835 4.214262 3.508034 30 C 10.792639 9.567368 8.752561 2.829887 4.828951 31 C 14.407078 13.246941 12.392106 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574542 13.992120 34 H 4.291794 4.220682 3.696653 5.770247 13.117507 35 H 6.712223 5.591915 6.049150 7.761978 14.317268 36 H 6.271097 4.752631 4.175316 2.554845 9.726228 37 H 9.156252 8.851445 7.640338 3.340646 7.706738 38 H 11.113729 10.541371 9.410469 4.073096 5.627621 39 H 13.385458 12.611192 11.562145 5.818471 3.488823 40 H 12.664002 11.238461 10.558005 4.853347 3.490832 41 H 10.203424 8.824261 8.115165 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772334 11.978527 43 H 3.976989 3.229433 2.076833 4.559669 11.819914 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769914 2.560183 1.561687 0.000000 16 C 4.344719 3.973134 3.595999 2.563682 1.398169 17 C 4.845629 4.977197 4.736249 3.832180 2.395859 18 C 5.237749 5.729099 5.113543 4.359839 2.798179 19 C 5.075359 5.575573 4.446806 3.866744 2.434741 20 C 4.529484 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825362 5.510702 3.564631 2.565755 3.608862 23 C 8.804511 7.156607 5.616302 4.720524 5.829734 24 C 9.012892 7.592359 5.670559 4.786020 5.750354 25 C 10.377926 9.017944 6.991399 6.156783 7.027246 26 C 11.482004 9.981363 8.108476 7.287299 8.231230 27 C 12.749623 11.305180 9.345248 8.548280 9.428770 28 C 13.017844 11.747964 9.605640 8.834280 9.585289 29 C 12.061899 10.948845 8.689733 7.934471 8.579963 30 C 10.717963 9.578862 7.348143 6.561053 7.249261 31 C 14.392289 13.156249 10.978667 10.229296 10.939764 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495383 3.750666 3.837863 2.795669 2.181849 35 H 6.026681 6.687192 6.189189 5.445186 3.883816 36 H 5.947937 5.246377 2.895133 2.195067 2.666981 37 H 9.627927 7.871389 6.526556 5.665853 6.792151 38 H 11.451960 9.813898 8.151109 7.331644 8.366273 39 H 13.615010 12.087503 10.224962 9.434117 10.358069 40 H 12.455945 11.492479 9.144180 8.431197 8.955901 41 H 10.017095 9.040671 6.715363 5.953413 6.518797 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541184 4.669932 4.969508 4.268214 2.992808 22 C 4.481036 5.646669 6.066902 5.478813 4.284275 23 C 6.414616 7.601884 8.201546 7.777126 6.647640 24 C 6.526748 7.604447 7.972070 7.378923 6.293458 25 C 7.832315 8.819835 9.068338 8.414733 7.409754 26 C 8.944842 9.968027 10.311488 9.730027 8.716880 27 C 10.171548 11.131165 11.384062 10.758476 9.803440 28 C 10.415768 11.274382 11.356371 10.634843 9.762451 29 C 9.484570 10.279703 10.246069 9.450749 8.620338 30 C 8.159920 9.012825 9.046594 8.269321 7.368934 31 C 11.775607 12.585871 12.607020 11.865910 11.047042 32 H 5.000528 5.241928 5.486751 5.394263 5.087046 33 H 4.300710 5.449005 6.348565 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849475 4.837428 3.896306 2.686478 37 H 7.271929 8.465374 9.144299 8.791249 7.676333 38 H 8.983130 10.074719 10.556823 10.065846 9.009080 39 H 11.048388 12.031712 12.345787 11.764350 10.798283 40 H 9.906726 10.604595 10.430582 9.569042 8.830634 41 H 7.503155 8.288317 8.207325 7.353795 6.492455 42 H 4.066166 5.018247 5.097706 4.181060 2.926680 43 H 4.459004 5.692814 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726748 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165190 3.797340 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597216 7.805806 9.843004 10.006237 11.351955 33 H 4.647363 5.272131 6.604455 7.213967 8.658962 34 H 3.873377 4.587914 6.222877 6.566119 7.934743 35 H 6.005541 7.060650 9.142094 8.880156 9.914672 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202791 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872810 5.057083 4.651610 3.403793 40 H 6.954510 6.191979 5.917820 4.623419 3.405013 41 H 4.477276 3.778330 4.072516 2.667565 2.149516 42 H 2.693496 3.888621 6.088775 5.900614 7.096784 43 H 2.770973 3.487061 5.207092 5.385778 6.700967 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487681 13.739095 13.958973 12.959260 11.629400 33 H 9.508128 10.859803 11.418607 10.730035 9.361363 34 H 8.930880 10.212515 10.597664 9.780829 8.437127 35 H 11.152599 12.179090 12.099151 10.973416 9.829074 36 H 6.252521 7.325335 7.314223 6.223268 4.923507 37 H 2.884885 4.218202 5.267036 5.308202 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300917 9.451901 9.560797 8.541512 7.253614 43 H 7.710261 8.960938 9.317981 8.508400 7.182897 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837310 4.164441 0.000000 34 H 11.983934 5.223562 3.852244 0.000000 35 H 13.306136 6.127086 7.329626 4.260524 0.000000 36 H 8.631922 6.781919 5.425935 4.510730 5.821337 37 H 6.598481 10.682001 7.213103 6.970196 10.069022 38 H 4.576446 12.487354 9.237051 8.839069 11.425688 39 H 2.672267 14.623654 11.576056 11.020406 13.141260 40 H 2.674152 13.303225 11.360613 10.303515 11.100495 41 H 4.593663 10.882735 8.935304 7.895427 8.977382 42 H 10.884602 4.586778 3.829323 4.541474 6.136482 43 H 10.692818 5.131888 2.758350 4.519484 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607796 2.211025 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547825 6.333922 4.960889 4.306018 0.000000 41 H 4.114855 4.805122 4.303109 4.959284 2.478255 42 H 2.668562 7.062691 8.474467 10.385503 8.879462 43 H 3.314975 6.034973 7.673049 9.783361 9.040144 41 42 43 41 H 0.000000 42 H 6.513368 0.000000 43 H 6.670129 1.782829 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): 0.3167419 0.0585090 0.0553885 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 2805.6457928770 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000050 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2361. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2586 1220. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 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 0.000000217 0.000000066 0.000000216 2 9 -0.000001526 -0.000000483 0.000000729 3 9 -0.000000565 -0.000000180 -0.000000438 4 8 -0.000000516 -0.000000172 -0.000000011 5 1 -0.000000555 -0.000000174 0.000000277 6 7 -0.000001491 -0.000000473 -0.000000708 7 7 -0.000001233 -0.000000407 -0.000000826 8 7 -0.000000968 -0.000000311 -0.000000682 9 7 0.000000518 0.000000168 0.000000104 10 7 0.000002543 0.000000832 0.000000501 11 6 -0.000001536 -0.000000528 -0.000000826 12 6 -0.000001127 -0.000000378 -0.000000638 13 6 -0.000000586 -0.000000201 -0.000000640 14 6 -0.000000488 -0.000000167 -0.000000217 15 6 -0.000000773 -0.000000277 0.000000014 16 6 -0.000001044 -0.000000343 0.000000278 17 6 -0.000001289 -0.000000411 0.000000431 18 6 -0.000001289 -0.000000402 0.000000326 19 6 -0.000001058 -0.000000342 0.000000004 20 6 -0.000000814 -0.000000249 -0.000000156 21 6 -0.000000125 -0.000000030 -0.000000145 22 6 0.000000172 0.000000035 0.000000055 23 6 0.000000681 0.000000236 0.000000294 24 6 0.000000785 0.000000242 0.000000195 25 6 0.000001168 0.000000382 0.000000268 26 6 0.000001461 0.000000478 0.000000405 27 6 0.000001809 0.000000592 0.000000471 28 6 0.000001879 0.000000610 0.000000404 29 6 0.000001598 0.000000521 0.000000249 30 6 0.000001245 0.000000394 0.000000190 31 6 0.000002254 0.000000728 0.000000437 32 1 -0.000001807 -0.000000596 -0.000000916 33 1 -0.000000971 -0.000000323 -0.000000509 34 1 -0.000001047 -0.000000331 0.000000399 35 1 -0.000001467 -0.000000474 0.000000477 36 1 -0.000000083 -0.000000013 -0.000000237 37 1 0.000000849 0.000000295 0.000000412 38 1 0.000001416 0.000000470 0.000000477 39 1 0.000002042 0.000000670 0.000000575 40 1 0.000001645 0.000000537 0.000000191 41 1 0.000001013 0.000000327 0.000000093 42 1 -0.000000544 -0.000000180 -0.000000793 43 1 -0.000000394 -0.000000140 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002543 RMS 0.000000792 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 0.000000010 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 25 61 DE= -5.91D-12 DEPred=-1.79D-11 R= 3.30D-01 Trust test= 3.30D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00070 0.00263 0.00379 0.00517 0.00678 Eigenvalues --- 0.01146 0.01502 0.01551 0.01716 0.01798 Eigenvalues --- 0.01823 0.01840 0.01942 0.02070 0.02078 Eigenvalues --- 0.02087 0.02123 0.02138 0.02145 0.02180 Eigenvalues --- 0.02183 0.02187 0.02210 0.02217 0.02254 Eigenvalues --- 0.02360 0.02415 0.02434 0.02479 0.02508 Eigenvalues --- 0.02537 0.03666 0.04830 0.04986 0.05496 Eigenvalues --- 0.05676 0.06300 0.06692 0.07085 0.07404 Eigenvalues --- 0.07762 0.08491 0.09328 0.11271 0.12778 Eigenvalues --- 0.14930 0.15730 0.15740 0.15896 0.15990 Eigenvalues --- 0.15999 0.16003 0.16009 0.16041 0.16155 Eigenvalues --- 0.16171 0.16223 0.18859 0.21789 0.22067 Eigenvalues --- 0.22657 0.22994 0.23252 0.23727 0.23798 Eigenvalues --- 0.23892 0.24006 0.24258 0.24847 0.24970 Eigenvalues --- 0.25099 0.25216 0.25788 0.25898 0.26295 Eigenvalues --- 0.27633 0.28390 0.32181 0.33225 0.34316 Eigenvalues --- 0.34482 0.34838 0.34975 0.35244 0.35332 Eigenvalues --- 0.35367 0.35382 0.35450 0.35539 0.35820 Eigenvalues --- 0.35872 0.35944 0.36299 0.37131 0.39993 Eigenvalues --- 0.40719 0.40772 0.41324 0.42046 0.42517 Eigenvalues --- 0.43253 0.44191 0.45001 0.45725 0.45969 Eigenvalues --- 0.46668 0.46744 0.46887 0.47700 0.48765 Eigenvalues --- 0.49410 0.50846 0.51858 0.52473 0.52614 Eigenvalues --- 0.53634 0.54092 0.54469 0.55905 0.57219 Eigenvalues --- 0.59962 0.65597 1.26768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.13471748D-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: 0.73773 0.26227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 -0.00000 0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 -0.00000 0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 0.00000 -0.00000 0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 -0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 -0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 0.00000 2.72192 R13 2.53592 0.00000 -0.00000 0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 -0.00000 0.00000 2.19595 R16 2.04427 -0.00000 -0.00000 0.00000 -0.00000 2.04427 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 0.00000 -0.00000 2.92587 R19 2.05570 0.00000 -0.00000 0.00000 -0.00000 2.05570 R20 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 -0.00000 0.00000 2.95116 R22 2.79249 0.00000 -0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 -0.00000 0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 0.00000 0.00000 2.61840 R29 2.06044 -0.00000 -0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 -0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.736770D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200634 5.357081 7.722680 2 9 0 -0.350330 7.417669 1.470753 3 9 0 2.953033 10.149579 4.813952 4 8 0 2.730518 5.925537 5.047785 5 1 0 1.785867 5.732431 4.980419 6 7 0 5.157764 6.088621 1.631127 7 7 0 4.905913 8.150341 2.525102 8 7 0 4.746082 7.199315 3.470546 9 7 0 1.883080 7.727619 8.746274 10 7 0 -0.105867 9.147192 15.942161 11 6 0 5.151227 7.434034 1.443931 12 6 0 4.894561 5.980231 2.920178 13 6 0 4.414736 7.548954 4.827990 14 6 0 2.915057 7.316998 5.135231 15 6 0 2.014598 8.094477 4.123517 16 6 0 1.193859 7.391054 3.236691 17 6 0 0.433599 8.105355 2.323388 18 6 0 0.416630 9.500917 2.307413 19 6 0 1.256351 10.198349 3.160838 20 6 0 2.045558 9.486270 4.024506 21 6 0 2.563432 7.842089 6.471009 22 6 0 2.206547 7.121617 7.593471 23 6 0 1.769023 5.504591 9.340601 24 6 0 1.643031 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069437 6.427817 12.128641 27 6 0 0.715365 6.893326 13.384774 28 6 0 0.558097 8.269107 13.595890 29 6 0 0.758887 9.171607 12.542469 30 6 0 1.112205 8.695747 11.291219 31 6 0 0.191980 8.753360 14.890241 32 1 0 5.338800 7.900884 0.486267 33 1 0 4.803956 5.067566 3.491066 34 1 0 1.168697 6.308308 3.199118 35 1 0 -0.299768 9.996162 1.651406 36 1 0 2.577583 8.920123 6.596197 37 1 0 1.618276 4.621557 9.947181 38 1 0 1.190682 5.359525 11.987082 39 1 0 0.561410 6.197749 14.202215 40 1 0 0.636747 10.236139 12.709727 41 1 0 1.268914 9.385409 10.469555 42 1 0 4.668680 8.597140 4.970093 43 1 0 4.999625 6.932016 5.514440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059747 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951084 4.236357 0.000000 5 H 2.798734 4.440846 4.571781 0.966537 0.000000 6 N 6.810784 5.668437 5.610935 4.194243 4.765954 7 N 6.491197 5.410781 3.612413 4.005749 4.648608 8 N 5.287132 5.479075 3.704567 2.858792 3.632401 9 N 2.601545 7.616915 4.740659 4.200533 4.262850 10 N 9.340490 14.576442 11.584415 11.709465 11.636109 11 C 7.241713 5.501647 4.854202 4.595994 5.169898 12 C 5.541623 5.628138 4.973869 3.035257 3.737643 13 C 4.252738 5.830448 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525696 3.617749 2.362372 2.463963 2.523066 16 C 5.027399 2.346010 3.632066 2.790900 2.478324 17 C 6.310925 1.347013 4.090148 4.177293 3.810408 18 C 7.048344 2.372372 3.624479 5.064292 4.818844 19 C 6.718626 3.629048 2.369366 4.898026 4.851358 20 C 5.545335 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802818 2.867426 2.393043 2.697614 22 C 1.769270 6.641757 4.177501 2.861060 2.989122 23 C 1.680987 8.371740 6.593052 4.419268 4.366163 24 C 2.560208 8.510930 6.059648 4.890891 4.877310 25 C 3.989390 9.733946 7.067454 6.350243 6.312805 26 C 4.673176 10.797505 8.420458 7.290404 7.217611 27 C 6.051891 11.973075 9.437654 8.631502 8.551423 28 C 6.758137 12.188894 9.294854 9.125887 9.064683 29 C 6.313447 11.264526 8.093249 8.402058 8.370616 30 C 5.006579 10.010696 6.888923 7.019505 7.004374 31 C 8.181891 13.496697 10.540609 10.550578 10.481939 32 H 8.287623 5.793869 5.429307 5.613607 6.125596 33 H 4.976712 6.014259 5.568015 2.731050 3.430609 34 H 4.736279 2.554480 4.532870 2.450177 1.971184 35 H 8.039493 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197480 3.374687 3.660455 37 H 2.414237 9.140212 7.660981 5.190522 5.092234 38 H 4.382366 10.826072 8.803652 7.130589 7.041777 39 H 6.736331 12.822231 10.463093 9.411839 9.314362 40 H 7.149936 11.628956 8.228969 9.037174 9.019205 41 H 4.963955 9.352667 5.950299 6.595649 6.613781 42 H 4.915889 6.231131 2.319027 3.301511 4.064145 43 H 3.897576 6.723785 3.877104 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002199 6.929589 6.025711 0.000000 10 N 15.552053 14.357197 13.523195 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516785 12 C 1.320105 2.205808 1.345778 6.787178 14.304054 13 C 3.592297 2.430270 1.440379 4.668421 12.104338 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639156 12.053420 16 C 4.470649 3.855155 3.565072 5.562717 12.891946 17 C 5.183066 4.477087 4.553503 6.595237 13.669214 18 C 5.880432 4.693092 5.039286 6.837690 13.649340 19 C 5.869489 4.232943 4.611761 6.139576 12.896619 20 C 5.192120 3.494932 3.581880 5.041265 12.115036 21 C 5.764518 4.599175 3.765620 2.377565 9.926287 22 C 6.732481 5.833799 4.842910 1.341949 8.896676 23 C 8.441602 7.955569 6.796507 2.303928 7.769450 24 C 8.857447 8.011278 6.991072 1.335947 6.853958 25 C 10.280555 9.321500 8.355858 2.435663 5.383672 26 C 11.270637 10.483968 9.437983 3.713745 4.829004 27 C 12.590896 11.707828 10.706643 4.855438 3.506360 28 C 13.002576 11.894534 11.009371 5.056437 2.591693 29 C 12.161920 10.889832 10.103833 4.214262 3.508034 30 C 10.792637 9.567365 8.752558 2.829887 4.828951 31 C 14.407079 13.246941 12.392107 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955432 16.434182 33 H 2.151071 3.232179 2.132633 6.574543 13.992121 34 H 4.291796 4.220683 3.696654 5.770246 13.117504 35 H 6.712223 5.591916 6.049151 7.761976 14.317263 36 H 6.271097 4.752630 4.175315 2.554845 9.726228 37 H 9.156254 8.851447 7.640340 3.340646 7.706739 38 H 11.113736 10.541378 9.410477 4.073097 5.627620 39 H 13.385464 12.611197 11.562151 5.818471 3.488823 40 H 12.663999 11.238456 10.558001 4.853346 3.490832 41 H 10.203419 8.824255 8.115160 2.468838 5.647671 42 H 4.204827 2.496776 2.051474 4.772335 11.978528 43 H 3.976989 3.229433 2.076833 4.559671 11.819916 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548301 0.000000 15 C 4.177895 3.769913 2.560183 1.561687 0.000000 16 C 4.344720 3.973134 3.596000 2.563682 1.398169 17 C 4.845630 4.977197 4.736250 3.832180 2.395859 18 C 5.237749 5.729099 5.113543 4.359839 2.798179 19 C 5.075359 5.575572 4.446806 3.866745 2.434741 20 C 4.529483 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825363 5.510703 3.564631 2.565755 3.608862 23 C 8.804512 7.156609 5.616304 4.720524 5.829733 24 C 9.012893 7.592361 5.670561 4.786021 5.750353 25 C 10.377927 9.017946 6.991400 6.156783 7.027245 26 C 11.482007 9.981367 8.108481 7.287299 8.231227 27 C 12.749626 11.305184 9.345252 8.548280 9.428767 28 C 13.017845 11.747966 9.605641 8.834280 9.585288 29 C 12.061897 10.948843 8.689731 7.934470 8.579964 30 C 10.717961 9.578860 7.348140 6.561052 7.249261 31 C 14.392289 13.156250 10.978668 10.229296 10.939763 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495385 3.750667 3.837864 2.795669 2.181849 35 H 6.026682 6.687192 6.189189 5.445186 3.883816 36 H 5.947936 5.246377 2.895132 2.195067 2.666981 37 H 9.627929 7.871391 6.526557 5.665854 6.792150 38 H 11.451966 9.813906 8.151118 7.331646 8.366269 39 H 13.615015 12.087509 10.224968 9.434118 10.358065 40 H 12.455941 11.492476 9.144175 8.431195 8.955902 41 H 10.017090 9.040666 6.715357 5.953412 6.518800 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541183 4.669931 4.969507 4.268214 2.992808 22 C 4.481034 5.646668 6.066900 5.478812 4.284275 23 C 6.414614 7.601881 8.201544 7.777124 6.647639 24 C 6.526746 7.604445 7.972067 7.378921 6.293457 25 C 7.832313 8.819832 9.068335 8.414730 7.409752 26 C 8.944836 9.968019 10.311480 9.730022 8.716877 27 C 10.171543 11.131157 11.384054 10.758471 9.803437 28 C 10.415766 11.274378 11.356367 10.634840 9.762449 29 C 9.484570 10.279704 10.246070 9.450749 8.620338 30 C 8.159921 9.012827 9.046595 8.269321 7.368934 31 C 11.775605 12.585868 12.607016 11.865907 11.047040 32 H 5.000530 5.241929 5.486751 5.394262 5.087045 33 H 4.300710 5.449005 6.348564 6.246558 5.236245 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849475 4.837428 3.896306 2.686478 37 H 7.271927 8.465372 9.144296 8.791248 7.676332 38 H 8.983121 10.074707 10.556812 10.065838 9.009076 39 H 11.048380 12.031701 12.345777 11.764342 10.798279 40 H 9.906730 10.604600 10.430586 9.569044 8.830634 41 H 7.503160 8.288324 8.207332 7.353800 6.492457 42 H 4.066166 5.018248 5.097706 4.181060 2.926680 43 H 4.459004 5.692814 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548942 4.971855 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621183 5.691925 4.221625 32 H 6.597216 7.805806 9.843006 10.006238 11.351955 33 H 4.647363 5.272132 6.604458 7.213969 8.658964 34 H 3.873376 4.587913 6.222874 6.566116 7.934741 35 H 6.005541 7.060648 9.142090 8.880153 9.914668 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202792 4.841567 2.712819 2.746667 2.167436 39 H 8.153741 6.872810 5.057083 4.651610 3.403793 40 H 6.954508 6.191978 5.917820 4.623419 3.405013 41 H 4.477274 3.778329 4.072517 2.667565 2.149516 42 H 2.693496 3.888621 6.088777 5.900615 7.096785 43 H 2.770974 3.487062 5.207095 5.385781 6.700969 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487684 13.739098 13.958973 12.959257 11.629398 33 H 9.508133 10.859808 11.418609 10.730034 9.361362 34 H 8.930874 10.212509 10.597661 9.780830 8.437129 35 H 11.152590 12.179080 12.099146 10.973417 9.829076 36 H 6.252522 7.325335 7.314222 6.223267 4.923505 37 H 2.884886 4.218202 5.267037 5.308204 4.319903 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300923 9.451906 9.560798 8.541508 7.253610 43 H 7.710269 8.960945 9.317983 8.508397 7.182893 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837312 4.164441 0.000000 34 H 11.983931 5.223564 3.852244 0.000000 35 H 13.306131 6.127087 7.329625 4.260524 0.000000 36 H 8.631922 6.781918 5.425935 4.510730 5.821337 37 H 6.598482 10.682002 7.213105 6.970194 10.069019 38 H 4.576446 12.487359 9.237060 8.839060 11.425674 39 H 2.672267 14.623658 11.576062 11.020398 13.141247 40 H 2.674152 13.303221 11.360610 10.303519 11.100500 41 H 4.593662 10.882731 8.935300 7.895432 8.977390 42 H 10.884603 4.586778 3.829323 4.541474 6.136483 43 H 10.692820 5.131888 2.758351 4.519485 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607798 2.211025 0.000000 39 H 8.326331 4.659041 2.450596 0.000000 40 H 6.547823 6.333923 4.960889 4.306018 0.000000 41 H 4.114852 4.805123 4.303109 4.959284 2.478255 42 H 2.668561 7.062692 8.474477 10.385510 8.879455 43 H 3.314975 6.034975 7.673061 9.783371 9.040137 41 42 43 41 H 0.000000 42 H 6.513360 0.000000 43 H 6.670121 1.782829 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): 0.3167418 0.0585090 0.0553885 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 2805.6458056914 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2901. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2901 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1970. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2188 1842. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 4 cycles NFock= 4 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 0.000000210 0.000000038 0.000000226 2 9 -0.000001511 -0.000000473 0.000000742 3 9 -0.000000583 -0.000000194 -0.000000458 4 8 -0.000000511 -0.000000180 -0.000000012 5 1 -0.000000564 -0.000000164 0.000000275 6 7 -0.000001491 -0.000000477 -0.000000661 7 7 -0.000001226 -0.000000352 -0.000000864 8 7 -0.000000974 -0.000000350 -0.000000668 9 7 0.000000469 0.000000139 0.000000184 10 7 0.000002541 0.000000837 0.000000518 11 6 -0.000001540 -0.000000522 -0.000000827 12 6 -0.000001128 -0.000000414 -0.000000664 13 6 -0.000000586 -0.000000189 -0.000000617 14 6 -0.000000485 -0.000000240 -0.000000241 15 6 -0.000000746 -0.000000255 0.000000032 16 6 -0.000001085 -0.000000357 0.000000233 17 6 -0.000001305 -0.000000401 0.000000426 18 6 -0.000001283 -0.000000431 0.000000320 19 6 -0.000001056 -0.000000357 0.000000010 20 6 -0.000000794 -0.000000188 -0.000000130 21 6 -0.000000111 -0.000000028 -0.000000139 22 6 0.000000196 0.000000041 0.000000048 23 6 0.000000669 0.000000294 0.000000318 24 6 0.000000818 0.000000220 0.000000181 25 6 0.000001178 0.000000350 0.000000243 26 6 0.000001476 0.000000502 0.000000371 27 6 0.000001833 0.000000573 0.000000460 28 6 0.000001880 0.000000625 0.000000398 29 6 0.000001585 0.000000530 0.000000243 30 6 0.000001232 0.000000369 0.000000198 31 6 0.000002253 0.000000725 0.000000428 32 1 -0.000001807 -0.000000593 -0.000000917 33 1 -0.000000972 -0.000000312 -0.000000512 34 1 -0.000001043 -0.000000346 0.000000403 35 1 -0.000001467 -0.000000470 0.000000476 36 1 -0.000000088 0.000000014 -0.000000239 37 1 0.000000850 0.000000322 0.000000383 38 1 0.000001424 0.000000485 0.000000489 39 1 0.000002052 0.000000668 0.000000587 40 1 0.000001632 0.000000533 0.000000189 41 1 0.000000997 0.000000332 0.000000089 42 1 -0.000000541 -0.000000161 -0.000000795 43 1 -0.000000397 -0.000000143 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002541 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000019 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 25 62 DE= 1.91D-11 DEPred=-1.74D-12 R=-1.10D+01 Trust test=-1.10D+01 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00069 0.00240 0.00389 0.00519 0.00693 Eigenvalues --- 0.01148 0.01499 0.01552 0.01716 0.01797 Eigenvalues --- 0.01820 0.01841 0.01935 0.02067 0.02077 Eigenvalues --- 0.02086 0.02126 0.02139 0.02144 0.02180 Eigenvalues --- 0.02181 0.02188 0.02210 0.02217 0.02251 Eigenvalues --- 0.02359 0.02415 0.02435 0.02479 0.02508 Eigenvalues --- 0.02534 0.03663 0.04824 0.04986 0.05505 Eigenvalues --- 0.05737 0.06309 0.06696 0.07085 0.07405 Eigenvalues --- 0.07759 0.08491 0.09327 0.11295 0.12792 Eigenvalues --- 0.15003 0.15725 0.15749 0.15902 0.15994 Eigenvalues --- 0.16000 0.16003 0.16011 0.16043 0.16158 Eigenvalues --- 0.16180 0.16229 0.18895 0.21752 0.22067 Eigenvalues --- 0.22657 0.22994 0.23265 0.23732 0.23801 Eigenvalues --- 0.23899 0.24013 0.24266 0.24853 0.24970 Eigenvalues --- 0.25101 0.25213 0.25796 0.25902 0.26287 Eigenvalues --- 0.27633 0.28396 0.32169 0.33278 0.34316 Eigenvalues --- 0.34485 0.34832 0.34976 0.35245 0.35331 Eigenvalues --- 0.35367 0.35384 0.35450 0.35541 0.35818 Eigenvalues --- 0.35878 0.35949 0.36323 0.37138 0.40024 Eigenvalues --- 0.40665 0.40786 0.41324 0.42037 0.42518 Eigenvalues --- 0.43294 0.44263 0.44992 0.45736 0.45973 Eigenvalues --- 0.46671 0.46743 0.46895 0.47698 0.48804 Eigenvalues --- 0.49412 0.50885 0.51808 0.52475 0.52620 Eigenvalues --- 0.53640 0.54117 0.54490 0.55891 0.57232 Eigenvalues --- 0.59973 0.65640 1.26767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.52169214D-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= 6.90194849D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 -0.00000 0.00000 0.00001 0.00001 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 -0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 -0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 -0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 -0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00001 -0.00001 3.13744 D5 -2.86443 0.00000 0.00000 -0.00001 -0.00001 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76031 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 0.00000 0.00000 -0.00000 -0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00001 0.00001 -3.08020 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01490 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92507 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00001 -0.00001 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00001 -0.00001 2.00499 D42 -1.08076 0.00000 0.00000 -0.00001 -0.00001 -1.08077 D43 -2.17957 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 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D63 -3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06273 -0.00000 0.00000 0.00000 0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00001 -0.00001 0.08283 D72 -3.11796 0.00000 0.00000 -0.00001 -0.00001 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00000 -0.00000 0.01649 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 0.00001 0.00001 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09280 0.00000 0.00000 0.00006 0.00006 -3.09274 D80 0.04960 0.00000 0.00000 0.00006 0.00006 0.04966 D81 0.05908 0.00000 0.00000 0.00006 0.00006 0.05915 D82 -3.08170 0.00000 0.00000 0.00006 0.00006 -3.08164 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-6.215393D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200606 5.357084 7.722675 2 9 0 -0.350300 7.417699 1.470706 3 9 0 2.953032 10.149582 4.813958 4 8 0 2.730484 5.925542 5.047781 5 1 0 1.785831 5.732445 4.980413 6 7 0 5.157765 6.088599 1.631148 7 7 0 4.905924 8.150322 2.525118 8 7 0 4.746075 7.199300 3.470562 9 7 0 1.883063 7.727622 8.746274 10 7 0 -0.105835 9.147179 15.942178 11 6 0 5.151241 7.434012 1.443950 12 6 0 4.894549 5.980213 2.920196 13 6 0 4.414719 7.548943 4.828002 14 6 0 2.915035 7.317001 5.135229 15 6 0 2.014595 8.094488 4.123505 16 6 0 1.193864 7.391072 3.236665 17 6 0 0.433621 8.105379 2.323354 18 6 0 0.416661 9.500940 2.307380 19 6 0 1.256375 10.198365 3.160819 20 6 0 2.045565 9.486281 4.024497 21 6 0 2.563407 7.842093 6.471006 22 6 0 2.206523 7.121621 7.593468 23 6 0 1.769007 5.504594 9.340599 24 6 0 1.643021 6.851169 9.725541 25 6 0 1.270526 7.320971 11.068318 26 6 0 1.069515 6.427819 12.128661 27 6 0 0.715451 6.893325 13.384798 28 6 0 0.558113 8.269100 13.595900 29 6 0 0.758825 9.171598 12.542462 30 6 0 1.112136 8.695740 11.291209 31 6 0 0.192004 8.753350 14.890255 32 1 0 5.338828 7.900859 0.486287 33 1 0 4.803931 5.067550 3.491086 34 1 0 1.168697 6.308325 3.199091 35 1 0 -0.299723 9.996191 1.651362 36 1 0 2.577559 8.920127 6.596194 37 1 0 1.618257 4.621561 9.947178 38 1 0 1.190819 5.359532 11.987113 39 1 0 0.561558 6.197750 14.202253 40 1 0 0.636632 10.236125 12.709710 41 1 0 1.268786 9.385401 10.469532 42 1 0 4.668670 8.597128 4.970106 43 1 0 4.999597 6.932001 5.514458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059771 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785493 4.951083 4.236357 0.000000 5 H 2.798738 4.440853 4.571780 0.966537 0.000000 6 N 6.810771 5.668424 5.610945 4.194242 4.765958 7 N 6.491187 5.410768 3.612425 4.005748 4.648611 8 N 5.287119 5.479065 3.704576 2.858791 3.632404 9 N 2.601546 7.616945 4.740658 4.200532 4.262851 10 N 9.340489 14.576500 11.584419 11.709464 11.636112 11 C 7.241703 5.501631 4.854215 4.595993 5.169902 12 C 5.541607 5.628128 4.973877 3.035257 3.737647 13 C 4.252725 5.830443 2.983295 2.349550 3.199054 14 C 3.323636 4.909305 2.850996 1.406366 1.951894 15 C 4.525705 3.617749 2.362373 2.463963 2.523068 16 C 5.027416 2.346010 3.632067 2.790899 2.478331 17 C 6.310945 1.347013 4.090148 4.177293 3.810414 18 C 7.048363 2.372372 3.624479 5.064292 4.818848 19 C 6.718639 3.629048 2.369366 4.898025 4.851360 20 C 5.545342 4.067069 1.373577 3.767637 3.882335 21 C 2.805988 5.802827 2.867425 2.393043 2.697612 22 C 1.769271 6.641778 4.177500 2.861060 2.989122 23 C 1.680986 8.371776 6.593050 4.419267 4.366167 24 C 2.560208 8.510968 6.059647 4.890890 4.877313 25 C 3.989390 9.733991 7.067454 6.350242 6.312808 26 C 4.673174 10.797580 8.420454 7.290402 7.217625 27 C 6.051889 11.973152 9.437652 8.631501 8.551435 28 C 6.758135 12.188947 9.294857 9.125886 9.064686 29 C 6.313446 11.264551 8.093256 8.402057 8.370610 30 C 5.006578 10.010713 6.888929 7.019504 7.004365 31 C 8.181889 13.496753 10.540612 10.550577 10.481943 32 H 8.287613 5.793851 5.429320 5.613606 6.125600 33 H 4.976693 6.014252 5.568022 2.731050 3.430613 34 H 4.736296 2.554481 4.532869 2.450175 1.971193 35 H 8.039515 2.585308 4.539378 6.106390 5.797556 36 H 3.755839 6.090999 2.197478 3.374687 3.660451 37 H 2.414237 9.140251 7.660979 5.190521 5.092239 38 H 4.382364 10.826168 8.803643 7.130586 7.041800 39 H 6.736329 12.822326 10.463089 9.411838 9.314381 40 H 7.149935 11.628962 8.228980 9.037173 9.019192 41 H 4.963955 9.352655 5.950309 6.595648 6.613763 42 H 4.915878 6.231125 2.319032 3.301511 4.064146 43 H 3.897554 6.723781 3.877107 2.525792 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002193 6.929585 6.025704 0.000000 10 N 15.552041 14.357192 13.523183 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005694 15.516778 12 C 1.320104 2.205808 1.345778 6.787170 14.304039 13 C 3.592297 2.430270 1.440379 4.668412 12.104325 14 C 4.337902 3.386849 2.477434 3.777992 11.369492 15 C 4.484969 3.304200 2.947657 4.639169 12.053440 16 C 4.470641 3.855146 3.565065 5.562738 12.891981 17 C 5.183057 4.477077 4.553496 6.595263 13.669262 18 C 5.880427 4.693086 5.039282 6.837715 13.649391 19 C 5.869490 4.232943 4.611761 6.139595 12.896657 20 C 5.192124 3.494936 3.581882 5.041276 12.115058 21 C 5.764517 4.599176 3.765619 2.377565 9.926288 22 C 6.732475 5.833795 4.842903 1.341949 8.896676 23 C 8.441586 7.955558 6.796491 2.303928 7.769447 24 C 8.857434 8.011269 6.991059 1.335947 6.853957 25 C 10.280542 9.321492 8.355845 2.435663 5.383671 26 C 11.270610 10.483944 9.437953 3.713743 4.829004 27 C 12.590870 11.707807 10.706616 4.855437 3.506360 28 C 13.002564 11.894527 11.009358 5.056437 2.591693 29 C 12.161921 10.889840 10.103836 4.214264 3.508034 30 C 10.792640 9.567374 8.752563 2.829889 4.828951 31 C 14.407067 13.246935 12.392095 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955430 16.434179 33 H 2.151071 3.232179 2.132633 6.574531 13.992100 34 H 4.291782 4.220670 3.696642 5.770266 13.117537 35 H 6.712217 5.591908 6.049145 7.762006 14.317327 36 H 6.271100 4.752635 4.175319 2.554846 9.726231 37 H 9.156237 8.851434 7.640324 3.340645 7.706733 38 H 11.113695 10.541341 9.410432 4.073093 5.627621 39 H 13.385429 12.611167 11.562114 5.818470 3.488823 40 H 12.664010 11.238476 10.558015 4.853349 3.490832 41 H 10.203435 8.824279 8.115181 2.468842 5.647671 42 H 4.204827 2.496776 2.051474 4.772326 11.978515 43 H 3.976989 3.229433 2.076833 4.559653 11.819890 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317390 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560182 1.561687 0.000000 16 C 4.344711 3.973128 3.595995 2.563681 1.398169 17 C 4.845620 4.977191 4.736246 3.832179 2.395859 18 C 5.237744 5.729096 5.113540 4.359839 2.798180 19 C 5.075360 5.575573 4.446805 3.866744 2.434741 20 C 4.529488 4.650667 3.164141 2.587562 1.395654 21 C 5.668749 4.637787 2.492540 1.477722 2.423976 22 C 6.825359 5.510695 3.564623 2.565755 3.608871 23 C 8.804500 7.156591 5.616288 4.720522 5.829746 24 C 9.012884 7.592346 5.670546 4.786020 5.750367 25 C 10.377919 9.017930 6.991386 6.156783 7.027261 26 C 11.481984 9.981336 8.108449 7.287296 8.231251 27 C 12.749605 11.305154 9.345222 8.548278 9.428792 28 C 13.017837 11.747950 9.605627 8.834281 9.585307 29 C 12.061903 10.948842 8.689734 7.934474 8.579975 30 C 10.717968 9.578861 7.348146 6.561056 7.249270 31 C 14.392282 13.156235 10.978654 10.229297 10.939783 32 H 1.081783 3.132121 4.452899 5.275256 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164457 34 H 4.495370 3.750655 3.837857 2.795667 2.181848 35 H 6.026674 6.687187 6.189186 5.445186 3.883816 36 H 5.947941 5.246379 2.895135 2.195067 2.666983 37 H 9.627915 7.871372 6.526541 5.665853 6.792163 38 H 11.451930 9.813860 8.151069 7.331638 8.366297 39 H 13.614986 12.087470 10.224929 9.434113 10.358093 40 H 12.455958 11.492485 9.144190 8.431202 8.955909 41 H 10.017111 9.040682 6.715380 5.953419 6.518800 42 H 3.744261 3.331875 1.087831 2.177436 2.830812 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394990 2.720136 2.366862 1.369608 0.000000 21 C 3.541190 4.669939 4.969514 4.268219 2.992811 22 C 4.481050 5.646686 6.066918 5.478825 4.284282 23 C 6.414639 7.601912 8.201572 7.777144 6.647650 24 C 6.526771 7.604477 7.972099 7.378943 6.293470 25 C 7.832342 8.819870 9.068373 8.414758 7.409768 26 C 8.944882 9.968080 10.311540 9.730064 8.716899 27 C 10.171589 11.131219 11.384117 10.758515 9.803461 28 C 10.415798 11.274422 11.356414 10.634875 9.762469 29 C 9.484587 10.279726 10.246095 9.450769 8.620351 30 C 8.159933 9.012843 9.046613 8.269337 7.368944 31 C 11.775639 12.585914 12.607066 11.865944 11.047061 32 H 5.000519 5.241918 5.486745 5.394264 5.087050 33 H 4.300705 5.449001 6.348562 6.246559 5.236248 34 H 1.083690 2.129942 3.399044 3.891216 3.398469 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941961 4.849479 4.837432 3.896309 2.686479 37 H 7.271952 8.465403 9.144326 8.791268 7.676343 38 H 8.983178 10.074784 10.556885 10.065887 9.009101 39 H 11.048436 12.031777 12.345852 11.764394 10.798307 40 H 9.906736 10.604607 10.430597 9.569056 8.830644 41 H 7.503154 8.288316 8.207326 7.353799 6.492460 42 H 4.066161 5.018242 5.097702 4.181058 2.926679 43 H 4.459001 5.692811 6.155331 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020045 4.726746 3.019093 2.506615 1.400876 27 C 7.219115 5.984556 4.403873 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471992 5.548944 4.971852 3.755161 2.420694 30 C 5.105806 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621181 5.691925 4.221625 32 H 6.597218 7.805803 9.842995 10.006231 11.351949 33 H 4.647361 5.272122 6.604436 7.213951 8.658944 34 H 3.873382 4.587928 6.222899 6.566141 7.934769 35 H 6.005549 7.060669 9.142125 8.880191 9.914714 36 H 1.085371 2.089700 4.455488 3.866104 4.926006 37 H 4.832071 3.483721 1.081856 2.240734 2.943584 38 H 6.202785 4.841563 2.712818 2.746666 2.167436 39 H 8.153738 6.872808 5.057082 4.651609 3.403793 40 H 6.954515 6.191981 5.917818 4.623419 3.405013 41 H 4.477282 3.778332 4.072514 2.667565 2.149516 42 H 2.693495 3.888614 6.088762 5.900601 7.096771 43 H 2.770970 3.487047 5.207068 5.385755 6.700943 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487664 13.739080 13.958968 12.959266 11.629407 33 H 9.508097 10.859773 11.418588 10.730028 9.361359 34 H 8.930920 10.212555 10.597692 9.780844 8.437139 35 H 11.152663 12.179157 12.099203 10.973447 9.829098 36 H 6.252519 7.325334 7.314225 6.223274 4.923513 37 H 2.884884 4.218199 5.267031 5.308197 4.319898 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300888 9.451874 9.560785 8.541516 7.253620 43 H 7.710216 8.960895 9.317956 8.508395 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319622 0.000000 33 H 12.837291 4.164441 0.000000 34 H 11.983963 5.223549 3.852234 0.000000 35 H 13.306192 6.127077 7.329622 4.260525 0.000000 36 H 8.631925 6.781923 5.425936 4.510732 5.821342 37 H 6.598476 10.681990 7.213082 6.970219 10.069055 38 H 4.576446 12.487327 9.237008 8.839119 11.425763 39 H 2.672267 14.623632 11.576018 11.020454 13.141340 40 H 2.674152 13.303240 11.360615 10.303522 11.100513 41 H 4.593663 10.882752 8.935312 7.895424 8.977383 42 H 10.884590 4.586778 3.829323 4.541467 6.136478 43 H 10.692793 5.131888 2.758351 4.519479 7.238478 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607790 2.211027 0.000000 39 H 8.326328 4.659039 2.450596 0.000000 40 H 6.547834 6.333916 4.960889 4.306018 0.000000 41 H 4.114865 4.805118 4.303109 4.959284 2.478255 42 H 2.668565 7.062677 8.474424 10.385467 8.879478 43 H 3.314976 6.034948 7.672986 9.783307 9.040152 41 42 43 41 H 0.000000 42 H 6.513392 0.000000 43 H 6.670148 1.782829 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): 0.3167427 0.0585090 0.0553884 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 2805.6454192356 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000061 0.000035 -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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3314 1803. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2522 1379. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000238 0.000000110 0.000000174 2 9 -0.000001544 -0.000000498 0.000000696 3 9 -0.000000621 -0.000000234 -0.000000482 4 8 -0.000000537 -0.000000124 -0.000000015 5 1 -0.000000549 -0.000000184 0.000000267 6 7 -0.000001458 -0.000000494 -0.000000738 7 7 -0.000001235 -0.000000416 -0.000000809 8 7 -0.000000946 -0.000000324 -0.000000722 9 7 0.000000568 0.000000182 -0.000000037 10 7 0.000002554 0.000000822 0.000000479 11 6 -0.000001558 -0.000000509 -0.000000818 12 6 -0.000001165 -0.000000345 -0.000000582 13 6 -0.000000613 -0.000000195 -0.000000605 14 6 -0.000000477 -0.000000205 -0.000000161 15 6 -0.000000799 -0.000000227 0.000000023 16 6 -0.000000995 -0.000000316 0.000000333 17 6 -0.000001272 -0.000000409 0.000000459 18 6 -0.000001290 -0.000000434 0.000000318 19 6 -0.000001044 -0.000000278 0.000000018 20 6 -0.000000758 -0.000000307 -0.000000117 21 6 -0.000000135 0.000000007 -0.000000157 22 6 0.000000154 0.000000067 0.000000012 23 6 0.000000711 0.000000179 0.000000263 24 6 0.000000785 0.000000278 0.000000273 25 6 0.000001149 0.000000404 0.000000274 26 6 0.000001459 0.000000484 0.000000445 27 6 0.000001805 0.000000604 0.000000474 28 6 0.000001890 0.000000606 0.000000379 29 6 0.000001598 0.000000504 0.000000265 30 6 0.000001227 0.000000413 0.000000198 31 6 0.000002239 0.000000739 0.000000471 32 1 -0.000001803 -0.000000595 -0.000000929 33 1 -0.000000970 -0.000000323 -0.000000518 34 1 -0.000001059 -0.000000334 0.000000385 35 1 -0.000001483 -0.000000460 0.000000475 36 1 -0.000000071 -0.000000067 -0.000000226 37 1 0.000000828 0.000000231 0.000000438 38 1 0.000001398 0.000000457 0.000000493 39 1 0.000002042 0.000000667 0.000000573 40 1 0.000001648 0.000000530 0.000000187 41 1 0.000001016 0.000000330 0.000000093 42 1 -0.000000543 -0.000000199 -0.000000803 43 1 -0.000000383 -0.000000133 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002554 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000022 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 25 63 DE= 5.00D-12 DEPred=-6.22D-12 R=-8.05D-01 Trust test=-8.05D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00072 0.00255 0.00380 0.00517 0.00677 Eigenvalues --- 0.01147 0.01502 0.01553 0.01716 0.01798 Eigenvalues --- 0.01821 0.01840 0.01939 0.02069 0.02077 Eigenvalues --- 0.02087 0.02125 0.02139 0.02145 0.02180 Eigenvalues --- 0.02182 0.02188 0.02210 0.02217 0.02254 Eigenvalues --- 0.02362 0.02417 0.02439 0.02479 0.02508 Eigenvalues --- 0.02537 0.03671 0.04828 0.04987 0.05500 Eigenvalues --- 0.05656 0.06303 0.06692 0.07088 0.07404 Eigenvalues --- 0.07760 0.08491 0.09326 0.11262 0.12782 Eigenvalues --- 0.14956 0.15729 0.15737 0.15893 0.15992 Eigenvalues --- 0.16000 0.16003 0.16010 0.16045 0.16158 Eigenvalues --- 0.16178 0.16228 0.18874 0.21787 0.22067 Eigenvalues --- 0.22645 0.22993 0.23256 0.23731 0.23795 Eigenvalues --- 0.23895 0.24016 0.24264 0.24855 0.24969 Eigenvalues --- 0.25102 0.25215 0.25809 0.25920 0.26297 Eigenvalues --- 0.27635 0.28392 0.32169 0.33226 0.34315 Eigenvalues --- 0.34481 0.34833 0.34977 0.35244 0.35334 Eigenvalues --- 0.35367 0.35383 0.35450 0.35540 0.35821 Eigenvalues --- 0.35876 0.35946 0.36301 0.37123 0.40008 Eigenvalues --- 0.40712 0.40814 0.41334 0.42048 0.42520 Eigenvalues --- 0.43269 0.44189 0.44983 0.45725 0.45969 Eigenvalues --- 0.46673 0.46746 0.46896 0.47718 0.48781 Eigenvalues --- 0.49425 0.50842 0.51839 0.52471 0.52656 Eigenvalues --- 0.53637 0.54078 0.54468 0.55877 0.57224 Eigenvalues --- 0.59963 0.65600 1.26757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-6.54279530D-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= 7.16972061D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 -0.00001 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2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86444 0.00000 0.00000 0.00001 0.00001 -2.86443 D6 -0.76031 0.00000 0.00000 0.00001 0.00001 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08020 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0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08283 -0.00000 0.00000 0.00001 0.00001 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00001 0.00001 0.01650 D75 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00001 -0.00001 -0.00019 D79 -3.09274 -0.00000 0.00000 -0.00006 -0.00006 -3.09280 D80 0.04966 -0.00000 0.00000 -0.00006 -0.00006 0.04960 D81 0.05915 -0.00000 0.00000 -0.00006 -0.00006 0.05908 D82 -3.08164 -0.00000 0.00000 -0.00006 -0.00006 -3.08170 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13514 -0.00000 0.00000 -0.00001 -0.00001 -3.13515 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00001 0.00001 3.13671 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-7.246680D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200637 5.357081 7.722680 2 9 0 -0.350335 7.417670 1.470761 3 9 0 2.953037 10.149578 4.813952 4 8 0 2.730521 5.925537 5.047785 5 1 0 1.785871 5.732431 4.980419 6 7 0 5.157761 6.088620 1.631124 7 7 0 4.905913 8.150340 2.525099 8 7 0 4.746082 7.199315 3.470544 9 7 0 1.883083 7.727619 8.746275 10 7 0 -0.105873 9.147193 15.942158 11 6 0 5.151225 7.434033 1.443928 12 6 0 4.894559 5.980230 2.920175 13 6 0 4.414739 7.548954 4.827988 14 6 0 2.915061 7.316998 5.135232 15 6 0 2.014600 8.094477 4.123519 16 6 0 1.193858 7.391054 3.236695 17 6 0 0.433596 8.105356 2.323394 18 6 0 0.416627 9.500917 2.307419 19 6 0 1.256351 10.198349 3.160842 20 6 0 2.045560 9.486270 4.024508 21 6 0 2.563437 7.842089 6.471009 22 6 0 2.206551 7.121617 7.593471 23 6 0 1.769026 5.504591 9.340601 24 6 0 1.643033 6.851166 9.725541 25 6 0 1.270526 7.320971 11.068314 26 6 0 1.069436 6.427817 12.128640 27 6 0 0.715362 6.893327 13.384772 28 6 0 0.558094 8.269107 13.595888 29 6 0 0.758884 9.171608 12.542467 30 6 0 1.112205 8.695746 11.291217 31 6 0 0.191975 8.753361 14.890238 32 1 0 5.338798 7.900884 0.486263 33 1 0 4.803954 5.067566 3.491063 34 1 0 1.168695 6.308308 3.199122 35 1 0 -0.299772 9.996162 1.651414 36 1 0 2.577588 8.920122 6.596197 37 1 0 1.618278 4.621557 9.947180 38 1 0 1.190680 5.359525 11.987082 39 1 0 0.561406 6.197749 14.202214 40 1 0 0.636745 10.236139 12.709724 41 1 0 1.268915 9.385409 10.469554 42 1 0 4.668683 8.597140 4.970090 43 1 0 4.999630 6.932016 5.514437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059743 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798734 4.440845 4.571781 0.966537 0.000000 6 N 6.810785 5.668439 5.610934 4.194242 4.765952 7 N 6.491199 5.410784 3.612413 4.005749 4.648607 8 N 5.287134 5.479076 3.704566 2.858791 3.632399 9 N 2.601545 7.616910 4.740659 4.200533 4.262851 10 N 9.340490 14.576431 11.584415 11.709465 11.636108 11 C 7.241714 5.501650 4.854202 4.595994 5.169897 12 C 5.541623 5.628138 4.973868 3.035256 3.737640 13 C 4.252740 5.830449 2.983289 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525694 3.617749 2.362372 2.463963 2.523065 16 C 5.027396 2.346010 3.632066 2.790900 2.478323 17 C 6.310922 1.347013 4.090148 4.177294 3.810407 18 C 7.048342 2.372372 3.624478 5.064292 4.818843 19 C 6.718625 3.629049 2.369366 4.898026 4.851358 20 C 5.545334 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802817 2.867426 2.393043 2.697615 22 C 1.769270 6.641754 4.177501 2.861061 2.989122 23 C 1.680987 8.371734 6.593052 4.419268 4.366163 24 C 2.560208 8.510924 6.059648 4.890891 4.877310 25 C 3.989391 9.733939 7.067453 6.350243 6.312805 26 C 4.673176 10.797497 8.420458 7.290404 7.217611 27 C 6.051891 11.973066 9.437654 8.631503 8.551422 28 C 6.758137 12.188884 9.294854 9.125887 9.064682 29 C 6.313447 11.264517 8.093248 8.402058 8.370616 30 C 5.006579 10.010688 6.888922 7.019505 7.004373 31 C 8.181891 13.496686 10.540608 10.550578 10.481939 32 H 8.287624 5.793873 5.429307 5.613607 6.125595 33 H 4.976711 6.014258 5.568014 2.731047 3.430605 34 H 4.736276 2.554480 4.532870 2.450177 1.971182 35 H 8.039489 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090993 2.197480 3.374687 3.660456 37 H 2.414237 9.140206 7.660981 5.190522 5.092234 38 H 4.382367 10.826065 8.803652 7.130590 7.041778 39 H 6.736332 12.822222 10.463093 9.411840 9.314362 40 H 7.149936 11.628946 8.228968 9.037173 9.019204 41 H 4.963955 9.352659 5.950298 6.595649 6.613780 42 H 4.915891 6.231131 2.319026 3.301511 4.064145 43 H 3.897579 6.723786 3.877102 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002200 6.929590 6.025712 0.000000 10 N 15.552055 14.357200 13.523197 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787179 14.304056 13 C 3.592297 2.430270 1.440379 4.668423 12.104341 14 C 4.337901 3.386849 2.477433 3.777992 11.369491 15 C 4.484970 3.304203 2.947658 4.639154 12.053416 16 C 4.470651 3.855157 3.565073 5.562713 12.891940 17 C 5.183068 4.477089 4.553504 6.595232 13.669205 18 C 5.880433 4.693094 5.039287 6.837685 13.649330 19 C 5.869490 4.232944 4.611761 6.139573 12.896612 20 C 5.192120 3.494933 3.581879 5.041263 12.115032 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732482 5.833800 4.842911 1.341949 8.896676 23 C 8.441603 7.955571 6.796508 2.303928 7.769450 24 C 8.857448 8.011279 6.991074 1.335947 6.853958 25 C 10.280556 9.321502 8.355860 2.435663 5.383672 26 C 11.270639 10.483971 9.437986 3.713745 4.829004 27 C 12.590898 11.707831 10.706646 4.855438 3.506360 28 C 13.002578 11.894536 11.009373 5.056437 2.591693 29 C 12.161921 10.889834 10.103835 4.214262 3.508034 30 C 10.792638 9.567367 8.752560 2.829886 4.828951 31 C 14.407081 13.246943 12.392109 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574543 13.992123 34 H 4.291798 4.220686 3.696655 5.770242 13.117498 35 H 6.712225 5.591918 6.049151 7.761971 14.317252 36 H 6.271097 4.752631 4.175315 2.554846 9.726228 37 H 9.156255 8.851448 7.640341 3.340646 7.706740 38 H 11.113738 10.541381 9.410480 4.073097 5.627620 39 H 13.385466 12.611200 11.562154 5.818471 3.488823 40 H 12.664000 11.238458 10.558002 4.853346 3.490832 41 H 10.203420 8.824257 8.115161 2.468838 5.647671 42 H 4.204826 2.496775 2.051474 4.772338 11.978532 43 H 3.976989 3.229433 2.076833 4.559674 11.819921 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317390 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344723 3.973134 3.596000 2.563682 1.398170 17 C 4.845633 4.977197 4.736250 3.832180 2.395859 18 C 5.237752 5.729099 5.113543 4.359839 2.798179 19 C 5.075361 5.575572 4.446805 3.866745 2.434741 20 C 4.529484 4.650662 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423971 22 C 6.825364 5.510703 3.564633 2.565755 3.608860 23 C 8.804514 7.156610 5.616306 4.720524 5.829731 24 C 9.012894 7.592362 5.670563 4.786021 5.750351 25 C 10.377929 9.017947 6.991403 6.156783 7.027242 26 C 11.482010 9.981370 8.108485 7.287300 8.231224 27 C 12.749628 11.305187 9.345255 8.548280 9.428764 28 C 13.017847 11.747967 9.605644 8.834280 9.585284 29 C 12.061898 10.948845 8.689733 7.934470 8.579960 30 C 10.717962 9.578862 7.348143 6.561052 7.249258 31 C 14.392291 13.156252 10.978671 10.229296 10.939759 32 H 1.081783 3.132121 4.452899 5.275257 4.931268 33 H 3.148258 1.080315 2.845372 3.366177 4.164455 34 H 4.495388 3.750668 3.837864 2.795669 2.181849 35 H 6.026685 6.687192 6.189189 5.445186 3.883816 36 H 5.947937 5.246376 2.895132 2.195067 2.666980 37 H 9.627930 7.871392 6.526559 5.665853 6.792148 38 H 11.451969 9.813909 8.151121 7.331646 8.366267 39 H 13.615018 12.087512 10.224972 9.434118 10.358062 40 H 12.455942 11.492477 9.144177 8.431195 8.955899 41 H 10.017091 9.040667 6.715358 5.953412 6.518796 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541182 4.669929 4.969506 4.268213 2.992807 22 C 4.481031 5.646664 6.066897 5.478810 4.284273 23 C 6.414610 7.601877 8.201539 7.777121 6.647637 24 C 6.526742 7.604439 7.972062 7.378917 6.293455 25 C 7.832308 8.819826 9.068328 8.414726 7.409750 26 C 8.944831 9.968012 10.311473 9.730018 8.716875 27 C 10.171537 11.131149 11.384047 10.758466 9.803434 28 C 10.415760 11.274370 11.356359 10.634834 9.762445 29 C 9.484564 10.279696 10.246062 9.450743 8.620334 30 C 8.159915 9.012820 9.046588 8.269316 7.368931 31 C 11.775598 12.585859 12.607007 11.865901 11.047036 32 H 5.000533 5.241933 5.486755 5.394265 5.087047 33 H 4.300708 5.449004 6.348563 6.246556 5.236243 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896305 2.686477 37 H 7.271923 8.465366 9.144291 8.791244 7.676330 38 H 8.983117 10.074702 10.556806 10.065835 9.009074 39 H 11.048375 12.031694 12.345769 11.764337 10.798276 40 H 9.906723 10.604591 10.430578 9.569038 8.830631 41 H 7.503155 8.288317 8.207324 7.353794 6.492454 42 H 4.066166 5.018247 5.097705 4.181059 2.926679 43 H 4.459005 5.692815 6.155333 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548942 4.971855 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805807 9.843007 10.006240 11.351957 33 H 4.647362 5.272132 6.604458 7.213970 8.658965 34 H 3.873375 4.587910 6.222870 6.566112 7.934736 35 H 6.005539 7.060645 9.142085 8.880147 9.914660 36 H 1.085371 2.089700 4.455489 3.866105 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202793 4.841567 2.712819 2.746668 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954508 6.191978 5.917820 4.623419 3.405013 41 H 4.477274 3.778329 4.072516 2.667565 2.149516 42 H 2.693496 3.888623 6.088780 5.900618 7.096789 43 H 2.770974 3.487065 5.207099 5.385785 6.700974 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487687 13.739100 13.958975 12.959259 11.629399 33 H 9.508135 10.859810 11.418611 10.730035 9.361362 34 H 8.930869 10.212503 10.597655 9.780824 8.437124 35 H 11.152582 12.179071 12.099136 10.973407 9.829067 36 H 6.252522 7.325335 7.314222 6.223267 4.923505 37 H 2.884886 4.218203 5.267037 5.308204 4.319903 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300927 9.451910 9.560802 8.541512 7.253614 43 H 7.710274 8.960950 9.317988 8.508401 7.182897 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837314 4.164441 0.000000 34 H 11.983925 5.223568 3.852243 0.000000 35 H 13.306120 6.127091 7.329624 4.260524 0.000000 36 H 8.631922 6.781919 5.425933 4.510729 5.821335 37 H 6.598482 10.682004 7.213106 6.970189 10.069013 38 H 4.576446 12.487362 9.237062 8.839055 11.425667 39 H 2.672267 14.623661 11.576065 11.020392 13.141238 40 H 2.674152 13.303222 11.360611 10.303513 11.100490 41 H 4.593662 10.882732 8.935300 7.895427 8.977382 42 H 10.884607 4.586778 3.829323 4.541475 6.136482 43 H 10.692824 5.131887 2.758352 4.519486 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607799 2.211026 0.000000 39 H 8.326332 4.659042 2.450595 0.000000 40 H 6.547823 6.333923 4.960889 4.306018 0.000000 41 H 4.114852 4.805123 4.303109 4.959284 2.478254 42 H 2.668561 7.062695 8.474481 10.385515 8.879458 43 H 3.314975 6.034979 7.673067 9.783376 9.040141 41 42 43 41 H 0.000000 42 H 6.513362 0.000000 43 H 6.670124 1.782829 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): 0.3167417 0.0585091 0.0553886 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 2805.6458868106 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1003. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2843 1374. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2506 1725. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000224 0.000000082 0.000000179 2 9 -0.000001541 -0.000000483 0.000000716 3 9 -0.000000572 -0.000000176 -0.000000464 4 8 -0.000000488 -0.000000165 0.000000014 5 1 -0.000000583 -0.000000179 0.000000286 6 7 -0.000001559 -0.000000521 -0.000000758 7 7 -0.000001179 -0.000000469 -0.000000756 8 7 -0.000001049 -0.000000290 -0.000000736 9 7 0.000000503 0.000000182 0.000000063 10 7 0.000002554 0.000000818 0.000000471 11 6 -0.000001536 -0.000000474 -0.000000823 12 6 -0.000001009 -0.000000317 -0.000000536 13 6 -0.000000562 -0.000000214 -0.000000653 14 6 -0.000000579 -0.000000083 -0.000000200 15 6 -0.000000784 -0.000000292 -0.000000040 16 6 -0.000001026 -0.000000314 0.000000310 17 6 -0.000001275 -0.000000396 0.000000465 18 6 -0.000001306 -0.000000456 0.000000273 19 6 -0.000001050 -0.000000308 0.000000013 20 6 -0.000000807 -0.000000299 -0.000000097 21 6 -0.000000112 -0.000000085 -0.000000102 22 6 0.000000227 0.000000075 0.000000016 23 6 0.000000639 0.000000185 0.000000313 24 6 0.000000773 0.000000282 0.000000192 25 6 0.000001195 0.000000387 0.000000281 26 6 0.000001462 0.000000474 0.000000444 27 6 0.000001830 0.000000632 0.000000459 28 6 0.000001882 0.000000608 0.000000380 29 6 0.000001576 0.000000483 0.000000268 30 6 0.000001234 0.000000428 0.000000192 31 6 0.000002244 0.000000747 0.000000470 32 1 -0.000001805 -0.000000598 -0.000000934 33 1 -0.000000967 -0.000000335 -0.000000526 34 1 -0.000001047 -0.000000327 0.000000385 35 1 -0.000001469 -0.000000461 0.000000471 36 1 -0.000000089 -0.000000045 -0.000000235 37 1 0.000000853 0.000000279 0.000000450 38 1 0.000001443 0.000000439 0.000000446 39 1 0.000002051 0.000000667 0.000000577 40 1 0.000001634 0.000000537 0.000000188 41 1 0.000001003 0.000000322 0.000000078 42 1 -0.000000545 -0.000000195 -0.000000789 43 1 -0.000000390 -0.000000145 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002554 RMS 0.000000793 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 0.000000019 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 25 64 DE= -4.09D-12 DEPred=-7.25D-12 R= 5.65D-01 Trust test= 5.65D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00069 0.00240 0.00386 0.00520 0.00690 Eigenvalues --- 0.01148 0.01499 0.01553 0.01716 0.01798 Eigenvalues --- 0.01819 0.01840 0.01936 0.02067 0.02077 Eigenvalues --- 0.02086 0.02125 0.02139 0.02145 0.02180 Eigenvalues --- 0.02181 0.02188 0.02210 0.02217 0.02253 Eigenvalues --- 0.02360 0.02417 0.02440 0.02480 0.02508 Eigenvalues --- 0.02535 0.03669 0.04825 0.04989 0.05503 Eigenvalues --- 0.05741 0.06309 0.06694 0.07084 0.07405 Eigenvalues --- 0.07764 0.08491 0.09328 0.11285 0.12796 Eigenvalues --- 0.15012 0.15727 0.15742 0.15900 0.15995 Eigenvalues --- 0.16001 0.16003 0.16011 0.16043 0.16160 Eigenvalues --- 0.16180 0.16236 0.18886 0.21770 0.22067 Eigenvalues --- 0.22668 0.22996 0.23260 0.23726 0.23805 Eigenvalues --- 0.23897 0.24018 0.24264 0.24853 0.24970 Eigenvalues --- 0.25105 0.25216 0.25811 0.25911 0.26298 Eigenvalues --- 0.27632 0.28397 0.32163 0.33268 0.34315 Eigenvalues --- 0.34489 0.34836 0.34977 0.35243 0.35335 Eigenvalues --- 0.35367 0.35382 0.35450 0.35540 0.35822 Eigenvalues --- 0.35878 0.35952 0.36314 0.37110 0.40007 Eigenvalues --- 0.40710 0.40802 0.41331 0.42044 0.42520 Eigenvalues --- 0.43252 0.44219 0.44973 0.45726 0.45972 Eigenvalues --- 0.46673 0.46745 0.46901 0.47722 0.48809 Eigenvalues --- 0.49429 0.50864 0.51828 0.52475 0.52638 Eigenvalues --- 0.53651 0.54090 0.54468 0.55869 0.57228 Eigenvalues --- 0.59972 0.65622 1.26767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-6.26460483D-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= 6.93517132D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 -0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 -0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00001 0.00001 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 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2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00001 -0.00001 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76031 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 -0.00000 -0.00000 3.10573 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 -0.00000 -0.00000 -1.31344 D24 2.85453 -0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00001 0.00001 -3.08020 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00798 D29 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01490 D33 -3.04483 0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92507 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 -0.00001 -0.00001 -0.04185 D40 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00001 -0.00001 2.00499 D42 -1.08076 0.00000 0.00000 -0.00001 -0.00001 -1.08077 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 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-3.10806 -0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06274 -0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00001 -0.00001 0.08283 D72 -3.11796 -0.00000 0.00000 -0.00001 -0.00001 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00001 -0.00001 0.01649 D75 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 0.00001 0.00001 -3.13204 D78 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00019 D79 -3.09280 0.00000 0.00000 0.00006 0.00006 -3.09274 D80 0.04960 0.00000 0.00000 0.00006 0.00006 0.04966 D81 0.05908 0.00000 0.00000 0.00006 0.00006 0.05915 D82 -3.08170 0.00000 0.00000 0.00006 0.00006 -3.08164 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-7.209785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200604 5.357084 7.722675 2 9 0 -0.350298 7.417699 1.470702 3 9 0 2.953031 10.149582 4.813958 4 8 0 2.730481 5.925542 5.047781 5 1 0 1.785829 5.732445 4.980413 6 7 0 5.157765 6.088600 1.631149 7 7 0 4.905924 8.150322 2.525120 8 7 0 4.746074 7.199300 3.470563 9 7 0 1.883061 7.727622 8.746274 10 7 0 -0.105831 9.147179 15.942180 11 6 0 5.151243 7.434012 1.443952 12 6 0 4.894548 5.980213 2.920197 13 6 0 4.414717 7.548943 4.828003 14 6 0 2.915033 7.317001 5.135229 15 6 0 2.014594 8.094488 4.123504 16 6 0 1.193864 7.391072 3.236663 17 6 0 0.433622 8.105379 2.323351 18 6 0 0.416663 9.500941 2.307377 19 6 0 1.256376 10.198366 3.160817 20 6 0 2.045564 9.486281 4.024496 21 6 0 2.563404 7.842093 6.471006 22 6 0 2.206521 7.121621 7.593468 23 6 0 1.769006 5.504594 9.340599 24 6 0 1.643019 6.851169 9.725541 25 6 0 1.270525 7.320971 11.068319 26 6 0 1.069518 6.427819 12.128662 27 6 0 0.715454 6.893325 13.384799 28 6 0 0.558115 8.269100 13.595901 29 6 0 0.758824 9.171598 12.542463 30 6 0 1.112134 8.695740 11.291209 31 6 0 0.192007 8.753350 14.890256 32 1 0 5.338831 7.900860 0.486289 33 1 0 4.803929 5.067550 3.491086 34 1 0 1.168697 6.308326 3.199089 35 1 0 -0.299719 9.996192 1.651357 36 1 0 2.577556 8.920127 6.596194 37 1 0 1.618256 4.621561 9.947179 38 1 0 1.190823 5.359532 11.987114 39 1 0 0.561564 6.197750 14.202255 40 1 0 0.636629 10.236124 12.709710 41 1 0 1.268782 9.385401 10.469532 42 1 0 4.668669 8.597127 4.970107 43 1 0 4.999595 6.932000 5.514459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059773 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785492 4.951083 4.236357 0.000000 5 H 2.798738 4.440854 4.571780 0.966537 0.000000 6 N 6.810771 5.668421 5.610945 4.194242 4.765959 7 N 6.491187 5.410767 3.612425 4.005749 4.648612 8 N 5.287119 5.479064 3.704576 2.858792 3.632404 9 N 2.601546 7.616948 4.740658 4.200532 4.262851 10 N 9.340489 14.576506 11.584419 11.709464 11.636113 11 C 7.241702 5.501630 4.854215 4.595993 5.169903 12 C 5.541607 5.628126 4.973877 3.035257 3.737648 13 C 4.252724 5.830442 2.983295 2.349550 3.199055 14 C 3.323636 4.909305 2.850995 1.406366 1.951894 15 C 4.525706 3.617749 2.362372 2.463963 2.523069 16 C 5.027417 2.346010 3.632066 2.790899 2.478331 17 C 6.310947 1.347013 4.090148 4.177292 3.810414 18 C 7.048365 2.372372 3.624479 5.064292 4.818848 19 C 6.718640 3.629048 2.369366 4.898025 4.851361 20 C 5.545342 4.067069 1.373577 3.767637 3.882335 21 C 2.805988 5.802827 2.867424 2.393043 2.697612 22 C 1.769271 6.641780 4.177499 2.861059 2.989122 23 C 1.680986 8.371779 6.593050 4.419266 4.366168 24 C 2.560208 8.510972 6.059646 4.890890 4.877313 25 C 3.989390 9.733995 7.067453 6.350241 6.312809 26 C 4.673174 10.797585 8.420454 7.290402 7.217626 27 C 6.051889 11.973157 9.437652 8.631501 8.551436 28 C 6.758135 12.188952 9.294857 9.125886 9.064686 29 C 6.313446 11.264554 8.093255 8.402057 8.370610 30 C 5.006579 10.010716 6.888928 7.019504 7.004365 31 C 8.181889 13.496758 10.540612 10.550576 10.481943 32 H 8.287613 5.793850 5.429320 5.613607 6.125602 33 H 4.976693 6.014250 5.568022 2.731050 3.430613 34 H 4.736298 2.554481 4.532869 2.450174 1.971193 35 H 8.039517 2.585308 4.539378 6.106390 5.797556 36 H 3.755839 6.091000 2.197477 3.374686 3.660451 37 H 2.414238 9.140254 7.660979 5.190521 5.092240 38 H 4.382364 10.826173 8.803643 7.130586 7.041801 39 H 6.736329 12.822332 10.463088 9.411838 9.314382 40 H 7.149935 11.628965 8.228980 9.037173 9.019192 41 H 4.963955 9.352657 5.950309 6.595648 6.613762 42 H 4.915877 6.231124 2.319033 3.301511 4.064146 43 H 3.897553 6.723780 3.877107 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002193 6.929584 6.025703 0.000000 10 N 15.552040 14.357190 13.523182 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005694 15.516777 12 C 1.320104 2.205808 1.345778 6.787169 14.304038 13 C 3.592297 2.430270 1.440378 4.668411 12.104324 14 C 4.337902 3.386849 2.477434 3.777992 11.369492 15 C 4.484969 3.304200 2.947656 4.639170 12.053442 16 C 4.470640 3.855145 3.565064 5.562739 12.891984 17 C 5.183056 4.477077 4.553495 6.595265 13.669267 18 C 5.880425 4.693085 5.039281 6.837718 13.649395 19 C 5.869489 4.232942 4.611761 6.139596 12.896660 20 C 5.192123 3.494936 3.581882 5.041277 12.115060 21 C 5.764517 4.599176 3.765619 2.377565 9.926288 22 C 6.732475 5.833794 4.842903 1.341949 8.896676 23 C 8.441586 7.955557 6.796490 2.303928 7.769447 24 C 8.857434 8.011268 6.991058 1.335947 6.853957 25 C 10.280542 9.321491 8.355844 2.435663 5.383671 26 C 11.270609 10.483943 9.437952 3.713744 4.829004 27 C 12.590870 11.707806 10.706614 4.855437 3.506360 28 C 13.002563 11.894526 11.009357 5.056438 2.591693 29 C 12.161921 10.889839 10.103835 4.214264 3.508034 30 C 10.792640 9.567374 8.752563 2.829889 4.828951 31 C 14.407066 13.246934 12.392094 6.454479 1.162047 32 H 2.151227 2.099160 3.122409 8.955429 16.434178 33 H 2.151071 3.232179 2.132633 6.574531 13.992100 34 H 4.291780 4.220670 3.696641 5.770267 13.117540 35 H 6.712214 5.591907 6.049144 7.762009 14.317333 36 H 6.271100 4.752635 4.175318 2.554846 9.726231 37 H 9.156237 8.851434 7.640323 3.340646 7.706733 38 H 11.113694 10.541339 9.410430 4.073093 5.627621 39 H 13.385428 12.611165 11.562112 5.818470 3.488823 40 H 12.664010 11.238476 10.558015 4.853349 3.490832 41 H 10.203436 8.824279 8.115181 2.468843 5.647671 42 H 4.204827 2.496775 2.051474 4.772325 11.978513 43 H 3.976989 3.229432 2.076833 4.559652 11.819888 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317390 3.257583 1.548302 0.000000 15 C 4.177893 3.769912 2.560182 1.561686 0.000000 16 C 4.344710 3.973126 3.595995 2.563681 1.398169 17 C 4.845619 4.977189 4.736245 3.832179 2.395859 18 C 5.237742 5.729094 5.113540 4.359839 2.798180 19 C 5.075359 5.575572 4.446805 3.866744 2.434741 20 C 4.529487 4.650666 3.164141 2.587562 1.395653 21 C 5.668749 4.637787 2.492540 1.477722 2.423977 22 C 6.825358 5.510695 3.564622 2.565755 3.608872 23 C 8.804500 7.156590 5.616287 4.720522 5.829747 24 C 9.012883 7.592346 5.670545 4.786019 5.750368 25 C 10.377918 9.017930 6.991385 6.156782 7.027263 26 C 11.481983 9.981334 8.108447 7.287296 8.231253 27 C 12.749604 11.305153 9.345220 8.548277 9.428793 28 C 13.017836 11.747949 9.605626 8.834281 9.585308 29 C 12.061902 10.948842 8.689733 7.934474 8.579976 30 C 10.717968 9.578861 7.348145 6.561056 7.249271 31 C 14.392281 13.156234 10.978653 10.229297 10.939784 32 H 1.081783 3.132121 4.452899 5.275257 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164456 34 H 4.495370 3.750653 3.837856 2.795667 2.181848 35 H 6.026671 6.687185 6.189185 5.445186 3.883816 36 H 5.947941 5.246379 2.895135 2.195067 2.666984 37 H 9.627915 7.871372 6.526540 5.665853 6.792165 38 H 11.451928 9.813858 8.151067 7.331638 8.366299 39 H 13.614984 12.087469 10.224926 9.434113 10.358095 40 H 12.455958 11.492485 9.144190 8.431202 8.955910 41 H 10.017111 9.040682 6.715381 5.953419 6.518801 42 H 3.744260 3.331875 1.087831 2.177436 2.830812 43 H 4.104150 2.765344 1.092668 2.153471 3.492329 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394989 2.720136 2.366862 1.369608 0.000000 21 C 3.541191 4.669939 4.969515 4.268219 2.992811 22 C 4.481051 5.646688 6.066920 5.478826 4.284283 23 C 6.414640 7.601914 8.201575 7.777145 6.647651 24 C 6.526773 7.604479 7.972102 7.378945 6.293470 25 C 7.832344 8.819873 9.068377 8.414760 7.409770 26 C 8.944885 9.968084 10.311544 9.730066 8.716901 27 C 10.171592 11.131224 11.384121 10.758518 9.803462 28 C 10.415801 11.274426 11.356418 10.634878 9.762470 29 C 9.484589 10.279729 10.246098 9.450772 8.620352 30 C 8.159935 9.012845 9.046616 8.269339 7.368945 31 C 11.775642 12.585919 12.607070 11.865947 11.047063 32 H 5.000519 5.241917 5.486743 5.394263 5.087050 33 H 4.300703 5.448999 6.348560 6.246557 5.236247 34 H 1.083690 2.129942 3.399044 3.891216 3.398469 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941961 4.849479 4.837433 3.896310 2.686480 37 H 7.271954 8.465406 9.144329 8.791270 7.676344 38 H 8.983182 10.074788 10.556889 10.065890 9.009102 39 H 11.048439 12.031782 12.345857 11.764397 10.798308 40 H 9.906737 10.604609 10.430600 9.569058 8.830646 41 H 7.503155 8.288317 8.207328 7.353800 6.492461 42 H 4.066161 5.018242 5.097702 4.181058 2.926680 43 H 4.459000 5.692811 6.155331 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020045 4.726746 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403873 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471992 5.548944 4.971852 3.755161 2.420694 30 C 5.105806 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621181 5.691925 4.221625 32 H 6.597218 7.805803 9.842995 10.006231 11.351948 33 H 4.647361 5.272122 6.604435 7.213950 8.658943 34 H 3.873382 4.587929 6.222901 6.566143 7.934771 35 H 6.005550 7.060671 9.142128 8.880194 9.914718 36 H 1.085370 2.089700 4.455488 3.866104 4.926006 37 H 4.832071 3.483721 1.081856 2.240734 2.943584 38 H 6.202785 4.841563 2.712818 2.746666 2.167436 39 H 8.153738 6.872808 5.057082 4.651609 3.403793 40 H 6.954515 6.191981 5.917818 4.623419 3.405013 41 H 4.477282 3.778333 4.072514 2.667565 2.149516 42 H 2.693495 3.888613 6.088760 5.900600 7.096770 43 H 2.770970 3.487046 5.207066 5.385754 6.700941 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487664 13.739079 13.958967 12.959265 11.629406 33 H 9.508096 10.859772 11.418588 10.730028 9.361359 34 H 8.930923 10.212558 10.597695 9.780846 8.437141 35 H 11.152668 12.179163 12.099209 10.973452 9.829102 36 H 6.252518 7.325333 7.314225 6.223274 4.923513 37 H 2.884884 4.218198 5.267031 5.308197 4.319898 38 H 1.084429 2.128854 3.384390 3.876452 3.408924 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300885 9.451872 9.560783 8.541515 7.253619 43 H 7.710213 8.960893 9.317955 8.508394 7.182894 31 32 33 34 35 31 C 0.000000 32 H 15.319621 0.000000 33 H 12.837290 4.164441 0.000000 34 H 11.983966 5.223549 3.852232 0.000000 35 H 13.306197 6.127075 7.329620 4.260525 0.000000 36 H 8.631925 6.781923 5.425936 4.510733 5.821343 37 H 6.598476 10.681990 7.213082 6.970222 10.069058 38 H 4.576446 12.487325 9.237006 8.839122 11.425769 39 H 2.672267 14.623631 11.576016 11.020458 13.141347 40 H 2.674152 13.303240 11.360615 10.303524 11.100517 41 H 4.593663 10.882752 8.935312 7.895425 8.977386 42 H 10.884588 4.586778 3.829323 4.541467 6.136478 43 H 10.692791 5.131887 2.758351 4.519478 7.238477 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607790 2.211027 0.000000 39 H 8.326327 4.659039 2.450596 0.000000 40 H 6.547834 6.333916 4.960889 4.306018 0.000000 41 H 4.114865 4.805118 4.303109 4.959284 2.478255 42 H 2.668565 7.062676 8.474421 10.385465 8.879477 43 H 3.314976 6.034946 7.672982 9.783304 9.040152 41 42 43 41 H 0.000000 42 H 6.513392 0.000000 43 H 6.670149 1.782829 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): 0.3167428 0.0585089 0.0553884 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 2805.6454069205 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000065 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2137. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2354 1845. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2137. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2522 1379. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000243 0.000000101 0.000000164 2 9 -0.000001530 -0.000000486 0.000000715 3 9 -0.000000606 -0.000000226 -0.000000478 4 8 -0.000000510 -0.000000148 -0.000000021 5 1 -0.000000574 -0.000000179 0.000000264 6 7 -0.000001457 -0.000000446 -0.000000711 7 7 -0.000001233 -0.000000381 -0.000000836 8 7 -0.000000949 -0.000000322 -0.000000728 9 7 0.000000542 0.000000189 0.000000039 10 7 0.000002547 0.000000827 0.000000482 11 6 -0.000001563 -0.000000543 -0.000000824 12 6 -0.000001165 -0.000000392 -0.000000600 13 6 -0.000000625 -0.000000197 -0.000000610 14 6 -0.000000446 -0.000000214 -0.000000193 15 6 -0.000000773 -0.000000257 0.000000061 16 6 -0.000001040 -0.000000359 0.000000289 17 6 -0.000001270 -0.000000386 0.000000446 18 6 -0.000001256 -0.000000382 0.000000355 19 6 -0.000001080 -0.000000403 -0.000000016 20 6 -0.000000774 -0.000000189 -0.000000132 21 6 -0.000000111 0.000000023 -0.000000244 22 6 0.000000124 -0.000000009 0.000000090 23 6 0.000000712 0.000000204 0.000000281 24 6 0.000000810 0.000000252 0.000000285 25 6 0.000001139 0.000000414 0.000000247 26 6 0.000001449 0.000000477 0.000000433 27 6 0.000001799 0.000000602 0.000000466 28 6 0.000001890 0.000000601 0.000000384 29 6 0.000001612 0.000000505 0.000000266 30 6 0.000001243 0.000000388 0.000000186 31 6 0.000002242 0.000000737 0.000000471 32 1 -0.000001808 -0.000000597 -0.000000915 33 1 -0.000000973 -0.000000328 -0.000000515 34 1 -0.000001062 -0.000000339 0.000000384 35 1 -0.000001478 -0.000000469 0.000000489 36 1 -0.000000072 -0.000000016 -0.000000217 37 1 0.000000824 0.000000264 0.000000411 38 1 0.000001394 0.000000475 0.000000494 39 1 0.000002038 0.000000665 0.000000577 40 1 0.000001650 0.000000538 0.000000191 41 1 0.000001019 0.000000330 0.000000094 42 1 -0.000000538 -0.000000176 -0.000000798 43 1 -0.000000382 -0.000000145 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002547 RMS 0.000000792 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 0.000000027 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 25 65 DE= -9.55D-12 DEPred=-7.21D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00073 0.00265 0.00377 0.00516 0.00678 Eigenvalues --- 0.01148 0.01504 0.01553 0.01716 0.01798 Eigenvalues --- 0.01823 0.01841 0.01945 0.02071 0.02078 Eigenvalues --- 0.02089 0.02124 0.02139 0.02145 0.02180 Eigenvalues --- 0.02183 0.02188 0.02210 0.02217 0.02256 Eigenvalues --- 0.02367 0.02417 0.02444 0.02481 0.02508 Eigenvalues --- 0.02539 0.03677 0.04828 0.04987 0.05488 Eigenvalues --- 0.05613 0.06308 0.06691 0.07095 0.07403 Eigenvalues --- 0.07757 0.08491 0.09322 0.11265 0.12772 Eigenvalues --- 0.14941 0.15728 0.15734 0.15898 0.15991 Eigenvalues --- 0.16000 0.16003 0.16010 0.16045 0.16157 Eigenvalues --- 0.16176 0.16232 0.18868 0.21788 0.22068 Eigenvalues --- 0.22646 0.22993 0.23255 0.23728 0.23792 Eigenvalues --- 0.23894 0.24024 0.24262 0.24856 0.24964 Eigenvalues --- 0.25103 0.25219 0.25819 0.25937 0.26292 Eigenvalues --- 0.27636 0.28385 0.32165 0.33252 0.34309 Eigenvalues --- 0.34485 0.34825 0.34976 0.35243 0.35333 Eigenvalues --- 0.35366 0.35380 0.35450 0.35541 0.35820 Eigenvalues --- 0.35878 0.35951 0.36301 0.37084 0.39992 Eigenvalues --- 0.40713 0.40765 0.41320 0.42053 0.42522 Eigenvalues --- 0.43255 0.44172 0.44973 0.45719 0.45964 Eigenvalues --- 0.46673 0.46753 0.46900 0.47744 0.48777 Eigenvalues --- 0.49436 0.50824 0.51852 0.52474 0.52627 Eigenvalues --- 0.53650 0.54069 0.54477 0.55847 0.57228 Eigenvalues --- 0.59973 0.65624 1.26733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.62650404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35716 0.64284 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 -0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 -0.00000 0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 -0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 0.00000 0.00000 -0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 0.00000 2.72192 R13 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 -0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 0.00000 -0.00000 2.92587 R19 2.05570 0.00000 -0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 -0.00000 0.00000 2.95116 R22 2.79249 -0.00000 -0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 -0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 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0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D98 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 -0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.364582D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200625 5.357082 7.722678 2 9 0 -0.350323 7.417680 1.470742 3 9 0 2.953036 10.149579 4.813954 4 8 0 2.730508 5.925538 5.047784 5 1 0 1.785856 5.732435 4.980417 6 7 0 5.157763 6.088614 1.631132 7 7 0 4.905916 8.150334 2.525106 8 7 0 4.746080 7.199310 3.470550 9 7 0 1.883076 7.727620 8.746274 10 7 0 -0.105859 9.147189 15.942165 11 6 0 5.151230 7.434027 1.443936 12 6 0 4.894557 5.980225 2.920182 13 6 0 4.414732 7.548949 4.827993 14 6 0 2.915052 7.316999 5.135231 15 6 0 2.014598 8.094481 4.123514 16 6 0 1.193860 7.391060 3.236685 17 6 0 0.433605 8.105364 2.323380 18 6 0 0.416639 9.500925 2.307406 19 6 0 1.256360 10.198355 3.160834 20 6 0 2.045562 9.486273 4.024505 21 6 0 2.563427 7.842090 6.471008 22 6 0 2.206541 7.121618 7.593470 23 6 0 1.769018 5.504592 9.340600 24 6 0 1.643028 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069464 6.427818 12.128648 27 6 0 0.715394 6.893327 13.384781 28 6 0 0.558101 8.269105 13.595892 29 6 0 0.758863 9.171604 12.542465 30 6 0 1.112180 8.695744 11.291214 31 6 0 0.191986 8.753358 14.890244 32 1 0 5.338807 7.900877 0.486272 33 1 0 4.803948 5.067560 3.491070 34 1 0 1.168696 6.308314 3.199111 35 1 0 -0.299755 9.996173 1.651396 36 1 0 2.577579 8.920123 6.596196 37 1 0 1.618268 4.621558 9.947179 38 1 0 1.190730 5.359528 11.987093 39 1 0 0.561461 6.197750 14.202228 40 1 0 0.636704 10.236134 12.709719 41 1 0 1.268868 9.385406 10.469546 42 1 0 4.668679 8.597135 4.970096 43 1 0 4.999618 6.932009 5.514444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059753 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440848 4.571781 0.966537 0.000000 6 N 6.810781 5.668434 5.610937 4.194243 4.765955 7 N 6.491195 5.410778 3.612415 4.005749 4.648608 8 N 5.287129 5.479072 3.704569 2.858792 3.632401 9 N 2.601545 7.616922 4.740659 4.200532 4.262851 10 N 9.340490 14.576455 11.584416 11.709464 11.636110 11 C 7.241711 5.501643 4.854205 4.595993 5.169899 12 C 5.541619 5.628136 4.973871 3.035257 3.737644 13 C 4.252735 5.830447 2.983291 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525698 3.617749 2.362372 2.463963 2.523066 16 C 5.027403 2.346010 3.632066 2.790900 2.478326 17 C 6.310929 1.347013 4.090148 4.177293 3.810409 18 C 7.048349 2.372372 3.624479 5.064292 4.818844 19 C 6.718629 3.629048 2.369366 4.898025 4.851359 20 C 5.545336 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802820 2.867426 2.393043 2.697614 22 C 1.769270 6.641762 4.177501 2.861060 2.989122 23 C 1.680987 8.371749 6.593051 4.419268 4.366164 24 C 2.560208 8.510940 6.059647 4.890891 4.877311 25 C 3.989390 9.733957 7.067453 6.350243 6.312806 26 C 4.673176 10.797527 8.420457 7.290404 7.217616 27 C 6.051890 11.973096 9.437653 8.631502 8.551427 28 C 6.758137 12.188906 9.294855 9.125887 9.064684 29 C 6.313447 11.264528 8.093251 8.402058 8.370613 30 C 5.006579 10.010696 6.888925 7.019505 7.004370 31 C 8.181890 13.496710 10.540609 10.550577 10.481940 32 H 8.287621 5.793864 5.429310 5.613607 6.125597 33 H 4.976707 6.014258 5.568017 2.731050 3.430610 34 H 4.736283 2.554481 4.532870 2.450177 1.971186 35 H 8.039498 2.585308 4.539378 6.106390 5.797552 36 H 3.755838 6.090996 2.197480 3.374687 3.660454 37 H 2.414237 9.140221 7.660980 5.190522 5.092236 38 H 4.382366 10.826102 8.803649 7.130589 7.041786 39 H 6.736331 12.822259 10.463091 9.411839 9.314369 40 H 7.149935 11.628951 8.228972 9.037173 9.019200 41 H 4.963955 9.352657 5.950302 6.595648 6.613774 42 H 4.915886 6.231129 2.319029 3.301511 4.064145 43 H 3.897570 6.723784 3.877105 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929588 6.025709 0.000000 10 N 15.552050 14.357196 13.523192 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516783 12 C 1.320105 2.205808 1.345778 6.787176 14.304051 13 C 3.592297 2.430270 1.440379 4.668419 12.104335 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484970 3.304201 2.947657 4.639159 12.053425 16 C 4.470647 3.855153 3.565070 5.562722 12.891954 17 C 5.183064 4.477084 4.553501 6.595243 13.669225 18 C 5.880431 4.693090 5.039285 6.837695 13.649351 19 C 5.869489 4.232943 4.611761 6.139580 12.896627 20 C 5.192121 3.494933 3.581880 5.041267 12.115041 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732480 5.833797 4.842908 1.341949 8.896676 23 C 8.441598 7.955566 6.796503 2.303928 7.769449 24 C 8.857444 8.011275 6.991069 1.335947 6.853958 25 C 10.280552 9.321498 8.355855 2.435663 5.383671 26 C 11.270629 10.483961 9.437974 3.713744 4.829004 27 C 12.590889 11.707822 10.706635 4.855437 3.506360 28 C 13.002574 11.894532 11.009368 5.056437 2.591693 29 C 12.161922 10.889835 10.103835 4.214262 3.508034 30 C 10.792639 9.567369 8.752561 2.829888 4.828951 31 C 14.407077 13.246939 12.392104 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574540 13.992117 34 H 4.291792 4.220680 3.696651 5.770250 13.117512 35 H 6.712222 5.591914 6.049149 7.761983 14.317278 36 H 6.271098 4.752631 4.175316 2.554845 9.726229 37 H 9.156250 8.851444 7.640336 3.340646 7.706737 38 H 11.113724 10.541366 9.410463 4.073096 5.627621 39 H 13.385454 12.611188 11.562140 5.818470 3.488823 40 H 12.664004 11.238464 10.558007 4.853347 3.490832 41 H 10.203426 8.824264 8.115168 2.468840 5.647671 42 H 4.204827 2.496776 2.051474 4.772333 11.978525 43 H 3.976989 3.229433 2.076833 4.559667 11.819910 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560183 1.561687 0.000000 16 C 4.344718 3.973133 3.595999 2.563681 1.398169 17 C 4.845627 4.977196 4.736249 3.832179 2.395859 18 C 5.237748 5.729098 5.113542 4.359839 2.798179 19 C 5.075359 5.575573 4.446806 3.866744 2.434741 20 C 4.529484 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423973 22 C 6.825362 5.510701 3.564629 2.565755 3.608864 23 C 8.804509 7.156605 5.616300 4.720523 5.829736 24 C 9.012890 7.592357 5.670557 4.786020 5.750356 25 C 10.377925 9.017942 6.991397 6.156783 7.027249 26 C 11.482001 9.981358 8.108472 7.287298 8.231234 27 C 12.749620 11.305176 9.345243 8.548279 9.428774 28 C 13.017843 11.747962 9.605638 8.834281 9.585292 29 C 12.061899 10.948845 8.689733 7.934471 8.579965 30 C 10.717964 9.578862 7.348144 6.561053 7.249262 31 C 14.392288 13.156247 10.978665 10.229296 10.939767 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495381 3.750664 3.837862 2.795668 2.181849 35 H 6.026680 6.687191 6.189188 5.445186 3.883816 36 H 5.947937 5.246377 2.895133 2.195067 2.666982 37 H 9.627926 7.871387 6.526553 5.665853 6.792153 38 H 11.451955 9.813892 8.151102 7.331643 8.366278 39 H 13.615006 12.087498 10.224956 9.434116 10.358073 40 H 12.455947 11.492480 9.144182 8.431197 8.955902 41 H 10.017098 9.040673 6.715367 5.953414 6.518797 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541185 4.669933 4.969509 4.268215 2.992809 22 C 4.481038 5.646672 6.066904 5.478815 4.284276 23 C 6.414620 7.601889 8.201550 7.777129 6.647641 24 C 6.526752 7.604452 7.972075 7.378926 6.293459 25 C 7.832320 8.819841 9.068344 8.414737 7.409756 26 C 8.944849 9.968036 10.311497 9.730034 8.716883 27 C 10.171555 11.131174 11.384071 10.758482 9.803443 28 C 10.415773 11.274388 11.356378 10.634848 9.762453 29 C 9.484572 10.279706 10.246073 9.450752 8.620340 30 C 8.159921 9.012827 9.046596 8.269323 7.368935 31 C 11.775613 12.585878 12.607028 11.865916 11.047045 32 H 5.000527 5.241926 5.486750 5.394263 5.087046 33 H 4.300709 5.449004 6.348564 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941958 4.849476 4.837428 3.896307 2.686478 37 H 7.271933 8.465379 9.144303 8.791252 7.676334 38 H 8.983139 10.074731 10.556834 10.065853 9.009083 39 H 11.048396 12.031723 12.345798 11.764357 10.798287 40 H 9.906727 10.604596 10.430584 9.569043 8.830635 41 H 7.503154 8.288316 8.207324 7.353795 6.492456 42 H 4.066165 5.018246 5.097705 4.181059 2.926680 43 H 4.459003 5.692813 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621182 5.691925 4.221625 32 H 6.597217 7.805806 9.843003 10.006237 11.351954 33 H 4.647363 5.272130 6.604453 7.213965 8.658959 34 H 3.873378 4.587916 6.222880 6.566123 7.934747 35 H 6.005542 7.060653 9.142099 8.880162 9.914678 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202790 4.841566 2.712819 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954510 6.191979 5.917819 4.623419 3.405013 41 H 4.477277 3.778330 4.072516 2.667565 2.149516 42 H 2.693495 3.888619 6.088773 5.900612 7.096782 43 H 2.770973 3.487059 5.207088 5.385775 6.700963 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487678 13.739092 13.958972 12.959261 11.629401 33 H 9.508123 10.859798 11.418604 10.730034 9.361363 34 H 8.930887 10.212522 10.597669 9.780831 8.437129 35 H 11.152610 12.179101 12.099159 10.973421 9.829077 36 H 6.252521 7.325334 7.314223 6.223269 4.923508 37 H 2.884885 4.218201 5.267035 5.308202 4.319901 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300912 9.451897 9.560795 8.541513 7.253615 43 H 7.710253 8.960931 9.317977 8.508400 7.182897 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837307 4.164441 0.000000 34 H 11.983939 5.223561 3.852242 0.000000 35 H 13.306145 6.127084 7.329625 4.260525 0.000000 36 H 8.631923 6.781919 5.425935 4.510730 5.821338 37 H 6.598480 10.682000 7.213100 6.970200 10.069027 38 H 4.576446 12.487349 9.237044 8.839078 11.425701 39 H 2.672267 14.623650 11.576050 11.020415 13.141274 40 H 2.674152 13.303227 11.360614 10.303516 11.100497 41 H 4.593662 10.882738 8.935306 7.895426 8.977381 42 H 10.884600 4.586778 3.829323 4.541473 6.136482 43 H 10.692814 5.131888 2.758351 4.519483 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607795 2.211026 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547827 6.333921 4.960889 4.306018 0.000000 41 H 4.114857 4.805121 4.303109 4.959284 2.478255 42 H 2.668562 7.062688 8.474460 10.385497 8.879465 43 H 3.314975 6.034969 7.673038 9.783352 9.040146 41 42 43 41 H 0.000000 42 H 6.513373 0.000000 43 H 6.670133 1.782829 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): 0.3167421 0.0585090 0.0553885 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 2805.6457343927 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1951 1834. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000221 0.000000069 0.000000187 2 9 -0.000001527 -0.000000485 0.000000726 3 9 -0.000000586 -0.000000195 -0.000000454 4 8 -0.000000535 -0.000000188 -0.000000014 5 1 -0.000000538 -0.000000166 0.000000276 6 7 -0.000001488 -0.000000493 -0.000000678 7 7 -0.000001231 -0.000000372 -0.000000847 8 7 -0.000000965 -0.000000336 -0.000000686 9 7 0.000000516 0.000000147 0.000000082 10 7 0.000002545 0.000000833 0.000000511 11 6 -0.000001539 -0.000000509 -0.000000822 12 6 -0.000001131 -0.000000404 -0.000000650 13 6 -0.000000591 -0.000000190 -0.000000611 14 6 -0.000000509 -0.000000177 -0.000000162 15 6 -0.000000777 -0.000000240 -0.000000011 16 6 -0.000001040 -0.000000330 0.000000279 17 6 -0.000001296 -0.000000406 0.000000438 18 6 -0.000001297 -0.000000437 0.000000312 19 6 -0.000001038 -0.000000317 0.000000024 20 6 -0.000000793 -0.000000264 -0.000000133 21 6 -0.000000123 -0.000000046 -0.000000125 22 6 0.000000194 0.000000082 0.000000012 23 6 0.000000677 0.000000235 0.000000314 24 6 0.000000792 0.000000264 0.000000211 25 6 0.000001167 0.000000368 0.000000272 26 6 0.000001470 0.000000480 0.000000403 27 6 0.000001826 0.000000591 0.000000468 28 6 0.000001882 0.000000627 0.000000391 29 6 0.000001584 0.000000517 0.000000254 30 6 0.000001230 0.000000398 0.000000199 31 6 0.000002253 0.000000724 0.000000428 32 1 -0.000001806 -0.000000594 -0.000000918 33 1 -0.000000971 -0.000000311 -0.000000515 34 1 -0.000001048 -0.000000341 0.000000398 35 1 -0.000001468 -0.000000468 0.000000470 36 1 -0.000000084 -0.000000032 -0.000000238 37 1 0.000000845 0.000000285 0.000000416 38 1 0.000001423 0.000000473 0.000000480 39 1 0.000002050 0.000000667 0.000000581 40 1 0.000001638 0.000000529 0.000000187 41 1 0.000001005 0.000000327 0.000000086 42 1 -0.000000540 -0.000000179 -0.000000799 43 1 -0.000000396 -0.000000136 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002545 RMS 0.000000792 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 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 25 66 DE= -2.73D-12 DEPred=-1.36D-11 R= 2.00D-01 Trust test= 2.00D-01 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00069 0.00241 0.00387 0.00520 0.00698 Eigenvalues --- 0.01150 0.01500 0.01553 0.01716 0.01798 Eigenvalues --- 0.01817 0.01841 0.01935 0.02067 0.02077 Eigenvalues --- 0.02087 0.02126 0.02139 0.02145 0.02180 Eigenvalues --- 0.02181 0.02188 0.02211 0.02217 0.02252 Eigenvalues --- 0.02364 0.02418 0.02444 0.02481 0.02508 Eigenvalues --- 0.02536 0.03672 0.04822 0.04991 0.05505 Eigenvalues --- 0.05735 0.06318 0.06695 0.07088 0.07404 Eigenvalues --- 0.07757 0.08491 0.09328 0.11301 0.12796 Eigenvalues --- 0.15029 0.15728 0.15742 0.15901 0.15996 Eigenvalues --- 0.16001 0.16003 0.16011 0.16045 0.16161 Eigenvalues --- 0.16185 0.16240 0.18910 0.21755 0.22068 Eigenvalues --- 0.22663 0.22994 0.23270 0.23732 0.23802 Eigenvalues --- 0.23898 0.24029 0.24269 0.24859 0.24968 Eigenvalues --- 0.25107 0.25221 0.25822 0.25933 0.26295 Eigenvalues --- 0.27634 0.28399 0.32161 0.33303 0.34316 Eigenvalues --- 0.34492 0.34837 0.34978 0.35243 0.35334 Eigenvalues --- 0.35366 0.35383 0.35450 0.35542 0.35823 Eigenvalues --- 0.35880 0.35957 0.36321 0.37108 0.40030 Eigenvalues --- 0.40694 0.40796 0.41324 0.42047 0.42523 Eigenvalues --- 0.43269 0.44235 0.44970 0.45727 0.45970 Eigenvalues --- 0.46677 0.46754 0.46909 0.47740 0.48831 Eigenvalues --- 0.49436 0.50894 0.51824 0.52476 0.52641 Eigenvalues --- 0.53673 0.54079 0.54486 0.55847 0.57238 Eigenvalues --- 0.59979 0.65640 1.26750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.40197452D-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: 0.77135 0.22865 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 3.34344 -0.00000 0.00000 -0.00000 0.00000 3.34344 R2 3.17660 0.00000 -0.00000 0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49464 -0.00000 -0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 -0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 -0.00000 0.00000 0.00000 2.72192 R13 2.53592 0.00000 0.00000 -0.00000 0.00000 2.53592 R14 2.52457 -0.00000 -0.00000 0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 -0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 -0.00000 0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 0.00000 -0.00000 2.64216 R24 2.63740 0.00000 -0.00000 0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 -0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 -0.00000 0.00000 2.61840 R29 2.06044 0.00000 -0.00000 0.00000 -0.00000 2.06044 R30 2.58818 0.00000 -0.00000 0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 -0.00000 0.00000 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-0.00361 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13931 -0.00000 -0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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=-1.011853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200621 5.357082 7.722677 2 9 0 -0.350318 7.417685 1.470734 3 9 0 2.953036 10.149580 4.813955 4 8 0 2.730503 5.925539 5.047783 5 1 0 1.785851 5.732437 4.980416 6 7 0 5.157762 6.088610 1.631135 7 7 0 4.905918 8.150331 2.525109 8 7 0 4.746078 7.199307 3.470552 9 7 0 1.883073 7.727620 8.746274 10 7 0 -0.105854 9.147187 15.942168 11 6 0 5.151233 7.434023 1.443939 12 6 0 4.894554 5.980222 2.920185 13 6 0 4.414729 7.548948 4.827995 14 6 0 2.915048 7.316999 5.135230 15 6 0 2.014598 8.094482 4.123512 16 6 0 1.193861 7.391063 3.236681 17 6 0 0.433609 8.105368 2.323375 18 6 0 0.416644 9.500929 2.307400 19 6 0 1.256363 10.198357 3.160831 20 6 0 2.045563 9.486275 4.024503 21 6 0 2.563422 7.842090 6.471008 22 6 0 2.206537 7.121618 7.593469 23 6 0 1.769015 5.504592 9.340600 24 6 0 1.643027 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068316 26 6 0 1.069476 6.427818 12.128651 27 6 0 0.715407 6.893327 13.384785 28 6 0 0.558103 8.269104 13.595894 29 6 0 0.758853 9.171603 12.542464 30 6 0 1.112169 8.695743 11.291213 31 6 0 0.191989 8.753356 14.890246 32 1 0 5.338812 7.900873 0.486275 33 1 0 4.803943 5.067558 3.491073 34 1 0 1.168696 6.308317 3.199107 35 1 0 -0.299747 9.996177 1.651389 36 1 0 2.577575 8.920124 6.596196 37 1 0 1.618266 4.621559 9.947179 38 1 0 1.190751 5.359529 11.987098 39 1 0 0.561484 6.197750 14.202234 40 1 0 0.636686 10.236132 12.709716 41 1 0 1.268848 9.385405 10.469542 42 1 0 4.668677 8.597133 4.970098 43 1 0 4.999614 6.932007 5.514447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059757 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440849 4.571780 0.966537 0.000000 6 N 6.810779 5.668431 5.610939 4.194242 4.765955 7 N 6.491193 5.410776 3.612418 4.005749 4.648609 8 N 5.287127 5.479071 3.704570 2.858792 3.632402 9 N 2.601545 7.616927 4.740658 4.200532 4.262851 10 N 9.340490 14.576465 11.584417 11.709464 11.636110 11 C 7.241709 5.501640 4.854207 4.595993 5.169899 12 C 5.541616 5.628134 4.973872 3.035257 3.737645 13 C 4.252733 5.830446 2.983292 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525699 3.617749 2.362372 2.463963 2.523067 16 C 5.027406 2.346010 3.632066 2.790900 2.478327 17 C 6.310933 1.347013 4.090148 4.177293 3.810410 18 C 7.048352 2.372372 3.624479 5.064292 4.818845 19 C 6.718631 3.629048 2.369366 4.898025 4.851359 20 C 5.545337 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802822 2.867425 2.393043 2.697613 22 C 1.769270 6.641766 4.177500 2.861060 2.989122 23 C 1.680987 8.371755 6.593051 4.419268 4.366165 24 C 2.560208 8.510946 6.059647 4.890891 4.877312 25 C 3.989390 9.733964 7.067453 6.350242 6.312806 26 C 4.673175 10.797539 8.420456 7.290403 7.217618 27 C 6.051890 11.973109 9.437653 8.631502 8.551429 28 C 6.758136 12.188915 9.294855 9.125887 9.064684 29 C 6.313447 11.264532 8.093252 8.402058 8.370613 30 C 5.006579 10.010699 6.888925 7.019505 7.004369 31 C 8.181890 13.496719 10.540610 10.550577 10.481941 32 H 8.287619 5.793861 5.429312 5.613607 6.125598 33 H 4.976704 6.014256 5.568018 2.731050 3.430610 34 H 4.736286 2.554481 4.532870 2.450176 1.971187 35 H 8.039501 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090996 2.197479 3.374687 3.660453 37 H 2.414237 9.140228 7.660980 5.190522 5.092237 38 H 4.382366 10.826117 8.803648 7.130588 7.041789 39 H 6.736331 12.822274 10.463090 9.411839 9.314372 40 H 7.149935 11.628952 8.228974 9.037173 9.019198 41 H 4.963955 9.352655 5.950304 6.595648 6.613771 42 H 4.915885 6.231128 2.319029 3.301511 4.064145 43 H 3.897567 6.723783 3.877105 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002197 6.929587 6.025708 0.000000 10 N 15.552048 14.357195 13.523190 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516782 12 C 1.320105 2.205808 1.345778 6.787175 14.304048 13 C 3.592297 2.430270 1.440379 4.668418 12.104333 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484970 3.304201 2.947657 4.639161 12.053428 16 C 4.470646 3.855151 3.565069 5.562725 12.891960 17 C 5.183062 4.477083 4.553500 6.595247 13.669233 18 C 5.880430 4.693089 5.039284 6.837700 13.649360 19 C 5.869489 4.232943 4.611761 6.139583 12.896634 20 C 5.192121 3.494934 3.581881 5.041269 12.115044 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732479 5.833797 4.842907 1.341949 8.896676 23 C 8.441595 7.955565 6.796500 2.303928 7.769449 24 C 8.857442 8.011274 6.991067 1.335947 6.853958 25 C 10.280550 9.321497 8.355853 2.435663 5.383671 26 C 11.270625 10.483957 9.437970 3.713744 4.829004 27 C 12.590885 11.707819 10.706631 4.855437 3.506360 28 C 13.002572 11.894531 11.009366 5.056437 2.591693 29 C 12.161922 10.889837 10.103836 4.214263 3.508034 30 C 10.792639 9.567371 8.752562 2.829888 4.828951 31 C 14.407075 13.246939 12.392102 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955431 16.434181 33 H 2.151071 3.232179 2.132633 6.574538 13.992113 34 H 4.291790 4.220678 3.696649 5.770254 13.117517 35 H 6.712220 5.591912 6.049148 7.761988 14.317288 36 H 6.271098 4.752632 4.175316 2.554845 9.726229 37 H 9.156247 8.851442 7.640333 3.340646 7.706736 38 H 11.113717 10.541361 9.410456 4.073095 5.627621 39 H 13.385448 12.611183 11.562134 5.818470 3.488823 40 H 12.664005 11.238467 10.558009 4.853347 3.490832 41 H 10.203428 8.824268 8.115171 2.468840 5.647671 42 H 4.204827 2.496776 2.051474 4.772332 11.978523 43 H 3.976989 3.229433 2.076833 4.559664 11.819906 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560183 1.561687 0.000000 16 C 4.344716 3.973131 3.595998 2.563681 1.398169 17 C 4.845626 4.977194 4.736248 3.832179 2.395859 18 C 5.237747 5.729098 5.113542 4.359839 2.798179 19 C 5.075359 5.575573 4.446805 3.866744 2.434741 20 C 4.529485 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423973 22 C 6.825361 5.510700 3.564628 2.565755 3.608865 23 C 8.804507 7.156601 5.616297 4.720523 5.829738 24 C 9.012889 7.592355 5.670555 4.786020 5.750359 25 C 10.377924 9.017939 6.991395 6.156783 7.027251 26 C 11.481997 9.981353 8.108467 7.287298 8.231238 27 C 12.749616 11.305171 9.345239 8.548279 9.428778 28 C 13.017842 11.747959 9.605636 8.834281 9.585295 29 C 12.061900 10.948844 8.689734 7.934472 8.579967 30 C 10.717965 9.578862 7.348145 6.561054 7.249264 31 C 14.392287 13.156244 10.978663 10.229296 10.939770 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495379 3.750662 3.837861 2.795668 2.181849 35 H 6.026678 6.687190 6.189187 5.445186 3.883816 36 H 5.947938 5.246378 2.895133 2.195067 2.666982 37 H 9.627923 7.871384 6.526551 5.665853 6.792155 38 H 11.451949 9.813885 8.151095 7.331642 8.366282 39 H 13.615002 12.087492 10.224950 9.434116 10.358077 40 H 12.455950 11.492482 9.144184 8.431198 8.955903 41 H 10.017101 9.040675 6.715370 5.953415 6.518797 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541186 4.669934 4.969510 4.268216 2.992809 22 C 4.481040 5.646675 6.066907 5.478817 4.284278 23 C 6.414624 7.601894 8.201555 7.777132 6.647643 24 C 6.526756 7.604458 7.972080 7.378930 6.293462 25 C 7.832324 8.819847 9.068350 8.414741 7.409759 26 C 8.944856 9.968046 10.311506 9.730040 8.716887 27 C 10.171563 11.131184 11.384081 10.758490 9.803447 28 C 10.415778 11.274395 11.356385 10.634854 9.762456 29 C 9.484575 10.279709 10.246077 9.450755 8.620342 30 C 8.159923 9.012830 9.046599 8.269325 7.368937 31 C 11.775618 12.585886 12.607035 11.865922 11.047048 32 H 5.000526 5.241925 5.486749 5.394263 5.087047 33 H 4.300707 5.449003 6.348563 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941958 4.849476 4.837429 3.896307 2.686479 37 H 7.271937 8.465384 9.144308 8.791256 7.676336 38 H 8.983148 10.074743 10.556845 10.065861 9.009087 39 H 11.048405 12.031735 12.345811 11.764365 10.798291 40 H 9.906728 10.604597 10.430586 9.569045 8.830637 41 H 7.503153 8.288315 8.207323 7.353795 6.492456 42 H 4.066164 5.018245 5.097704 4.181059 2.926679 43 H 4.459003 5.692813 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471990 5.548943 4.971854 3.755162 2.420694 30 C 5.105804 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621182 5.691925 4.221625 32 H 6.597217 7.805805 9.843001 10.006235 11.351953 33 H 4.647362 5.272128 6.604449 7.213962 8.658956 34 H 3.873378 4.587919 6.222884 6.566127 7.934752 35 H 6.005544 7.060657 9.142104 8.880168 9.914686 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202789 4.841565 2.712819 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954511 6.191979 5.917819 4.623419 3.405013 41 H 4.477278 3.778331 4.072515 2.667565 2.149516 42 H 2.693495 3.888618 6.088771 5.900610 7.096780 43 H 2.770972 3.487056 5.207084 5.385771 6.700959 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487675 13.739090 13.958971 12.959262 11.629403 33 H 9.508117 10.859792 11.418601 10.730033 9.361362 34 H 8.930895 10.212529 10.597674 9.780833 8.437131 35 H 11.152622 12.179114 12.099169 10.973426 9.829081 36 H 6.252520 7.325334 7.314223 6.223270 4.923509 37 H 2.884885 4.218201 5.267034 5.308201 4.319901 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300907 9.451892 9.560793 8.541514 7.253617 43 H 7.710245 8.960923 9.317973 8.508399 7.182897 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837304 4.164441 0.000000 34 H 11.983944 5.223558 3.852240 0.000000 35 H 13.306154 6.127083 7.329624 4.260525 0.000000 36 H 8.631923 6.781920 5.425935 4.510731 5.821339 37 H 6.598479 10.681998 7.213096 6.970204 10.069033 38 H 4.576446 12.487344 9.237036 8.839088 11.425715 39 H 2.672267 14.623646 11.576042 11.020424 13.141289 40 H 2.674152 13.303230 11.360615 10.303517 11.100499 41 H 4.593662 10.882741 8.935307 7.895425 8.977380 42 H 10.884598 4.586778 3.829323 4.541471 6.136481 43 H 10.692809 5.131888 2.758351 4.519482 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607794 2.211026 0.000000 39 H 8.326329 4.659041 2.450596 0.000000 40 H 6.547828 6.333920 4.960889 4.306018 0.000000 41 H 4.114858 4.805120 4.303109 4.959284 2.478255 42 H 2.668563 7.062686 8.474452 10.385490 8.879468 43 H 3.314976 6.034965 7.673026 9.783342 9.040148 41 42 43 41 H 0.000000 42 H 6.513378 0.000000 43 H 6.670138 1.782829 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): 0.3167422 0.0585090 0.0553885 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 2805.6456823633 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000009 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2653. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3247 1795. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2653. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2836 2590. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 2 cycles NFock= 2 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 0.000000211 0.000000125 0.000000229 2 9 -0.000001568 -0.000000523 0.000000674 3 9 -0.000000616 -0.000000201 -0.000000479 4 8 -0.000000617 -0.000000187 -0.000000012 5 1 -0.000000469 -0.000000169 0.000000272 6 7 -0.000001495 -0.000000545 -0.000000695 7 7 -0.000001229 -0.000000414 -0.000000833 8 7 -0.000000960 -0.000000347 -0.000000712 9 7 0.000000563 0.000000048 -0.000000089 10 7 0.000002536 0.000000842 0.000000525 11 6 -0.000001544 -0.000000449 -0.000000813 12 6 -0.000001123 -0.000000371 -0.000000604 13 6 -0.000000578 -0.000000165 -0.000000569 14 6 -0.000000592 -0.000000111 0.000000014 15 6 -0.000000760 -0.000000298 -0.000000009 16 6 -0.000000963 -0.000000268 0.000000355 17 6 -0.000001310 -0.000000534 0.000000457 18 6 -0.000001449 -0.000000704 0.000000155 19 6 -0.000000967 0.000000411 0.000000080 20 6 -0.000000662 -0.000000637 -0.000000002 21 6 -0.000000171 -0.000000088 -0.000000018 22 6 0.000000241 0.000000224 -0.000000093 23 6 0.000000694 0.000000178 0.000000222 24 6 0.000000780 0.000000381 0.000000201 25 6 0.000001170 0.000000368 0.000000295 26 6 0.000001452 0.000000465 0.000000441 27 6 0.000001795 0.000000689 0.000000487 28 6 0.000001868 0.000000657 0.000000433 29 6 0.000001583 0.000000452 0.000000338 30 6 0.000001233 0.000000446 0.000000231 31 6 0.000002301 0.000000660 0.000000271 32 1 -0.000001805 -0.000000595 -0.000000935 33 1 -0.000000967 -0.000000301 -0.000000527 34 1 -0.000001054 -0.000000325 0.000000388 35 1 -0.000001495 -0.000000424 0.000000446 36 1 -0.000000075 -0.000000160 -0.000000251 37 1 0.000000843 0.000000260 0.000000442 38 1 0.000001406 0.000000455 0.000000466 39 1 0.000002034 0.000000665 0.000000554 40 1 0.000001662 0.000000509 0.000000174 41 1 0.000001026 0.000000324 0.000000084 42 1 -0.000000535 -0.000000223 -0.000000814 43 1 -0.000000395 -0.000000118 -0.000000778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002536 RMS 0.000000798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000062 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 25 67 DE= 3.64D-12 DEPred=-1.01D-12 R=-3.60D+00 Trust test=-3.60D+00 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00072 0.00271 0.00375 0.00515 0.00678 Eigenvalues --- 0.01144 0.01502 0.01553 0.01716 0.01798 Eigenvalues --- 0.01819 0.01841 0.01949 0.02072 0.02078 Eigenvalues --- 0.02091 0.02122 0.02138 0.02145 0.02180 Eigenvalues --- 0.02185 0.02188 0.02210 0.02217 0.02260 Eigenvalues --- 0.02368 0.02419 0.02447 0.02482 0.02508 Eigenvalues --- 0.02541 0.03681 0.04829 0.04990 0.05499 Eigenvalues --- 0.05602 0.06309 0.06690 0.07100 0.07403 Eigenvalues --- 0.07768 0.08491 0.09337 0.11246 0.12785 Eigenvalues --- 0.14998 0.15720 0.15735 0.15894 0.15986 Eigenvalues --- 0.16001 0.16003 0.16011 0.16045 0.16161 Eigenvalues --- 0.16182 0.16249 0.18857 0.21794 0.22068 Eigenvalues --- 0.22648 0.22992 0.23250 0.23703 0.23794 Eigenvalues --- 0.23893 0.24031 0.24273 0.24839 0.24965 Eigenvalues --- 0.25106 0.25222 0.25826 0.25927 0.26302 Eigenvalues --- 0.27636 0.28390 0.32180 0.33276 0.34297 Eigenvalues --- 0.34478 0.34847 0.34981 0.35243 0.35337 Eigenvalues --- 0.35365 0.35379 0.35450 0.35540 0.35825 Eigenvalues --- 0.35880 0.35955 0.36289 0.37025 0.39979 Eigenvalues --- 0.40709 0.40733 0.41374 0.42060 0.42523 Eigenvalues --- 0.43182 0.44061 0.44907 0.45702 0.46007 Eigenvalues --- 0.46672 0.46759 0.46908 0.47748 0.48870 Eigenvalues --- 0.49480 0.50847 0.51850 0.52477 0.52677 Eigenvalues --- 0.53720 0.53963 0.54475 0.55905 0.57231 Eigenvalues --- 0.59978 0.65650 1.26707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.32640622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.19591696D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59569 R5 1.82649 -0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 -0.00000 -0.00000 2.92586 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58819 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95353 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 -0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 -0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93545 A26 1.84575 0.00000 0.00000 -0.00001 -0.00001 1.84575 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 0.00000 0.00000 0.00000 0.00000 2.08158 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06680 A40 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15368 A43 2.22806 -0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 -0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23402 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 -0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00001 0.00001 3.08080 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00001 0.00001 3.13745 D5 -2.86443 0.00000 0.00000 0.00001 0.00001 -2.86442 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76029 D7 1.31301 -0.00000 0.00000 0.00001 0.00001 1.31302 D8 0.00214 0.00000 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0.00911 D27 -3.08021 -0.00000 0.00000 -0.00001 -0.00001 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97059 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 0.00000 0.00000 0.00000 0.00000 1.16569 D39 -0.04184 0.00000 0.00000 0.00001 0.00001 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00001 0.00001 -3.12760 D41 2.00500 0.00000 0.00000 0.00001 0.00001 2.00501 D42 -1.08076 -0.00000 0.00000 0.00001 0.00001 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17956 D44 1.01786 0.00000 0.00000 0.00001 0.00001 1.01786 D45 0.10032 -0.00000 0.00000 -0.00002 -0.00002 0.10031 D46 -3.03403 -0.00000 0.00000 -0.00001 -0.00001 -3.03404 D47 -1.94736 -0.00000 0.00000 -0.00002 -0.00002 -1.94738 D48 1.20147 -0.00000 0.00000 -0.00001 -0.00001 1.20146 D49 2.23810 -0.00000 0.00000 -0.00002 -0.00002 2.23808 D50 -0.89626 -0.00000 0.00000 -0.00001 -0.00001 -0.89627 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 0.00000 0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 0.00000 0.00000 -0.00000 -0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 -0.00000 -0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 -0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00001 0.00001 0.08285 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11795 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06588 D74 0.01649 -0.00000 0.00000 0.00001 0.00001 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 -0.00001 -0.00001 -3.13205 D78 -0.00019 -0.00000 0.00000 -0.00001 -0.00001 -0.00020 D79 -3.09277 -0.00000 0.00000 -0.00011 -0.00011 -3.09288 D80 0.04963 -0.00000 0.00000 -0.00010 -0.00010 0.04953 D81 0.05912 -0.00000 0.00000 -0.00011 -0.00011 0.05900 D82 -3.08167 -0.00000 0.00000 -0.00011 -0.00011 -3.08178 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00001 -0.00001 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00001 0.00001 3.13672 D94 -0.00361 0.00000 0.00000 0.00001 0.00001 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000452 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-2.073220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200667 5.357080 7.722685 2 9 0 -0.350358 7.417632 1.470796 3 9 0 2.953026 10.149577 4.813947 4 8 0 2.730552 5.925535 5.047791 5 1 0 1.785904 5.732418 4.980424 6 7 0 5.157762 6.088641 1.631110 7 7 0 4.905906 8.150359 2.525087 8 7 0 4.746087 7.199333 3.470532 9 7 0 1.883095 7.727617 8.746275 10 7 0 -0.105898 9.147201 15.942145 11 6 0 5.151217 7.434053 1.443914 12 6 0 4.894567 5.980249 2.920162 13 6 0 4.414750 7.548970 4.827978 14 6 0 2.915077 7.316998 5.135234 15 6 0 2.014600 8.094467 4.123527 16 6 0 1.193854 7.391034 3.236714 17 6 0 0.433577 8.105327 2.323419 18 6 0 0.416598 9.500889 2.307440 19 6 0 1.256324 10.198332 3.160853 20 6 0 2.045547 9.486259 4.024512 21 6 0 2.563454 7.842088 6.471012 22 6 0 2.206572 7.121615 7.593474 23 6 0 1.769048 5.504590 9.340604 24 6 0 1.643044 6.851165 9.725541 25 6 0 1.270529 7.320971 11.068312 26 6 0 1.069351 6.427813 12.128618 27 6 0 0.715270 6.893325 13.384747 28 6 0 0.558082 8.269112 13.595880 29 6 0 0.758960 9.171617 12.542480 30 6 0 1.112286 8.695753 11.291233 31 6 0 0.191956 8.753368 14.890227 32 1 0 5.338782 7.900905 0.486249 33 1 0 4.803970 5.067584 3.491051 34 1 0 1.168698 6.308288 3.199146 35 1 0 -0.299813 9.996126 1.651441 36 1 0 2.577600 8.920122 6.596198 37 1 0 1.618308 4.621555 9.947184 38 1 0 1.190526 5.359515 11.987045 39 1 0 0.561244 6.197744 14.202173 40 1 0 0.636883 10.236153 12.709751 41 1 0 1.269063 9.385419 10.469585 42 1 0 4.668683 8.597160 4.970076 43 1 0 4.999653 6.932040 5.514424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059725 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785495 4.951086 4.236355 0.000000 5 H 2.798733 4.440839 4.571781 0.966536 0.000000 6 N 6.810792 5.668448 5.610928 4.194241 4.765945 7 N 6.491206 5.410798 3.612408 4.005751 4.648606 8 N 5.287141 5.479082 3.704560 2.858791 3.632395 9 N 2.601545 7.616888 4.740658 4.200532 4.262851 10 N 9.340491 14.576388 11.584411 11.709464 11.636107 11 C 7.241722 5.501665 4.854197 4.595996 5.169894 12 C 5.541630 5.628140 4.973861 3.035252 3.737631 13 C 4.252749 5.830452 2.983284 2.349549 3.199052 14 C 3.323638 4.909306 2.850994 1.406366 1.951894 15 C 4.525688 3.617749 2.362372 2.463964 2.523063 16 C 5.027383 2.346010 3.632066 2.790901 2.478317 17 C 6.310907 1.347013 4.090148 4.177294 3.810402 18 C 7.048329 2.372372 3.624478 5.064293 4.818840 19 C 6.718617 3.629050 2.369366 4.898028 4.851359 20 C 5.545329 4.067068 1.373577 3.767637 3.882333 21 C 2.805987 5.802811 2.867426 2.393043 2.697618 22 C 1.769270 6.641739 4.177501 2.861060 2.989123 23 C 1.680986 8.371707 6.593051 4.419268 4.366160 24 C 2.560208 8.510896 6.059648 4.890891 4.877309 25 C 3.989391 9.733905 7.067453 6.350243 6.312803 26 C 4.673177 10.797429 8.420461 7.290404 7.217596 27 C 6.051892 11.972998 9.437656 8.631502 8.551410 28 C 6.758138 12.188845 9.294851 9.125887 9.064681 29 C 6.313448 11.264511 8.093241 8.402058 8.370626 30 C 5.006580 10.010689 6.888916 7.019506 7.004386 31 C 8.181892 13.496645 10.540604 10.550577 10.481937 32 H 8.287631 5.793893 5.429302 5.613610 6.125594 33 H 4.976718 6.014254 5.568006 2.731040 3.430592 34 H 4.736261 2.554480 4.532870 2.450179 1.971173 35 H 8.039475 2.585308 4.539378 6.106391 5.797547 36 H 3.755838 6.090989 2.197481 3.374687 3.660459 37 H 2.414235 9.140177 7.660980 5.190520 5.092230 38 H 4.382369 10.825971 8.803660 7.130590 7.041752 39 H 6.736333 12.822133 10.463096 9.411838 9.314342 40 H 7.149936 11.628963 8.228957 9.037174 9.019222 41 H 4.963956 9.352695 5.950286 6.595650 6.613805 42 H 4.915900 6.231133 2.319020 3.301511 4.064144 43 H 3.897594 6.723789 3.877098 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002203 6.929594 6.025717 0.000000 10 N 15.552062 14.357205 13.523205 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005703 15.516792 12 C 1.320105 2.205808 1.345778 6.787183 14.304065 13 C 3.592297 2.430270 1.440379 4.668430 12.104351 14 C 4.337901 3.386851 2.477433 3.777991 11.369489 15 C 4.484970 3.304208 2.947658 4.639145 12.053402 16 C 4.470656 3.855168 3.565077 5.562697 12.891914 17 C 5.183072 4.477100 4.553507 6.595213 13.669170 18 C 5.880434 4.693101 5.039287 6.837667 13.649295 19 C 5.869488 4.232947 4.611761 6.139561 12.896587 20 C 5.192116 3.494933 3.581877 5.041255 12.115017 21 C 5.764517 4.599178 3.765620 2.377565 9.926285 22 C 6.732484 5.833804 4.842915 1.341948 8.896675 23 C 8.441611 7.955579 6.796518 2.303928 7.769452 24 C 8.857455 8.011287 6.991082 1.335947 6.853958 25 C 10.280564 9.321510 8.355869 2.435663 5.383671 26 C 11.270662 10.483994 9.438012 3.713747 4.829003 27 C 12.590919 11.707852 10.706670 4.855439 3.506359 28 C 13.002586 11.894542 11.009382 5.056436 2.591692 29 C 12.161916 10.889825 10.103827 4.214260 3.508034 30 C 10.792631 9.567357 8.752550 2.829884 4.828951 31 C 14.407089 13.246949 12.392117 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955436 16.434188 33 H 2.151071 3.232178 2.132633 6.574546 13.992134 34 H 4.291808 4.220700 3.696663 5.770226 13.117472 35 H 6.712226 5.591925 6.049152 7.761951 14.317210 36 H 6.271094 4.752630 4.175313 2.554845 9.726225 37 H 9.156263 8.851456 7.640350 3.340646 7.706745 38 H 11.113775 10.541419 9.410523 4.073101 5.627619 39 H 13.385496 12.611230 11.562188 5.818472 3.488822 40 H 12.663984 11.238437 10.557982 4.853343 3.490833 41 H 10.203400 8.824231 8.115134 2.468833 5.647670 42 H 4.204826 2.496773 2.051474 4.772345 11.978542 43 H 3.976991 3.229431 2.076833 4.559685 11.819939 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317391 3.257579 1.548301 0.000000 15 C 4.177899 3.769909 2.560183 1.561687 0.000000 16 C 4.344733 3.973134 3.596003 2.563682 1.398169 17 C 4.845644 4.977197 4.736252 3.832180 2.395858 18 C 5.237758 5.729096 5.113543 4.359839 2.798179 19 C 5.075362 5.575568 4.446805 3.866746 2.434743 20 C 4.529484 4.650657 3.164138 2.587562 1.395654 21 C 5.668749 4.637787 2.492543 1.477722 2.423968 22 C 6.825367 5.510706 3.564638 2.565755 3.608853 23 C 8.804522 7.156619 5.616317 4.720524 5.829721 24 C 9.012901 7.592370 5.670574 4.786021 5.750340 25 C 10.377936 9.017956 6.991414 6.156782 7.027231 26 C 11.482031 9.981395 8.108515 7.287302 8.231203 27 C 12.749647 11.305210 9.345283 8.548282 9.428743 28 C 13.017853 11.747976 9.605654 8.834279 9.585271 29 C 12.061891 10.948839 8.689724 7.934466 8.579956 30 C 10.717954 9.578854 7.348131 6.561048 7.249256 31 C 14.392297 13.156261 10.978680 10.229294 10.939745 32 H 1.081783 3.132121 4.452899 5.275259 4.931273 33 H 3.148258 1.080315 2.845372 3.366172 4.164448 34 H 4.495403 3.750672 3.837869 2.795670 2.181849 35 H 6.026692 6.687189 6.189189 5.445186 3.883815 36 H 5.947935 5.246373 2.895130 2.195066 2.666979 37 H 9.627938 7.871401 6.526570 5.665853 6.792138 38 H 11.452004 9.813949 8.151170 7.331653 8.366240 39 H 13.615046 12.087545 10.225010 9.434121 10.358035 40 H 12.455924 11.492460 9.144154 8.431189 8.955901 41 H 10.017069 9.040644 6.715327 5.953405 6.518806 42 H 3.744259 3.331875 1.087830 2.177436 2.830814 43 H 4.104149 2.765348 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386485 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809017 2.399766 1.385597 0.000000 20 C 2.394990 2.720136 2.366860 1.369609 0.000000 21 C 3.541177 4.669924 4.969501 4.268211 2.992806 22 C 4.481020 5.646651 6.066885 5.478803 4.284268 23 C 6.414592 7.601854 8.201519 7.777109 6.647629 24 C 6.526722 7.604416 7.972040 7.378903 6.293446 25 C 7.832286 8.819798 9.068302 8.414708 7.409739 26 C 8.944789 9.967957 10.311421 9.729984 8.716856 27 C 10.171496 11.131095 11.383994 10.758430 9.803415 28 C 10.415736 11.274338 11.356327 10.634812 9.762432 29 C 9.484560 10.279691 10.246056 9.450737 8.620329 30 C 8.159915 9.012820 9.046588 8.269315 7.368928 31 C 11.775573 12.585825 12.606973 11.865877 11.047022 32 H 5.000546 5.241948 5.486765 5.394269 5.087048 33 H 4.300703 5.448998 6.348556 6.246550 5.236236 34 H 1.083690 2.129941 3.399043 3.891219 3.398470 35 H 3.395678 2.136477 1.090339 2.177332 3.375225 36 H 3.941953 4.849470 4.837423 3.896304 2.686477 37 H 7.271904 8.465344 9.144271 8.791232 7.676322 38 H 8.983060 10.074627 10.556737 10.065791 9.009051 39 H 11.048322 12.031623 12.345701 11.764293 10.798253 40 H 9.906732 10.604604 10.430589 9.569043 8.830631 41 H 7.503175 8.288346 8.207352 7.353812 6.492461 42 H 4.066168 5.018248 5.097704 4.181057 2.926676 43 H 4.459007 5.692817 6.155333 5.497314 4.179786 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406172 0.000000 25 C 4.803997 3.604222 2.555922 1.470550 0.000000 26 C 6.020052 4.726750 3.019095 2.506617 1.400876 27 C 7.219119 5.984559 4.403877 3.775226 2.420138 28 C 7.414015 6.329546 5.216934 4.262304 2.791980 29 C 6.471983 5.548941 4.971858 3.755162 2.420695 30 C 5.105797 4.165188 3.797342 2.477014 1.401699 31 C 8.794181 7.743637 6.621185 5.691925 4.221625 32 H 6.597219 7.805811 9.843015 10.006246 11.351963 33 H 4.647359 5.272133 6.604468 7.213978 8.658974 34 H 3.873370 4.587898 6.222850 6.566092 7.934713 35 H 6.005534 7.060632 9.142062 8.880122 9.914630 36 H 1.085370 2.089700 4.455488 3.866105 4.926004 37 H 4.832070 3.483720 1.081856 2.240736 2.943591 38 H 6.202800 4.841572 2.712819 2.746669 2.167436 39 H 8.153745 6.872812 5.057084 4.651610 3.403793 40 H 6.954501 6.191975 5.917823 4.623419 3.405013 41 H 4.477265 3.778325 4.072519 2.667565 2.149516 42 H 2.693498 3.888629 6.088792 5.900630 7.096801 43 H 2.770976 3.487074 5.207118 5.385803 6.700992 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449507 1.429646 2.451193 3.715251 32 H 12.487706 13.739117 13.958979 12.959251 11.629391 33 H 9.508163 10.859835 11.418621 10.730030 9.361355 34 H 8.930825 10.212460 10.597631 9.780819 8.437123 35 H 11.152520 12.179008 12.099099 10.973401 9.829068 36 H 6.252526 7.325338 7.314220 6.223260 4.923498 37 H 2.884887 4.218206 5.267042 5.308211 4.319909 38 H 1.084429 2.128852 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084490 2.147331 41 H 3.397014 3.874970 3.394902 2.145416 1.084123 42 H 8.300962 9.451943 9.560813 8.541500 7.253599 43 H 7.710322 8.960994 9.318006 8.508392 7.182884 31 32 33 34 35 31 C 0.000000 32 H 15.319632 0.000000 33 H 12.837324 4.164441 0.000000 34 H 11.983899 5.223585 3.852241 0.000000 35 H 13.306079 6.127102 7.329617 4.260524 0.000000 36 H 8.631919 6.781918 5.425929 4.510726 5.821332 37 H 6.598487 10.682011 7.213115 6.970168 10.068990 38 H 4.576444 12.487394 9.237105 8.838995 11.425584 39 H 2.672266 14.623686 11.576100 11.020337 13.141156 40 H 2.674152 13.303204 11.360595 10.303522 11.100506 41 H 4.593662 10.882711 8.935278 7.895448 8.977416 42 H 10.884617 4.586776 3.829324 4.541479 6.136481 43 H 10.692842 5.131886 2.758356 4.519491 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607808 2.211022 0.000000 39 H 8.326336 4.659043 2.450594 0.000000 40 H 6.547812 6.333931 4.960888 4.306018 0.000000 41 H 4.114838 4.805130 4.303110 4.959283 2.478254 42 H 2.668559 7.062706 8.474537 10.385560 8.879430 43 H 3.314973 6.034997 7.673142 9.783436 9.040113 41 42 43 41 H 0.000000 42 H 6.513322 0.000000 43 H 6.670081 1.782829 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): 0.3167411 0.0585091 0.0553887 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 2805.6462541766 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000102 -0.000058 0.000034 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 903 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 4.10D-15 for 1951 1834. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000280 0.000000005 0.000000066 2 9 -0.000001485 -0.000000401 0.000000768 3 9 -0.000000605 -0.000000203 -0.000000553 4 8 -0.000000229 -0.000000125 0.000000039 5 1 -0.000000789 -0.000000165 0.000000300 6 7 -0.000001703 -0.000000430 -0.000000769 7 7 -0.000000994 -0.000000416 -0.000000787 8 7 -0.000001268 -0.000000273 -0.000000726 9 7 0.000000465 0.000000274 0.000000274 10 7 0.000002586 0.000000778 0.000000353 11 6 -0.000001597 -0.000000563 -0.000000806 12 6 -0.000000702 -0.000000333 -0.000000519 13 6 -0.000000607 -0.000000245 -0.000000660 14 6 -0.000000619 -0.000000145 -0.000000431 15 6 -0.000000746 -0.000000335 0.000000046 16 6 -0.000001172 -0.000000399 0.000000208 17 6 -0.000001233 -0.000000193 0.000000492 18 6 -0.000001146 -0.000000344 0.000000377 19 6 -0.000001223 -0.000000982 -0.000000151 20 6 -0.000000815 0.000000153 -0.000000035 21 6 -0.000000023 -0.000000041 -0.000000347 22 6 0.000000133 -0.000000059 0.000000212 23 6 0.000000578 0.000000197 0.000000459 24 6 0.000000749 0.000000214 0.000000245 25 6 0.000001226 0.000000420 0.000000194 26 6 0.000001453 0.000000528 0.000000421 27 6 0.000001868 0.000000524 0.000000350 28 6 0.000001917 0.000000559 0.000000271 29 6 0.000001600 0.000000505 0.000000172 30 6 0.000001258 0.000000337 0.000000127 31 6 0.000002124 0.000000906 0.000000871 32 1 -0.000001806 -0.000000608 -0.000000934 33 1 -0.000000972 -0.000000381 -0.000000527 34 1 -0.000001050 -0.000000349 0.000000344 35 1 -0.000001456 -0.000000468 0.000000520 36 1 -0.000000084 0.000000099 -0.000000186 37 1 0.000000851 0.000000304 0.000000436 38 1 0.000001465 0.000000428 0.000000435 39 1 0.000002045 0.000000657 0.000000637 40 1 0.000001613 0.000000592 0.000000223 41 1 0.000000998 0.000000331 0.000000073 42 1 -0.000000538 -0.000000130 -0.000000756 43 1 -0.000000345 -0.000000225 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002586 RMS 0.000000802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 RMS 0.000000078 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 25 68 DE= -1.82D-11 DEPred=-2.07D-11 R= 8.77D-01 Trust test= 8.77D-01 RLast= 2.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 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 --- 0.00068 0.00243 0.00388 0.00519 0.00698 Eigenvalues --- 0.01146 0.01502 0.01553 0.01717 0.01798 Eigenvalues --- 0.01818 0.01842 0.01940 0.02070 0.02078 Eigenvalues --- 0.02088 0.02125 0.02139 0.02145 0.02181 Eigenvalues --- 0.02182 0.02188 0.02211 0.02218 0.02255 Eigenvalues --- 0.02366 0.02417 0.02448 0.02482 0.02509 Eigenvalues --- 0.02536 0.03680 0.04820 0.04987 0.05502 Eigenvalues --- 0.05753 0.06313 0.06694 0.07097 0.07402 Eigenvalues --- 0.07758 0.08491 0.09329 0.11332 0.12796 Eigenvalues --- 0.15026 0.15728 0.15745 0.15905 0.15991 Eigenvalues --- 0.16000 0.16003 0.16012 0.16045 0.16162 Eigenvalues --- 0.16190 0.16246 0.18902 0.21757 0.22068 Eigenvalues --- 0.22680 0.22995 0.23265 0.23715 0.23813 Eigenvalues --- 0.23904 0.24033 0.24265 0.24844 0.24965 Eigenvalues --- 0.25113 0.25223 0.25829 0.25926 0.26269 Eigenvalues --- 0.27636 0.28395 0.32169 0.33320 0.34311 Eigenvalues --- 0.34504 0.34840 0.34977 0.35241 0.35334 Eigenvalues --- 0.35366 0.35381 0.35450 0.35543 0.35823 Eigenvalues --- 0.35884 0.35960 0.36346 0.37057 0.40053 Eigenvalues --- 0.40645 0.40814 0.41297 0.42054 0.42523 Eigenvalues --- 0.43282 0.44313 0.44947 0.45729 0.45974 Eigenvalues --- 0.46672 0.46755 0.46918 0.47761 0.48809 Eigenvalues --- 0.49463 0.50855 0.51823 0.52481 0.52580 Eigenvalues --- 0.53744 0.54061 0.54501 0.55846 0.57248 Eigenvalues --- 0.59990 0.65684 1.26740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-5.38185245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51204 0.48796 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 -0.00000 0.00000 -0.00000 2.54549 R4 2.59569 -0.00000 -0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 -0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 -0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 -0.00000 0.00000 2.54315 R12 2.72192 -0.00000 -0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 -0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92586 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 -0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 -0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 -0.00000 0.00000 -0.00000 2.06044 R30 2.58819 -0.00000 -0.00000 0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 -0.00000 -0.00000 0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 -0.00000 0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 -0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 0.00000 2.64727 R37 2.64883 -0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 -0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 -0.00000 0.00000 2.64866 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 -0.00000 -0.00000 0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 -0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 -0.00000 0.00000 1.78742 A4 1.78572 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.703049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200643 5.357081 7.722681 2 9 0 -0.350340 7.417658 1.470768 3 9 0 2.953032 10.149578 4.813950 4 8 0 2.730529 5.925536 5.047787 5 1 0 1.785879 5.732427 4.980420 6 7 0 5.157764 6.088627 1.631121 7 7 0 4.905910 8.150346 2.525097 8 7 0 4.746084 7.199321 3.470542 9 7 0 1.883085 7.727619 8.746274 10 7 0 -0.105877 9.147195 15.942156 11 6 0 5.151222 7.434040 1.443925 12 6 0 4.894566 5.980237 2.920173 13 6 0 4.414741 7.548959 4.827986 14 6 0 2.915064 7.316998 5.135232 15 6 0 2.014599 8.094474 4.123520 16 6 0 1.193857 7.391048 3.236699 17 6 0 0.433591 8.105346 2.323399 18 6 0 0.416619 9.500908 2.307423 19 6 0 1.256342 10.198344 3.160844 20 6 0 2.045555 9.486267 4.024509 21 6 0 2.563440 7.842088 6.471010 22 6 0 2.206555 7.121616 7.593471 23 6 0 1.769029 5.504591 9.340601 24 6 0 1.643034 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069410 6.427816 12.128633 27 6 0 0.715335 6.893326 13.384765 28 6 0 0.558093 8.269109 13.595886 29 6 0 0.758909 9.171610 12.542472 30 6 0 1.112230 8.695749 11.291223 31 6 0 0.191972 8.753363 14.890236 32 1 0 5.338791 7.900891 0.486260 33 1 0 4.803966 5.067572 3.491062 34 1 0 1.168697 6.308301 3.199127 35 1 0 -0.299784 9.996150 1.651419 36 1 0 2.577590 8.920122 6.596197 37 1 0 1.618283 4.621557 9.947181 38 1 0 1.190633 5.359522 11.987070 39 1 0 0.561358 6.197747 14.202201 40 1 0 0.636790 10.236143 12.709734 41 1 0 1.268961 9.385412 10.469564 42 1 0 4.668682 8.597146 4.970088 43 1 0 4.999635 6.932022 5.514435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059738 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951085 4.236356 0.000000 5 H 2.798733 4.440843 4.571781 0.966537 0.000000 6 N 6.810788 5.668443 5.610932 4.194243 4.765951 7 N 6.491200 5.410785 3.612410 4.005749 4.648606 8 N 5.287136 5.479078 3.704564 2.858792 3.632399 9 N 2.601545 7.616906 4.740659 4.200532 4.262850 10 N 9.340490 14.576423 11.584414 11.709464 11.636108 11 C 7.241716 5.501652 4.854199 4.595994 5.169896 12 C 5.541627 5.628142 4.973866 3.035258 3.737641 13 C 4.252742 5.830450 2.983288 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525692 3.617749 2.362372 2.463963 2.523065 16 C 5.027393 2.346010 3.632066 2.790900 2.478322 17 C 6.310917 1.347013 4.090147 4.177294 3.810405 18 C 7.048338 2.372372 3.624478 5.064293 4.818842 19 C 6.718622 3.629049 2.369366 4.898027 4.851358 20 C 5.545332 4.067068 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641750 4.177501 2.861060 2.989122 23 C 1.680986 8.371727 6.593052 4.419268 4.366162 24 C 2.560208 8.510918 6.059648 4.890891 4.877309 25 C 3.989391 9.733932 7.067453 6.350243 6.312804 26 C 4.673176 10.797479 8.420459 7.290403 7.217606 27 C 6.051891 11.973049 9.437655 8.631502 8.551418 28 C 6.758137 12.188876 9.294854 9.125887 9.064682 29 C 6.313447 11.264520 8.093247 8.402058 8.370619 30 C 5.006579 10.010692 6.888921 7.019506 7.004377 31 C 8.181891 13.496678 10.540607 10.550577 10.481939 32 H 8.287625 5.793875 5.429303 5.613607 6.125594 33 H 4.976716 6.014263 5.568013 2.731050 3.430608 34 H 4.736272 2.554480 4.532870 2.450178 1.971180 35 H 8.039485 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090993 2.197481 3.374687 3.660457 37 H 2.414236 9.140199 7.660981 5.190521 5.092232 38 H 4.382367 10.826039 8.803654 7.130589 7.041769 39 H 6.736331 12.822198 10.463094 9.411839 9.314356 40 H 7.149936 11.628957 8.228966 9.037174 9.019210 41 H 4.963955 9.352674 5.950295 6.595649 6.613789 42 H 4.915893 6.231133 2.319025 3.301511 4.064145 43 H 3.897582 6.723787 3.877102 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929590 6.025713 0.000000 10 N 15.552056 14.357199 13.523198 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787180 14.304058 13 C 3.592297 2.430270 1.440379 4.668424 12.104342 14 C 4.337901 3.386848 2.477433 3.777991 11.369490 15 C 4.484970 3.304202 2.947658 4.639152 12.053414 16 C 4.470653 3.855158 3.565075 5.562710 12.891935 17 C 5.183070 4.477090 4.553505 6.595228 13.669199 18 C 5.880434 4.693094 5.039287 6.837681 13.649324 19 C 5.869490 4.232943 4.611762 6.139570 12.896607 20 C 5.192119 3.494931 3.581879 5.041261 12.115029 21 C 5.764518 4.599175 3.765620 2.377565 9.926286 22 C 6.732482 5.833799 4.842912 1.341949 8.896676 23 C 8.441606 7.955573 6.796511 2.303928 7.769450 24 C 8.857450 8.011280 6.991076 1.335947 6.853958 25 C 10.280558 9.321503 8.355862 2.435663 5.383672 26 C 11.270645 10.483975 9.437992 3.713745 4.829004 27 C 12.590904 11.707835 10.706652 4.855438 3.506360 28 C 13.002580 11.894536 11.009374 5.056437 2.591693 29 C 12.161919 10.889829 10.103831 4.214261 3.508034 30 C 10.792636 9.567362 8.752556 2.829886 4.828951 31 C 14.407083 13.246943 12.392110 6.454477 1.162047 32 H 2.151227 2.099160 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574546 13.992127 34 H 4.291801 4.220687 3.696658 5.770239 13.117494 35 H 6.712226 5.591918 6.049152 7.761966 14.317244 36 H 6.271096 4.752629 4.175314 2.554845 9.726227 37 H 9.156258 8.851450 7.640344 3.340646 7.706740 38 H 11.113748 10.541390 9.410491 4.073098 5.627620 39 H 13.385474 12.611207 11.562162 5.818471 3.488823 40 H 12.663994 11.238450 10.557995 4.853345 3.490832 41 H 10.203414 8.824247 8.115152 2.468837 5.647671 42 H 4.204827 2.496776 2.051474 4.772338 11.978532 43 H 3.976989 3.229433 2.076833 4.559676 11.819924 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548301 0.000000 15 C 4.177895 3.769914 2.560184 1.561687 0.000000 16 C 4.344724 3.973137 3.596001 2.563682 1.398169 17 C 4.845634 4.977200 4.736251 3.832180 2.395859 18 C 5.237752 5.729101 5.113543 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434742 20 C 4.529483 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423970 22 C 6.825364 5.510705 3.564634 2.565755 3.608858 23 C 8.804516 7.156614 5.616309 4.720524 5.829728 24 C 9.012895 7.592365 5.670565 4.786020 5.750348 25 C 10.377930 9.017950 6.991405 6.156783 7.027240 26 C 11.482015 9.981377 8.108492 7.287300 8.231219 27 C 12.749632 11.305193 9.345262 8.548280 9.428759 28 C 13.017847 11.747970 9.605645 8.834280 9.585282 29 C 12.061894 10.948843 8.689729 7.934469 8.579961 30 C 10.717958 9.578859 7.348138 6.561051 7.249259 31 C 14.392291 13.156254 10.978672 10.229295 10.939757 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495390 3.750672 3.837866 2.795670 2.181849 35 H 6.026685 6.687194 6.189190 5.445186 3.883816 36 H 5.947935 5.246376 2.895131 2.195066 2.666981 37 H 9.627932 7.871396 6.526562 5.665853 6.792145 38 H 11.451977 9.813920 8.151134 7.331647 8.366259 39 H 13.615024 12.087521 10.224981 9.434118 10.358055 40 H 12.455935 11.492472 9.144169 8.431194 8.955902 41 H 10.017083 9.040660 6.715348 5.953410 6.518801 42 H 3.744260 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765344 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809016 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541181 4.669928 4.969505 4.268213 2.992807 22 C 4.481029 5.646661 6.066894 5.478808 4.284272 23 C 6.414606 7.601871 8.201534 7.777118 6.647635 24 C 6.526737 7.604434 7.972057 7.378914 6.293452 25 C 7.832303 8.819820 9.068323 8.414722 7.409747 26 C 8.944820 9.967998 10.311459 9.730008 8.716869 27 C 10.171527 11.131136 11.384033 10.758457 9.803429 28 C 10.415755 11.274364 11.356353 10.634830 9.762443 29 C 9.484566 10.279698 10.246064 9.450744 8.620334 30 C 8.159918 9.012823 9.046591 8.269318 7.368931 31 C 11.775594 12.585853 12.607001 11.865896 11.047034 32 H 5.000533 5.241933 5.486754 5.394263 5.087044 33 H 4.300712 5.449007 6.348566 6.246559 5.236245 34 H 1.083690 2.129941 3.399043 3.891218 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941956 4.849473 4.837426 3.896306 2.686478 37 H 7.271918 8.465361 9.144286 8.791241 7.676328 38 H 8.983101 10.074680 10.556786 10.065822 9.009067 39 H 11.048361 12.031675 12.345751 11.764325 10.798270 40 H 9.906729 10.604599 10.430586 9.569042 8.830633 41 H 7.503164 8.288330 8.207336 7.353802 6.492458 42 H 4.066168 5.018249 5.097707 4.181060 2.926679 43 H 4.459005 5.692815 6.155334 5.497316 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471987 5.548942 4.971856 3.755162 2.420694 30 C 5.105800 4.165190 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597216 7.805807 9.843008 10.006240 11.351957 33 H 4.647363 5.272135 6.604463 7.213974 8.658969 34 H 3.873374 4.587908 6.222866 6.566108 7.934732 35 H 6.005538 7.060642 9.142079 8.880141 9.914653 36 H 1.085370 2.089700 4.455488 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712818 2.746668 2.167436 39 H 8.153742 6.872810 5.057083 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477272 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888624 6.088782 5.900620 7.096790 43 H 2.770975 3.487067 5.207103 5.385788 6.700977 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487690 13.739103 13.958974 12.959255 11.629395 33 H 9.508144 10.859818 11.418614 10.730034 9.361361 34 H 8.930858 10.212493 10.597651 9.780826 8.437127 35 H 11.152565 12.179055 12.099129 10.973410 9.829071 36 H 6.252523 7.325336 7.314221 6.223265 4.923503 37 H 2.884886 4.218203 5.267038 5.308205 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147331 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300934 9.451917 9.560802 8.541506 7.253607 43 H 7.710286 8.960961 9.317991 8.508397 7.182891 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837317 4.164441 0.000000 34 H 11.983921 5.223569 3.852248 0.000000 35 H 13.306112 6.127090 7.329627 4.260524 0.000000 36 H 8.631921 6.781917 5.425934 4.510729 5.821335 37 H 6.598483 10.682005 7.213111 6.970184 10.069007 38 H 4.576445 12.487369 9.237075 8.839039 11.425644 39 H 2.672267 14.623666 11.576076 11.020378 13.141216 40 H 2.674152 13.303215 11.360607 10.303520 11.100500 41 H 4.593662 10.882724 8.935295 7.895437 8.977396 42 H 10.884607 4.586778 3.829323 4.541476 6.136484 43 H 10.692827 5.131888 2.758351 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607800 2.211023 0.000000 39 H 8.326333 4.659041 2.450595 0.000000 40 H 6.547820 6.333925 4.960889 4.306018 0.000000 41 H 4.114848 4.805125 4.303109 4.959284 2.478254 42 H 2.668560 7.062697 8.474494 10.385525 8.879447 43 H 3.314974 6.034984 7.673086 9.783392 9.040131 41 42 43 41 H 0.000000 42 H 6.513348 0.000000 43 H 6.670109 1.782829 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): 0.3167416 0.0585091 0.0553886 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 2805.6459688389 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000050 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1002. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2615 2482. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1002. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3462 1165. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000228 0.000000036 0.000000169 2 9 -0.000001501 -0.000000458 0.000000758 3 9 -0.000000570 -0.000000195 -0.000000451 4 8 -0.000000475 -0.000000166 -0.000000011 5 1 -0.000000604 -0.000000180 0.000000272 6 7 -0.000001486 -0.000000451 -0.000000693 7 7 -0.000001233 -0.000000397 -0.000000830 8 7 -0.000000977 -0.000000306 -0.000000656 9 7 0.000000488 0.000000224 0.000000144 10 7 0.000002551 0.000000823 0.000000475 11 6 -0.000001538 -0.000000550 -0.000000832 12 6 -0.000001126 -0.000000381 -0.000000664 13 6 -0.000000592 -0.000000207 -0.000000674 14 6 -0.000000436 -0.000000180 -0.000000269 15 6 -0.000000788 -0.000000226 0.000000001 16 6 -0.000001080 -0.000000378 0.000000251 17 6 -0.000001294 -0.000000353 0.000000413 18 6 -0.000001195 -0.000000256 0.000000412 19 6 -0.000001098 -0.000000737 -0.000000029 20 6 -0.000000863 -0.000000051 -0.000000193 21 6 -0.000000098 -0.000000032 -0.000000218 22 6 0.000000161 -0.000000009 0.000000119 23 6 0.000000674 0.000000246 0.000000341 24 6 0.000000802 0.000000200 0.000000219 25 6 0.000001162 0.000000400 0.000000265 26 6 0.000001460 0.000000484 0.000000398 27 6 0.000001825 0.000000528 0.000000457 28 6 0.000001895 0.000000583 0.000000355 29 6 0.000001607 0.000000561 0.000000188 30 6 0.000001249 0.000000369 0.000000171 31 6 0.000002211 0.000000783 0.000000578 32 1 -0.000001807 -0.000000596 -0.000000910 33 1 -0.000000974 -0.000000334 -0.000000500 34 1 -0.000001044 -0.000000342 0.000000402 35 1 -0.000001456 -0.000000495 0.000000491 36 1 -0.000000088 0.000000046 -0.000000232 37 1 0.000000841 0.000000290 0.000000411 38 1 0.000001423 0.000000473 0.000000481 39 1 0.000002044 0.000000673 0.000000593 40 1 0.000001635 0.000000551 0.000000204 41 1 0.000001005 0.000000328 0.000000093 42 1 -0.000000544 -0.000000165 -0.000000786 43 1 -0.000000395 -0.000000152 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002551 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000033 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 25 69 DE= -6.82D-12 DEPred=-1.70D-11 R= 4.01D-01 Trust test= 4.01D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 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 --- 0.00069 0.00259 0.00380 0.00518 0.00682 Eigenvalues --- 0.01145 0.01504 0.01553 0.01717 0.01798 Eigenvalues --- 0.01816 0.01842 0.01945 0.02071 0.02078 Eigenvalues --- 0.02091 0.02124 0.02139 0.02145 0.02181 Eigenvalues --- 0.02183 0.02188 0.02211 0.02217 0.02258 Eigenvalues --- 0.02369 0.02419 0.02449 0.02483 0.02509 Eigenvalues --- 0.02540 0.03693 0.04823 0.04989 0.05500 Eigenvalues --- 0.05712 0.06305 0.06690 0.07094 0.07397 Eigenvalues --- 0.07768 0.08491 0.09326 0.11275 0.12783 Eigenvalues --- 0.14980 0.15730 0.15741 0.15898 0.15991 Eigenvalues --- 0.16000 0.16003 0.16011 0.16046 0.16157 Eigenvalues --- 0.16187 0.16248 0.18894 0.21761 0.22069 Eigenvalues --- 0.22670 0.22993 0.23256 0.23718 0.23805 Eigenvalues --- 0.23897 0.24038 0.24264 0.24845 0.24966 Eigenvalues --- 0.25109 0.25228 0.25833 0.25954 0.26280 Eigenvalues --- 0.27637 0.28390 0.32160 0.33270 0.34312 Eigenvalues --- 0.34489 0.34840 0.34977 0.35243 0.35336 Eigenvalues --- 0.35366 0.35381 0.35450 0.35544 0.35822 Eigenvalues --- 0.35884 0.35957 0.36330 0.37048 0.40046 Eigenvalues --- 0.40702 0.40812 0.41313 0.42053 0.42524 Eigenvalues --- 0.43306 0.44269 0.44942 0.45721 0.45968 Eigenvalues --- 0.46680 0.46761 0.46917 0.47781 0.48809 Eigenvalues --- 0.49477 0.50823 0.51853 0.52477 0.52642 Eigenvalues --- 0.53724 0.54074 0.54494 0.55843 0.57244 Eigenvalues --- 0.59982 0.65655 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-7.08999141D-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= 6.86325579D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 -0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 -0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 -0.00000 -0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08158 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06680 0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15368 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 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2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00000 -0.00000 -2.86443 D6 -0.76029 0.00000 0.00000 -0.00000 -0.00000 -0.76030 D7 1.31301 -0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 0.00000 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0.00000 0.00000 0.00000 0.00000 0.10032 D46 -3.03404 0.00000 0.00000 0.00000 0.00000 -3.03404 D47 -1.94737 0.00000 0.00000 0.00000 0.00000 -1.94737 D48 1.20146 0.00000 0.00000 0.00000 0.00000 1.20146 D49 2.23809 -0.00000 0.00000 0.00000 0.00000 2.23809 D50 -0.89627 -0.00000 0.00000 0.00000 0.00000 -0.89627 D51 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10972 D52 -0.02717 0.00000 0.00000 0.00000 0.00000 -0.02717 D53 -0.02177 0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 0.00000 0.00000 -0.00000 -0.00000 3.06078 D55 0.05296 0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 -0.00000 0.00000 -0.00000 -0.00000 -3.12592 D57 -3.03383 0.00000 0.00000 0.00000 0.00000 -3.03383 D58 0.07048 -0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 0.00000 0.00000 0.00000 0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13903 D63 -3.10806 -0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05060 D69 3.06273 -0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 -0.00000 -0.00000 0.08284 D72 -3.11796 -0.00000 0.00000 -0.00000 -0.00000 -3.11796 D73 -3.06589 -0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 -0.00000 0.00000 -0.00000 -0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13205 0.00000 0.00000 -0.00000 -0.00000 -3.13205 D78 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D79 -3.09282 -0.00000 0.00000 -0.00000 -0.00000 -3.09283 D80 0.04958 -0.00000 0.00000 -0.00000 -0.00000 0.04957 D81 0.05906 -0.00000 0.00000 -0.00000 -0.00000 0.05905 D82 -3.08173 -0.00000 0.00000 -0.00000 -0.00000 -3.08173 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 0.00000 0.00000 -0.00000 -0.00000 -3.13515 D87 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 -0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.011891D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200645 5.357080 7.722682 2 9 0 -0.350339 7.417656 1.470768 3 9 0 2.953031 10.149578 4.813950 4 8 0 2.730529 5.925536 5.047787 5 1 0 1.785879 5.732427 4.980421 6 7 0 5.157764 6.088629 1.631121 7 7 0 4.905909 8.150347 2.525097 8 7 0 4.746084 7.199321 3.470542 9 7 0 1.883085 7.727618 8.746275 10 7 0 -0.105877 9.147196 15.942155 11 6 0 5.151222 7.434041 1.443925 12 6 0 4.894566 5.980238 2.920172 13 6 0 4.414741 7.548959 4.827986 14 6 0 2.915064 7.316998 5.135232 15 6 0 2.014599 8.094473 4.123520 16 6 0 1.193857 7.391047 3.236698 17 6 0 0.433591 8.105345 2.323399 18 6 0 0.416618 9.500907 2.307423 19 6 0 1.256341 10.198342 3.160843 20 6 0 2.045554 9.486266 4.024508 21 6 0 2.563440 7.842088 6.471010 22 6 0 2.206555 7.121616 7.593472 23 6 0 1.769031 5.504591 9.340602 24 6 0 1.643035 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069406 6.427815 12.128633 27 6 0 0.715331 6.893326 13.384764 28 6 0 0.558093 8.269109 13.595886 29 6 0 0.758913 9.171611 12.542472 30 6 0 1.112234 8.695749 11.291223 31 6 0 0.191972 8.753364 14.890236 32 1 0 5.338791 7.900893 0.486260 33 1 0 4.803966 5.067573 3.491061 34 1 0 1.168698 6.308301 3.199127 35 1 0 -0.299785 9.996149 1.651419 36 1 0 2.577588 8.920122 6.596197 37 1 0 1.618286 4.621556 9.947182 38 1 0 1.190626 5.359522 11.987069 39 1 0 0.561351 6.197747 14.202200 40 1 0 0.636796 10.236144 12.709735 41 1 0 1.268968 9.385412 10.469565 42 1 0 4.668682 8.597146 4.970089 43 1 0 4.999635 6.932023 5.514435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059740 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440844 4.571781 0.966537 0.000000 6 N 6.810788 5.668442 5.610932 4.194243 4.765953 7 N 6.491200 5.410786 3.612409 4.005749 4.648607 8 N 5.287136 5.479078 3.704564 2.858792 3.632400 9 N 2.601545 7.616906 4.740660 4.200533 4.262850 10 N 9.340491 14.576424 11.584414 11.709465 11.636108 11 C 7.241717 5.501652 4.854199 4.595994 5.169897 12 C 5.541627 5.628142 4.973866 3.035257 3.737642 13 C 4.252742 5.830450 2.983289 2.349550 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525693 3.617749 2.362372 2.463963 2.523065 16 C 5.027394 2.346010 3.632067 2.790900 2.478322 17 C 6.310919 1.347013 4.090148 4.177294 3.810406 18 C 7.048339 2.372372 3.624478 5.064293 4.818842 19 C 6.718623 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641751 4.177502 2.861061 2.989122 23 C 1.680987 8.371729 6.593053 4.419269 4.366162 24 C 2.560208 8.510919 6.059649 4.890892 4.877309 25 C 3.989391 9.733933 7.067454 6.350243 6.312804 26 C 4.673176 10.797479 8.420460 7.290404 7.217605 27 C 6.051891 11.973049 9.437655 8.631503 8.551417 28 C 6.758138 12.188877 9.294854 9.125888 9.064682 29 C 6.313447 11.264522 8.093246 8.402059 8.370619 30 C 5.006579 10.010694 6.888921 7.019506 7.004377 31 C 8.181891 13.496679 10.540608 10.550578 10.481938 32 H 8.287626 5.793874 5.429303 5.613607 6.125595 33 H 4.976716 6.014262 5.568013 2.731050 3.430608 34 H 4.736273 2.554480 4.532870 2.450178 1.971181 35 H 8.039486 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090993 2.197482 3.374687 3.660456 37 H 2.414236 9.140200 7.660982 5.190522 5.092232 38 H 4.382367 10.826037 8.803655 7.130590 7.041768 39 H 6.736332 12.822197 10.463095 9.411840 9.314354 40 H 7.149936 11.628960 8.228965 9.037174 9.019210 41 H 4.963955 9.352678 5.950295 6.595649 6.613789 42 H 4.915893 6.231133 2.319026 3.301511 4.064145 43 H 3.897582 6.723786 3.877103 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929590 6.025713 0.000000 10 N 15.552057 14.357199 13.523198 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787181 14.304059 13 C 3.592297 2.430270 1.440379 4.668424 12.104342 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484970 3.304203 2.947658 4.639153 12.053414 16 C 4.470652 3.855158 3.565075 5.562710 12.891936 17 C 5.183069 4.477090 4.553505 6.595229 13.669199 18 C 5.880433 4.693094 5.039287 6.837682 13.649324 19 C 5.869489 4.232943 4.611761 6.139571 12.896607 20 C 5.192119 3.494931 3.581879 5.041261 12.115029 21 C 5.764518 4.599175 3.765620 2.377565 9.926286 22 C 6.732483 5.833800 4.842912 1.341949 8.896676 23 C 8.441606 7.955573 6.796511 2.303928 7.769451 24 C 8.857450 8.011280 6.991076 1.335947 6.853958 25 C 10.280559 9.321503 8.355862 2.435663 5.383672 26 C 11.270646 10.483976 9.437993 3.713745 4.829004 27 C 12.590905 11.707836 10.706653 4.855438 3.506360 28 C 13.002580 11.894536 11.009374 5.056437 2.591693 29 C 12.161918 10.889828 10.103830 4.214261 3.508034 30 C 10.792635 9.567361 8.752555 2.829886 4.828951 31 C 14.407083 13.246943 12.392111 6.454477 1.162047 32 H 2.151227 2.099160 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574546 13.992127 34 H 4.291800 4.220688 3.696657 5.770239 13.117494 35 H 6.712225 5.591918 6.049152 7.761967 14.317244 36 H 6.271096 4.752629 4.175314 2.554845 9.726227 37 H 9.156259 8.851450 7.640344 3.340646 7.706741 38 H 11.113750 10.541392 9.410493 4.073098 5.627620 39 H 13.385476 12.611208 11.562164 5.818471 3.488823 40 H 12.663993 11.238448 10.557994 4.853345 3.490833 41 H 10.203412 8.824245 8.115150 2.468836 5.647671 42 H 4.204827 2.496776 2.051474 4.772338 11.978531 43 H 3.976989 3.229433 2.076833 4.559676 11.819924 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177895 3.769914 2.560184 1.561687 0.000000 16 C 4.344724 3.973137 3.596001 2.563682 1.398170 17 C 4.845634 4.977199 4.736251 3.832180 2.395859 18 C 5.237752 5.729100 5.113544 4.359839 2.798179 19 C 5.075359 5.575572 4.446806 3.866745 2.434741 20 C 4.529482 4.650662 3.164140 2.587562 1.395654 21 C 5.668748 4.637789 2.492542 1.477722 2.423970 22 C 6.825364 5.510705 3.564634 2.565756 3.608859 23 C 8.804516 7.156614 5.616309 4.720524 5.829729 24 C 9.012895 7.592365 5.670565 4.786021 5.750349 25 C 10.377930 9.017950 6.991405 6.156783 7.027240 26 C 11.482016 9.981378 8.108493 7.287301 8.231219 27 C 12.749633 11.305194 9.345263 8.548281 9.428759 28 C 13.017847 11.747970 9.605645 8.834280 9.585282 29 C 12.061894 10.948842 8.689728 7.934468 8.579961 30 C 10.717957 9.578858 7.348137 6.561050 7.249260 31 C 14.392291 13.156255 10.978672 10.229295 10.939757 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495390 3.750671 3.837866 2.795669 2.181849 35 H 6.026685 6.687194 6.189190 5.445186 3.883816 36 H 5.947935 5.246376 2.895131 2.195067 2.666981 37 H 9.627932 7.871397 6.526562 5.665854 6.792146 38 H 11.451979 9.813922 8.151136 7.331648 8.366259 39 H 13.615026 12.087523 10.224983 9.434119 10.358055 40 H 12.455934 11.492470 9.144167 8.431193 8.955902 41 H 10.017082 9.040659 6.715345 5.953410 6.518802 42 H 3.744260 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541181 4.669929 4.969505 4.268213 2.992807 22 C 4.481030 5.646662 6.066895 5.478809 4.284273 23 C 6.414607 7.601872 8.201535 7.777118 6.647635 24 C 6.526738 7.604435 7.972058 7.378914 6.293453 25 C 7.832304 8.819821 9.068323 8.414722 7.409748 26 C 8.944820 9.967998 10.311459 9.730008 8.716870 27 C 10.171527 11.131135 11.384033 10.758456 9.803429 28 C 10.415756 11.274365 11.356353 10.634830 9.762443 29 C 9.484567 10.279700 10.246065 9.450745 8.620334 30 C 8.159919 9.012825 9.046593 8.269319 7.368932 31 C 11.775594 12.585853 12.607001 11.865896 11.047034 32 H 5.000533 5.241933 5.486754 5.394263 5.087044 33 H 4.300712 5.449007 6.348565 6.246558 5.236244 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896305 2.686478 37 H 7.271919 8.465362 9.144287 8.791242 7.676329 38 H 8.983100 10.074680 10.556785 10.065821 9.009067 39 H 11.048360 12.031674 12.345750 11.764325 10.798270 40 H 9.906731 10.604602 10.430588 9.569044 8.830633 41 H 7.503166 8.288332 8.207339 7.353804 6.492458 42 H 4.066168 5.018249 5.097707 4.181060 2.926680 43 H 4.459005 5.692815 6.155334 5.497316 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971856 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221626 32 H 6.597216 7.805807 9.843009 10.006241 11.351957 33 H 4.647363 5.272135 6.604464 7.213974 8.658969 34 H 3.873374 4.587908 6.222867 6.566109 7.934732 35 H 6.005538 7.060643 9.142080 8.880142 9.914654 36 H 1.085371 2.089700 4.455489 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202795 4.841568 2.712818 2.746668 2.167436 39 H 8.153743 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477271 3.778327 4.072517 2.667565 2.149516 42 H 2.693496 3.888624 6.088782 5.900620 7.096790 43 H 2.770975 3.487066 5.207103 5.385788 6.700977 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487691 13.739104 13.958974 12.959254 11.629394 33 H 9.508146 10.859819 11.418615 10.730034 9.361361 34 H 8.930858 10.212493 10.597652 9.780827 8.437128 35 H 11.152565 12.179054 12.099129 10.973411 9.829073 36 H 6.252523 7.325336 7.314221 6.223264 4.923503 37 H 2.884886 4.218203 5.267039 5.308206 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300935 9.451918 9.560802 8.541504 7.253605 43 H 7.710287 8.960962 9.317991 8.508395 7.182889 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837318 4.164441 0.000000 34 H 11.983921 5.223569 3.852247 0.000000 35 H 13.306112 6.127090 7.329626 4.260524 0.000000 36 H 8.631921 6.781917 5.425934 4.510729 5.821335 37 H 6.598484 10.682005 7.213112 6.970186 10.069008 38 H 4.576446 12.487371 9.237078 8.839038 11.425642 39 H 2.672267 14.623667 11.576078 11.020378 13.141215 40 H 2.674152 13.303213 11.360606 10.303521 11.100502 41 H 4.593663 10.882722 8.935293 7.895439 8.977399 42 H 10.884606 4.586778 3.829323 4.541476 6.136484 43 H 10.692827 5.131888 2.758351 4.519486 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607801 2.211023 0.000000 39 H 8.326333 4.659042 2.450595 0.000000 40 H 6.547819 6.333926 4.960889 4.306018 0.000000 41 H 4.114847 4.805125 4.303109 4.959284 2.478254 42 H 2.668560 7.062696 8.474497 10.385527 8.879445 43 H 3.314975 6.034983 7.673089 9.783394 9.040128 41 42 43 41 H 0.000000 42 H 6.513345 0.000000 43 H 6.670106 1.782829 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): 0.3167415 0.0585090 0.0553886 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 2805.6458919998 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000004 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2353 1845. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 1951 1834. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 2 cycles NFock= 2 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 0.000000232 0.000000097 0.000000137 2 9 -0.000001539 -0.000000495 0.000000723 3 9 -0.000000562 -0.000000212 -0.000000445 4 8 -0.000000504 -0.000000141 -0.000000001 5 1 -0.000000575 -0.000000176 0.000000274 6 7 -0.000001490 -0.000000471 -0.000000733 7 7 -0.000001232 -0.000000400 -0.000000805 8 7 -0.000000974 -0.000000298 -0.000000702 9 7 0.000000513 0.000000263 0.000000099 10 7 0.000002560 0.000000811 0.000000455 11 6 -0.000001538 -0.000000546 -0.000000820 12 6 -0.000001118 -0.000000373 -0.000000608 13 6 -0.000000594 -0.000000209 -0.000000634 14 6 -0.000000467 -0.000000222 -0.000000255 15 6 -0.000000765 -0.000000153 0.000000029 16 6 -0.000001057 -0.000000410 0.000000276 17 6 -0.000001278 -0.000000283 0.000000424 18 6 -0.000001153 -0.000000172 0.000000449 19 6 -0.000001071 -0.000000886 0.000000006 20 6 -0.000000942 -0.000000017 -0.000000281 21 6 -0.000000103 -0.000000010 -0.000000165 22 6 0.000000194 -0.000000026 0.000000015 23 6 0.000000663 0.000000203 0.000000337 24 6 0.000000772 0.000000220 0.000000260 25 6 0.000001168 0.000000403 0.000000299 26 6 0.000001481 0.000000495 0.000000395 27 6 0.000001848 0.000000486 0.000000453 28 6 0.000001908 0.000000567 0.000000303 29 6 0.000001590 0.000000592 0.000000156 30 6 0.000001232 0.000000365 0.000000166 31 6 0.000002184 0.000000824 0.000000670 32 1 -0.000001807 -0.000000594 -0.000000919 33 1 -0.000000971 -0.000000328 -0.000000508 34 1 -0.000001048 -0.000000350 0.000000398 35 1 -0.000001468 -0.000000507 0.000000482 36 1 -0.000000086 0.000000003 -0.000000231 37 1 0.000000836 0.000000252 0.000000445 38 1 0.000001434 0.000000462 0.000000479 39 1 0.000002053 0.000000675 0.000000604 40 1 0.000001621 0.000000548 0.000000208 41 1 0.000000991 0.000000329 0.000000093 42 1 -0.000000547 -0.000000177 -0.000000794 43 1 -0.000000394 -0.000000140 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002560 RMS 0.000000796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000045 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 25 70 Trust test= 0.00D+00 RLast= 9.17D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 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 --- 0.00071 0.00238 0.00387 0.00520 0.00688 Eigenvalues --- 0.01145 0.01502 0.01554 0.01717 0.01798 Eigenvalues --- 0.01812 0.01842 0.01938 0.02070 0.02078 Eigenvalues --- 0.02088 0.02127 0.02139 0.02145 0.02181 Eigenvalues --- 0.02182 0.02188 0.02211 0.02218 0.02257 Eigenvalues --- 0.02369 0.02418 0.02450 0.02483 0.02508 Eigenvalues --- 0.02537 0.03691 0.04817 0.04992 0.05500 Eigenvalues --- 0.05746 0.06306 0.06690 0.07082 0.07400 Eigenvalues --- 0.07749 0.08491 0.09318 0.11316 0.12795 Eigenvalues --- 0.14981 0.15726 0.15752 0.15900 0.15997 Eigenvalues --- 0.16000 0.16005 0.16011 0.16047 0.16153 Eigenvalues --- 0.16189 0.16248 0.18910 0.21730 0.22069 Eigenvalues --- 0.22665 0.22997 0.23275 0.23731 0.23817 Eigenvalues --- 0.23897 0.24042 0.24261 0.24850 0.24968 Eigenvalues --- 0.25108 0.25224 0.25837 0.25961 0.26266 Eigenvalues --- 0.27636 0.28401 0.32134 0.33337 0.34316 Eigenvalues --- 0.34515 0.34822 0.34977 0.35241 0.35336 Eigenvalues --- 0.35367 0.35383 0.35450 0.35545 0.35826 Eigenvalues --- 0.35884 0.35964 0.36348 0.37064 0.40067 Eigenvalues --- 0.40665 0.40856 0.41311 0.42049 0.42525 Eigenvalues --- 0.43366 0.44333 0.45023 0.45744 0.45939 Eigenvalues --- 0.46692 0.46761 0.46927 0.47787 0.48814 Eigenvalues --- 0.49488 0.50858 0.51827 0.52478 0.52607 Eigenvalues --- 0.53660 0.54136 0.54493 0.55818 0.57246 Eigenvalues --- 0.59993 0.65731 1.26761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.93429819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.05414353D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 -0.00000 0.00000 0.00001 0.00001 1.84576 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 -0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 -0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 -0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00001 -0.00001 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00001 -0.00001 3.13743 D5 -2.86443 0.00000 0.00000 -0.00001 -0.00001 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00002 -0.00002 -0.76031 D7 1.31301 -0.00000 0.00000 -0.00001 -0.00001 1.31300 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 0.00000 0.00000 -0.00000 -0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 -0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00001 0.00001 -3.08020 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00798 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 -0.00000 -0.00000 1.14852 D31 -0.97058 -0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00001 -0.00001 -3.01490 D33 -3.04483 0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00001 -0.00001 -0.92507 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16569 -0.00000 0.00000 -0.00001 -0.00001 1.16568 D39 -0.04184 0.00000 0.00000 -0.00001 -0.00001 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00001 -0.00001 -3.12761 D41 2.00500 0.00000 0.00000 -0.00001 -0.00001 2.00499 D42 -1.08076 0.00000 0.00000 -0.00001 -0.00001 -1.08077 D43 -2.17956 0.00000 0.00000 -0.00001 -0.00001 -2.17958 D44 1.01786 0.00000 0.00000 -0.00001 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0.00011 0.00011 0.05917 D82 -3.08173 0.00000 0.00000 0.00011 0.00011 -3.08162 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00726 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00219 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00001 -0.00001 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000492 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-2.036977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200596 5.357086 7.722673 2 9 0 -0.350291 7.417710 1.470690 3 9 0 2.953033 10.149584 4.813958 4 8 0 2.730471 5.925544 5.047779 5 1 0 1.785818 5.732449 4.980411 6 7 0 5.157765 6.088591 1.631156 7 7 0 4.905927 8.150316 2.525123 8 7 0 4.746072 7.199294 3.470567 9 7 0 1.883057 7.727624 8.746274 10 7 0 -0.105824 9.147174 15.942185 11 6 0 5.151247 7.434004 1.443957 12 6 0 4.894544 5.980207 2.920203 13 6 0 4.414713 7.548940 4.828006 14 6 0 2.915027 7.317003 5.135228 15 6 0 2.014593 8.094492 4.123500 16 6 0 1.193865 7.391078 3.236657 17 6 0 0.433628 8.105388 2.323341 18 6 0 0.416672 9.500949 2.307367 19 6 0 1.256384 10.198371 3.160811 20 6 0 2.045568 9.486285 4.024493 21 6 0 2.563398 7.842095 6.471005 22 6 0 2.206515 7.121622 7.593467 23 6 0 1.769000 5.504595 9.340598 24 6 0 1.643017 6.851170 9.725541 25 6 0 1.270525 7.320971 11.068320 26 6 0 1.069543 6.427819 12.128669 27 6 0 0.715482 6.893325 13.384807 28 6 0 0.558119 8.269097 13.595904 29 6 0 0.758802 9.171595 12.542460 30 6 0 1.112111 8.695738 11.291206 31 6 0 0.192013 8.753346 14.890260 32 1 0 5.338839 7.900850 0.486294 33 1 0 4.803921 5.067545 3.491092 34 1 0 1.168696 6.308332 3.199082 35 1 0 -0.299706 9.996202 1.651346 36 1 0 2.577550 8.920129 6.596193 37 1 0 1.618249 4.621562 9.947178 38 1 0 1.190869 5.359535 11.987125 39 1 0 0.561612 6.197750 14.202267 40 1 0 0.636589 10.236119 12.709704 41 1 0 1.268739 9.385398 10.469524 42 1 0 4.668667 8.597123 4.970110 43 1 0 4.999586 6.931996 5.514465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059779 0.000000 3 F 5.656397 5.436224 0.000000 4 O 2.785492 4.951083 4.236358 0.000000 5 H 2.798739 4.440856 4.571781 0.966537 0.000000 6 N 6.810766 5.668420 5.610948 4.194241 4.765960 7 N 6.491184 5.410764 3.612428 4.005748 4.648612 8 N 5.287115 5.479063 3.704578 2.858791 3.632405 9 N 2.601546 7.616956 4.740659 4.200532 4.262851 10 N 9.340488 14.576521 11.584423 11.709464 11.636114 11 C 7.241699 5.501627 4.854218 4.595992 5.169904 12 C 5.541602 5.628125 4.973880 3.035256 3.737649 13 C 4.252721 5.830441 2.983296 2.349550 3.199055 14 C 3.323636 4.909305 2.850996 1.406366 1.951894 15 C 4.525708 3.617749 2.362373 2.463963 2.523070 16 C 5.027422 2.346010 3.632067 2.790899 2.478333 17 C 6.310952 1.347013 4.090148 4.177292 3.810416 18 C 7.048370 2.372372 3.624479 5.064292 4.818850 19 C 6.718643 3.629047 2.369366 4.898024 4.851361 20 C 5.545345 4.067069 1.373577 3.767637 3.882336 21 C 2.805988 5.802829 2.867425 2.393043 2.697611 22 C 1.769271 6.641785 4.177501 2.861059 2.989122 23 C 1.680987 8.371789 6.593051 4.419266 4.366169 24 C 2.560208 8.510982 6.059648 4.890889 4.877314 25 C 3.989390 9.734007 7.067455 6.350241 6.312809 26 C 4.673174 10.797607 8.420455 7.290402 7.217630 27 C 6.051889 11.973179 9.437654 8.631501 8.551440 28 C 6.758135 12.188966 9.294860 9.125886 9.064687 29 C 6.313446 11.264559 8.093260 8.402057 8.370608 30 C 5.006578 10.010719 6.888933 7.019504 7.004362 31 C 8.181889 13.496773 10.540616 10.550577 10.481944 32 H 8.287610 5.793846 5.429323 5.613605 6.125602 33 H 4.976686 6.014250 5.568024 2.731049 3.430614 34 H 4.736302 2.554482 4.532869 2.450174 1.971196 35 H 8.039522 2.585308 4.539378 6.106390 5.797558 36 H 3.755839 6.091001 2.197478 3.374686 3.660449 37 H 2.414238 9.140264 7.660981 5.190521 5.092241 38 H 4.382363 10.826202 8.803642 7.130586 7.041808 39 H 6.736329 12.822360 10.463089 9.411838 9.314388 40 H 7.149935 11.628964 8.228986 9.037173 9.019188 41 H 4.963955 9.352650 5.950315 6.595648 6.613756 42 H 4.915874 6.231123 2.319034 3.301511 4.064146 43 H 3.897547 6.723780 3.877108 2.525792 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002191 6.929584 6.025701 0.000000 10 N 15.552037 14.357190 13.523179 7.599467 0.000000 11 C 1.358389 1.319926 2.080001 8.005693 15.516777 12 C 1.320104 2.205808 1.345778 6.787166 14.304034 13 C 3.592297 2.430270 1.440378 4.668409 12.104321 14 C 4.337903 3.386849 2.477434 3.777992 11.369493 15 C 4.484969 3.304200 2.947656 4.639174 12.053448 16 C 4.470639 3.855143 3.565062 5.562745 12.891994 17 C 5.183055 4.477074 4.553494 6.595272 13.669280 18 C 5.880426 4.693084 5.039281 6.837725 13.649410 19 C 5.869490 4.232942 4.611760 6.139602 12.896672 20 C 5.192125 3.494937 3.581883 5.041281 12.115067 21 C 5.764517 4.599177 3.765619 2.377566 9.926290 22 C 6.732473 5.833793 4.842901 1.341949 8.896677 23 C 8.441581 7.955554 6.796486 2.303928 7.769446 24 C 8.857430 8.011266 6.991055 1.335947 6.853958 25 C 10.280538 9.321490 8.355841 2.435664 5.383671 26 C 11.270600 10.483936 9.437943 3.713743 4.829004 27 C 12.590861 11.707800 10.706606 4.855437 3.506361 28 C 13.002560 11.894525 11.009354 5.056438 2.591693 29 C 12.161922 10.889844 10.103837 4.214265 3.508034 30 C 10.792641 9.567378 8.752565 2.829890 4.828951 31 C 14.407063 13.246934 12.392091 6.454479 1.162047 32 H 2.151227 2.099159 3.122409 8.955429 16.434179 33 H 2.151071 3.232179 2.132633 6.574527 13.992093 34 H 4.291778 4.220666 3.696639 5.770272 13.117549 35 H 6.712215 5.591905 6.049144 7.762017 14.317350 36 H 6.271101 4.752637 4.175320 2.554846 9.726233 37 H 9.156232 8.851430 7.640318 3.340646 7.706731 38 H 11.113680 10.541327 9.410416 4.073092 5.627622 39 H 13.385417 12.611157 11.562101 5.818470 3.488823 40 H 12.664015 11.238484 10.558021 4.853350 3.490832 41 H 10.203441 8.824288 8.115189 2.468844 5.647671 42 H 4.204827 2.496776 2.051474 4.772323 11.978512 43 H 3.976989 3.229433 2.076833 4.559646 11.819881 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317390 3.257584 1.548302 0.000000 15 C 4.177894 3.769913 2.560182 1.561687 0.000000 16 C 4.344708 3.973126 3.595994 2.563681 1.398169 17 C 4.845617 4.977189 4.736245 3.832179 2.395859 18 C 5.237742 5.729095 5.113539 4.359839 2.798180 19 C 5.075359 5.575573 4.446804 3.866743 2.434739 20 C 4.529489 4.650668 3.164141 2.587562 1.395653 21 C 5.668749 4.637787 2.492540 1.477722 2.423978 22 C 6.825357 5.510692 3.564620 2.565755 3.608875 23 C 8.804496 7.156585 5.616283 4.720522 5.829751 24 C 9.012881 7.592341 5.670541 4.786020 5.750373 25 C 10.377916 9.017925 6.991381 6.156783 7.027268 26 C 11.481976 9.981324 8.108437 7.287295 8.231260 27 C 12.749598 11.305144 9.345212 8.548277 9.428801 28 C 13.017835 11.747945 9.605623 8.834282 9.585314 29 C 12.061906 10.948842 8.689735 7.934475 8.579980 30 C 10.717971 9.578862 7.348148 6.561057 7.249274 31 C 14.392281 13.156230 10.978650 10.229298 10.939791 32 H 1.081783 3.132121 4.452899 5.275257 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164457 34 H 4.495366 3.750651 3.837854 2.795666 2.181848 35 H 6.026671 6.687186 6.189185 5.445186 3.883816 36 H 5.947943 5.246380 2.895136 2.195067 2.666984 37 H 9.627911 7.871366 6.526536 5.665853 6.792169 38 H 11.451917 9.813843 8.151052 7.331636 8.366308 39 H 13.614975 12.087456 10.224915 9.434112 10.358105 40 H 12.455965 11.492489 9.144196 8.431204 8.955912 41 H 10.017119 9.040688 6.715390 5.953422 6.518800 42 H 3.744260 3.331875 1.087831 2.177436 2.830812 43 H 4.104150 2.765345 1.092668 2.153471 3.492329 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809013 2.399762 1.385596 0.000000 20 C 2.394990 2.720137 2.366862 1.369608 0.000000 21 C 3.541192 4.669941 4.969517 4.268221 2.992813 22 C 4.481056 5.646693 6.066925 5.478829 4.284286 23 C 6.414647 7.601923 8.201583 7.777151 6.647655 24 C 6.526781 7.604489 7.972111 7.378952 6.293475 25 C 7.832352 8.819884 9.068388 8.414769 7.409775 26 C 8.944898 9.968103 10.311563 9.730080 8.716909 27 C 10.171606 11.131242 11.384140 10.758532 9.803471 28 C 10.415810 11.274439 11.356431 10.634888 9.762477 29 C 9.484593 10.279734 10.246104 9.450778 8.620357 30 C 8.159938 9.012849 9.046621 8.269343 7.368949 31 C 11.775651 12.585932 12.607084 11.865959 11.047070 32 H 5.000517 5.241915 5.486743 5.394263 5.087051 33 H 4.300704 5.448999 6.348562 6.246558 5.236248 34 H 1.083690 2.129943 3.399044 3.891215 3.398469 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941962 4.849481 4.837434 3.896310 2.686480 37 H 7.271961 8.465415 9.144337 8.791275 7.676348 38 H 8.983199 10.074811 10.556912 10.065905 9.009111 39 H 11.048456 12.031805 12.345881 11.764414 10.798318 40 H 9.906737 10.604609 10.430602 9.569062 8.830649 41 H 7.503152 8.288313 8.207324 7.353800 6.492462 42 H 4.066160 5.018241 5.097701 4.181057 2.926679 43 H 4.459000 5.692810 6.155330 5.497314 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420468 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803998 3.604222 2.555919 1.470550 0.000000 26 C 6.020045 4.726746 3.019093 2.506615 1.400876 27 C 7.219114 5.984556 4.403873 3.775224 2.420137 28 C 7.414018 6.329547 5.216928 4.262303 2.791979 29 C 6.471994 5.548945 4.971852 3.755161 2.420694 30 C 5.105808 4.165193 3.797337 2.477014 1.401699 31 C 8.794186 7.743638 6.621180 5.691925 4.221625 32 H 6.597218 7.805803 9.842992 10.006229 11.351947 33 H 4.647360 5.272118 6.604428 7.213944 8.658937 34 H 3.873383 4.587932 6.222907 6.566150 7.934778 35 H 6.005552 7.060677 9.142138 8.880205 9.914731 36 H 1.085371 2.089700 4.455489 3.866105 4.926006 37 H 4.832072 3.483721 1.081856 2.240734 2.943583 38 H 6.202783 4.841561 2.712818 2.746665 2.167436 39 H 8.153737 6.872808 5.057082 4.651609 3.403793 40 H 6.954518 6.191982 5.917817 4.623419 3.405013 41 H 4.477285 3.778334 4.072513 2.667565 2.149516 42 H 2.693495 3.888612 6.088757 5.900597 7.096767 43 H 2.770968 3.487042 5.207058 5.385746 6.700933 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429391 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715444 2.449508 1.429646 2.451193 3.715252 32 H 12.487658 13.739074 13.958967 12.959269 11.629410 33 H 9.508084 10.859760 11.418581 10.730027 9.361358 34 H 8.930936 10.212571 10.597703 9.780848 8.437142 35 H 11.152690 12.179186 12.099225 10.973459 9.829106 36 H 6.252518 7.325333 7.314226 6.223277 4.923516 37 H 2.884883 4.218197 5.267029 5.308195 4.319896 38 H 1.084429 2.128854 3.384390 3.876452 3.408924 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300876 9.451863 9.560781 8.541519 7.253624 43 H 7.710197 8.960878 9.317947 8.508394 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319622 0.000000 33 H 12.837284 4.164441 0.000000 34 H 11.983975 5.223545 3.852232 0.000000 35 H 13.306215 6.127074 7.329621 4.260526 0.000000 36 H 8.631927 6.781925 5.425936 4.510733 5.821344 37 H 6.598474 10.681987 7.213075 6.970228 10.069068 38 H 4.576447 12.487315 9.236989 8.839140 11.425796 39 H 2.672267 14.623623 11.576002 11.020474 13.141375 40 H 2.674152 13.303247 11.360617 10.303523 11.100518 41 H 4.593663 10.882760 8.935316 7.895420 8.977381 42 H 10.884587 4.586778 3.829323 4.541465 6.136477 43 H 10.692784 5.131888 2.758351 4.519477 7.238477 36 37 38 39 40 36 H 0.000000 37 H 5.534170 0.000000 38 H 6.607787 2.211027 0.000000 39 H 8.326327 4.659038 2.450597 0.000000 40 H 6.547838 6.333914 4.960890 4.306018 0.000000 41 H 4.114870 4.805116 4.303109 4.959284 2.478255 42 H 2.668567 7.062673 8.474406 10.385452 8.879487 43 H 3.314976 6.034939 7.672958 9.783284 9.040158 41 42 43 41 H 0.000000 42 H 6.513405 0.000000 43 H 6.670158 1.782829 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): 0.3167430 0.0585089 0.0553883 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 2805.6452011559 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000109 0.000062 -0.000037 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3365 2698. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 950. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2011 759. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000231 0.000000141 0.000000267 2 9 -0.000001552 -0.000000511 0.000000672 3 9 -0.000000605 -0.000000226 -0.000000458 4 8 -0.000000498 -0.000000083 -0.000000030 5 1 -0.000000574 -0.000000175 0.000000267 6 7 -0.000001473 -0.000000476 -0.000000729 7 7 -0.000001190 -0.000000335 -0.000000823 8 7 -0.000000977 -0.000000360 -0.000000794 9 7 0.000000544 0.000000085 0.000000063 10 7 0.000002547 0.000000836 0.000000510 11 6 -0.000001588 -0.000000548 -0.000000797 12 6 -0.000001125 -0.000000380 -0.000000547 13 6 -0.000000638 -0.000000187 -0.000000550 14 6 -0.000000520 -0.000000321 -0.000000182 15 6 -0.000000713 -0.000000324 0.000000146 16 6 -0.000001021 -0.000000332 0.000000286 17 6 -0.000001264 -0.000000429 0.000000492 18 6 -0.000001380 -0.000000640 0.000000213 19 6 -0.000001031 0.000000130 0.000000024 20 6 -0.000000693 -0.000000405 -0.000000054 21 6 -0.000000147 0.000000055 -0.000000132 22 6 0.000000131 0.000000029 0.000000010 23 6 0.000000728 0.000000213 0.000000193 24 6 0.000000832 0.000000314 0.000000229 25 6 0.000001151 0.000000378 0.000000209 26 6 0.000001458 0.000000516 0.000000437 27 6 0.000001784 0.000000734 0.000000477 28 6 0.000001884 0.000000629 0.000000412 29 6 0.000001583 0.000000421 0.000000393 30 6 0.000001213 0.000000388 0.000000221 31 6 0.000002296 0.000000659 0.000000264 32 1 -0.000001804 -0.000000593 -0.000000931 33 1 -0.000000972 -0.000000315 -0.000000535 34 1 -0.000001075 -0.000000337 0.000000371 35 1 -0.000001508 -0.000000433 0.000000462 36 1 -0.000000063 -0.000000071 -0.000000216 37 1 0.000000834 0.000000290 0.000000380 38 1 0.000001382 0.000000476 0.000000510 39 1 0.000002047 0.000000666 0.000000563 40 1 0.000001655 0.000000509 0.000000176 41 1 0.000001021 0.000000338 0.000000090 42 1 -0.000000538 -0.000000181 -0.000000806 43 1 -0.000000370 -0.000000146 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002547 RMS 0.000000795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000048 Search for a local minimum. Step number 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 25 71 DE= -1.36D-12 DEPred=-2.04D-11 R= 6.70D-02 Trust test= 6.70D-02 RLast= 2.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 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 --- 0.00072 0.00257 0.00374 0.00516 0.00675 Eigenvalues --- 0.01147 0.01504 0.01554 0.01716 0.01798 Eigenvalues --- 0.01814 0.01842 0.01946 0.02071 0.02078 Eigenvalues --- 0.02091 0.02125 0.02139 0.02145 0.02180 Eigenvalues --- 0.02183 0.02188 0.02211 0.02218 0.02261 Eigenvalues --- 0.02372 0.02420 0.02454 0.02484 0.02508 Eigenvalues --- 0.02543 0.03695 0.04825 0.04991 0.05497 Eigenvalues --- 0.05639 0.06321 0.06686 0.07080 0.07398 Eigenvalues --- 0.07760 0.08491 0.09321 0.11264 0.12774 Eigenvalues --- 0.14941 0.15726 0.15740 0.15892 0.15994 Eigenvalues --- 0.15999 0.16003 0.16011 0.16051 0.16153 Eigenvalues --- 0.16187 0.16250 0.18880 0.21756 0.22069 Eigenvalues --- 0.22646 0.22993 0.23260 0.23733 0.23802 Eigenvalues --- 0.23889 0.24047 0.24266 0.24853 0.24966 Eigenvalues --- 0.25107 0.25224 0.25838 0.26006 0.26290 Eigenvalues --- 0.27641 0.28394 0.32135 0.33306 0.34307 Eigenvalues --- 0.34486 0.34815 0.34979 0.35243 0.35337 Eigenvalues --- 0.35365 0.35380 0.35451 0.35544 0.35821 Eigenvalues --- 0.35885 0.35962 0.36336 0.37059 0.40029 Eigenvalues --- 0.40719 0.40804 0.41387 0.42053 0.42528 Eigenvalues --- 0.43322 0.44207 0.44961 0.45724 0.45975 Eigenvalues --- 0.46685 0.46773 0.46922 0.47797 0.48832 Eigenvalues --- 0.49483 0.50807 0.51911 0.52479 0.52685 Eigenvalues --- 0.53663 0.54082 0.54490 0.55822 0.57248 Eigenvalues --- 0.59986 0.65687 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.34190529D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54182 0.45818 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 -0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 -0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 -0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 -0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 -0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 -0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 -0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 0.00000 -0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 -0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 -0.00000 0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 0.00000 2.64883 R38 2.61844 -0.00000 -0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 -0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 -0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 -0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 -0.00000 0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 -0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 -0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 -0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 -0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 -0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 -0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 -0.00000 -0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 -0.00000 -0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 -0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 -0.00000 0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 -0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.07048 D59 3.13790 -0.00000 -0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 -0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 -0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 -0.00000 -0.00000 -0.00000 -3.13903 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 0.00000 -0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 -0.00000 -0.00000 -0.00000 3.05061 D69 3.06274 0.00000 -0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 -0.00000 -0.00000 -0.00000 -0.00000 -0.04073 D71 0.08283 -0.00000 0.00001 0.00000 0.00001 0.08284 D72 -3.11798 0.00000 0.00001 0.00000 0.00001 -3.11797 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D75 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 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0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 -0.00000 0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13931 D98 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 -0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 0.00000 -0.00000 0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.276749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200621 5.357082 7.722677 2 9 0 -0.350321 7.417686 1.470739 3 9 0 2.953040 10.149579 4.813954 4 8 0 2.730504 5.925538 5.047783 5 1 0 1.785853 5.732437 4.980416 6 7 0 5.157762 6.088610 1.631133 7 7 0 4.905917 8.150331 2.525107 8 7 0 4.746079 7.199306 3.470551 9 7 0 1.883075 7.727620 8.746274 10 7 0 -0.105858 9.147187 15.942166 11 6 0 5.151231 7.434022 1.443937 12 6 0 4.894555 5.980221 2.920183 13 6 0 4.414731 7.548947 4.827993 14 6 0 2.915050 7.316999 5.135231 15 6 0 2.014599 8.094483 4.123513 16 6 0 1.193860 7.391064 3.236683 17 6 0 0.433607 8.105369 2.323378 18 6 0 0.416643 9.500930 2.307404 19 6 0 1.256364 10.198357 3.160834 20 6 0 2.045565 9.486275 4.024504 21 6 0 2.563425 7.842090 6.471008 22 6 0 2.206539 7.121618 7.593470 23 6 0 1.769015 5.504592 9.340599 24 6 0 1.643027 6.851167 9.725541 25 6 0 1.270525 7.320971 11.068315 26 6 0 1.069478 6.427818 12.128651 27 6 0 0.715408 6.893327 13.384785 28 6 0 0.558102 8.269104 13.595893 29 6 0 0.758850 9.171603 12.542462 30 6 0 1.112166 8.695743 11.291211 31 6 0 0.191987 8.753357 14.890245 32 1 0 5.338809 7.900872 0.486273 33 1 0 4.803945 5.067557 3.491072 34 1 0 1.168694 6.308317 3.199109 35 1 0 -0.299749 9.996179 1.651395 36 1 0 2.577579 8.920124 6.596196 37 1 0 1.618263 4.621559 9.947178 38 1 0 1.190755 5.359529 11.987099 39 1 0 0.561486 6.197751 14.202234 40 1 0 0.636680 10.236132 12.709714 41 1 0 1.268844 9.385404 10.469540 42 1 0 4.668680 8.597132 4.970097 43 1 0 4.999616 6.932006 5.514445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059754 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440848 4.571781 0.966537 0.000000 6 N 6.810780 5.668434 5.610938 4.194242 4.765955 7 N 6.491194 5.410776 3.612416 4.005748 4.648608 8 N 5.287128 5.479072 3.704569 2.858791 3.632401 9 N 2.601545 7.616924 4.740659 4.200533 4.262851 10 N 9.340490 14.576458 11.584418 11.709464 11.636110 11 C 7.241710 5.501642 4.854206 4.595993 5.169898 12 C 5.541618 5.628136 4.973872 3.035257 3.737645 13 C 4.252734 5.830447 2.983291 2.349550 3.199054 14 C 3.323637 4.909306 2.850996 1.406366 1.951894 15 C 4.525698 3.617749 2.362372 2.463963 2.523066 16 C 5.027404 2.346010 3.632067 2.790900 2.478326 17 C 6.310930 1.347013 4.090148 4.177293 3.810409 18 C 7.048350 2.372372 3.624479 5.064292 4.818845 19 C 6.718629 3.629048 2.369366 4.898025 4.851358 20 C 5.545337 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802821 2.867426 2.393043 2.697614 22 C 1.769270 6.641763 4.177501 2.861060 2.989122 23 C 1.680987 8.371751 6.593052 4.419268 4.366165 24 C 2.560208 8.510942 6.059648 4.890891 4.877311 25 C 3.989390 9.733959 7.067454 6.350243 6.312806 26 C 4.673175 10.797534 8.420457 7.290404 7.217618 27 C 6.051890 11.973104 9.437654 8.631502 8.551429 28 C 6.758136 12.188909 9.294856 9.125887 9.064684 29 C 6.313446 11.264526 8.093253 8.402058 8.370612 30 C 5.006579 10.010693 6.888926 7.019505 7.004368 31 C 8.181890 13.496713 10.540611 10.550577 10.481940 32 H 8.287619 5.793862 5.429310 5.613606 6.125596 33 H 4.976706 6.014259 5.568017 2.731051 3.430611 34 H 4.736284 2.554481 4.532870 2.450176 1.971186 35 H 8.039499 2.585308 4.539378 6.106390 5.797552 36 H 3.755838 6.090996 2.197480 3.374687 3.660454 37 H 2.414237 9.140223 7.660981 5.190522 5.092236 38 H 4.382366 10.826114 8.803648 7.130589 7.041790 39 H 6.736331 12.822270 10.463091 9.411839 9.314372 40 H 7.149935 11.628945 8.228975 9.037173 9.019197 41 H 4.963955 9.352648 5.950305 6.595648 6.613770 42 H 4.915886 6.231129 2.319029 3.301511 4.064145 43 H 3.897569 6.723784 3.877105 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002197 6.929588 6.025709 0.000000 10 N 15.552050 14.357197 13.523192 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516784 12 C 1.320105 2.205808 1.345778 6.787176 14.304050 13 C 3.592297 2.430270 1.440379 4.668419 12.104335 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304201 2.947658 4.639160 12.053426 16 C 4.470648 3.855152 3.565070 5.562723 12.891956 17 C 5.183065 4.477083 4.553501 6.595244 13.669228 18 C 5.880432 4.693090 5.039285 6.837697 13.649354 19 C 5.869490 4.232942 4.611761 6.139581 12.896630 20 C 5.192122 3.494933 3.581881 5.041268 12.115043 21 C 5.764518 4.599176 3.765620 2.377565 9.926288 22 C 6.732479 5.833797 4.842908 1.341949 8.896676 23 C 8.441596 7.955566 6.796502 2.303928 7.769449 24 C 8.857443 8.011275 6.991068 1.335947 6.853958 25 C 10.280551 9.321498 8.355854 2.435663 5.383672 26 C 11.270626 10.483958 9.437971 3.713744 4.829004 27 C 12.590886 11.707819 10.706632 4.855437 3.506360 28 C 13.002573 11.894533 11.009367 5.056437 2.591693 29 C 12.161923 10.889838 10.103837 4.214263 3.508034 30 C 10.792641 9.567372 8.752564 2.829888 4.828951 31 C 14.407076 13.246940 12.392104 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574539 13.992115 34 H 4.291792 4.220679 3.696650 5.770251 13.117514 35 H 6.712223 5.591913 6.049150 7.761984 14.317281 36 H 6.271098 4.752632 4.175316 2.554846 9.726230 37 H 9.156249 8.851443 7.640335 3.340646 7.706737 38 H 11.113718 10.541361 9.410457 4.073095 5.627621 39 H 13.385449 12.611184 11.562135 5.818470 3.488823 40 H 12.664007 11.238468 10.558011 4.853348 3.490832 41 H 10.203429 8.824269 8.115173 2.468840 5.647671 42 H 4.204827 2.496776 2.051474 4.772333 11.978525 43 H 3.976989 3.229433 2.076833 4.559665 11.819909 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769914 2.560183 1.561687 0.000000 16 C 4.344717 3.973133 3.595999 2.563682 1.398170 17 C 4.845627 4.977197 4.736249 3.832180 2.395859 18 C 5.237748 5.729100 5.113542 4.359839 2.798180 19 C 5.075359 5.575573 4.446805 3.866744 2.434740 20 C 4.529485 4.650665 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423973 22 C 6.825361 5.510701 3.564629 2.565755 3.608864 23 C 8.804508 7.156603 5.616299 4.720523 5.829737 24 C 9.012890 7.592356 5.670556 4.786020 5.750357 25 C 10.377925 9.017941 6.991396 6.156783 7.027250 26 C 11.481998 9.981354 8.108468 7.287298 8.231236 27 C 12.749617 11.305172 9.345240 8.548279 9.428776 28 C 13.017843 11.747961 9.605638 8.834281 9.585293 29 C 12.061902 10.948846 8.689736 7.934472 8.579965 30 C 10.717966 9.578864 7.348147 6.561054 7.249261 31 C 14.392288 13.156246 10.978665 10.229297 10.939769 32 H 1.081783 3.132121 4.452899 5.275256 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164458 34 H 4.495380 3.750664 3.837862 2.795668 2.181849 35 H 6.026680 6.687192 6.189188 5.445186 3.883816 36 H 5.947938 5.246378 2.895133 2.195067 2.666982 37 H 9.627924 7.871386 6.526553 5.665853 6.792154 38 H 11.451950 9.813885 8.151096 7.331642 8.366281 39 H 13.615002 12.087493 10.224951 9.434116 10.358076 40 H 12.455951 11.492484 9.144186 8.431198 8.955901 41 H 10.017102 9.040677 6.715373 5.953416 6.518795 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385596 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541185 4.669933 4.969509 4.268215 2.992809 22 C 4.481039 5.646673 6.066905 5.478815 4.284277 23 C 6.414621 7.601891 8.201552 7.777129 6.647642 24 C 6.526754 7.604454 7.972077 7.378927 6.293461 25 C 7.832321 8.819843 9.068346 8.414738 7.409757 26 C 8.944854 9.968043 10.311503 9.730038 8.716886 27 C 10.171560 11.131180 11.384077 10.758487 9.803446 28 C 10.415775 11.274391 11.356380 10.634850 9.762455 29 C 9.484571 10.279704 10.246071 9.450751 8.620340 30 C 8.159920 9.012825 9.046594 8.269322 7.368935 31 C 11.775615 12.585881 12.607030 11.865918 11.047047 32 H 5.000526 5.241925 5.486749 5.394263 5.087047 33 H 4.300710 5.449006 6.348565 6.246559 5.236247 34 H 1.083690 2.129942 3.399043 3.891216 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941958 4.849476 4.837429 3.896307 2.686478 37 H 7.271934 8.465381 9.144305 8.791253 7.676335 38 H 8.983146 10.074741 10.556843 10.065859 9.009086 39 H 11.048403 12.031732 12.345807 11.764363 10.798290 40 H 9.906724 10.604591 10.430579 9.569041 8.830635 41 H 7.503149 8.288309 8.207317 7.353791 6.492454 42 H 4.066165 5.018246 5.097705 4.181059 2.926679 43 H 4.459003 5.692814 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471990 5.548943 4.971854 3.755162 2.420694 30 C 5.105804 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743638 6.621182 5.691925 4.221625 32 H 6.597217 7.805805 9.843002 10.006236 11.351953 33 H 4.647363 5.272129 6.604451 7.213963 8.658957 34 H 3.873378 4.587917 6.222882 6.566124 7.934749 35 H 6.005543 7.060654 9.142100 8.880164 9.914681 36 H 1.085371 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202789 4.841565 2.712819 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954512 6.191979 5.917819 4.623419 3.405013 41 H 4.477278 3.778331 4.072515 2.667565 2.149516 42 H 2.693496 3.888619 6.088773 5.900611 7.096782 43 H 2.770973 3.487058 5.207087 5.385773 6.700961 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487676 13.739090 13.958972 12.959263 11.629403 33 H 9.508119 10.859794 11.418603 10.730035 9.361364 34 H 8.930892 10.212526 10.597670 9.780829 8.437127 35 H 11.152618 12.179108 12.099162 10.973418 9.829074 36 H 6.252520 7.325334 7.314223 6.223270 4.923509 37 H 2.884885 4.218201 5.267034 5.308201 4.319900 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300908 9.451893 9.560795 8.541516 7.253619 43 H 7.710247 8.960925 9.317976 8.508403 7.182900 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837306 4.164441 0.000000 34 H 11.983940 5.223559 3.852243 0.000000 35 H 13.306148 6.127084 7.329626 4.260525 0.000000 36 H 8.631924 6.781920 5.425935 4.510730 5.821338 37 H 6.598479 10.681998 7.213098 6.970201 10.069029 38 H 4.576446 12.487344 9.237037 8.839086 11.425712 39 H 2.672267 14.623647 11.576044 11.020421 13.141284 40 H 2.674152 13.303232 11.360617 10.303512 11.100491 41 H 4.593663 10.882742 8.935310 7.895420 8.977373 42 H 10.884600 4.586778 3.829323 4.541472 6.136481 43 H 10.692812 5.131888 2.758350 4.519483 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607794 2.211027 0.000000 39 H 8.326329 4.659041 2.450596 0.000000 40 H 6.547829 6.333920 4.960889 4.306018 0.000000 41 H 4.114859 4.805120 4.303109 4.959284 2.478255 42 H 2.668563 7.062688 8.474452 10.385492 8.879471 43 H 3.314975 6.034968 7.673027 9.783344 9.040152 41 42 43 41 H 0.000000 42 H 6.513381 0.000000 43 H 6.670141 1.782829 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): 0.3167421 0.0585090 0.0553885 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 2805.6456883316 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000051 -0.000029 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2475. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2475. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2507 1725. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000206 0.000000089 0.000000251 2 9 -0.000001531 -0.000000488 0.000000716 3 9 -0.000000565 -0.000000169 -0.000000428 4 8 -0.000000538 -0.000000160 -0.000000007 5 1 -0.000000543 -0.000000182 0.000000277 6 7 -0.000001491 -0.000000498 -0.000000721 7 7 -0.000001232 -0.000000428 -0.000000800 8 7 -0.000000968 -0.000000327 -0.000000699 9 7 0.000000521 0.000000136 0.000000044 10 7 0.000002542 0.000000837 0.000000520 11 6 -0.000001532 -0.000000504 -0.000000836 12 6 -0.000001132 -0.000000345 -0.000000601 13 6 -0.000000578 -0.000000200 -0.000000630 14 6 -0.000000531 -0.000000139 -0.000000170 15 6 -0.000000780 -0.000000324 -0.000000017 16 6 -0.000001012 -0.000000284 0.000000299 17 6 -0.000001291 -0.000000464 0.000000460 18 6 -0.000001368 -0.000000541 0.000000241 19 6 -0.000001023 -0.000000049 0.000000033 20 6 -0.000000768 -0.000000405 -0.000000104 21 6 -0.000000136 -0.000000056 -0.000000071 22 6 0.000000207 0.000000085 0.000000003 23 6 0.000000683 0.000000216 0.000000255 24 6 0.000000793 0.000000273 0.000000175 25 6 0.000001177 0.000000368 0.000000269 26 6 0.000001464 0.000000470 0.000000441 27 6 0.000001806 0.000000692 0.000000496 28 6 0.000001867 0.000000633 0.000000446 29 6 0.000001572 0.000000460 0.000000331 30 6 0.000001224 0.000000441 0.000000214 31 6 0.000002295 0.000000671 0.000000283 32 1 -0.000001804 -0.000000594 -0.000000925 33 1 -0.000000969 -0.000000318 -0.000000518 34 1 -0.000001050 -0.000000320 0.000000397 35 1 -0.000001473 -0.000000453 0.000000462 36 1 -0.000000084 -0.000000054 -0.000000244 37 1 0.000000852 0.000000288 0.000000421 38 1 0.000001421 0.000000456 0.000000472 39 1 0.000002054 0.000000668 0.000000555 40 1 0.000001644 0.000000518 0.000000171 41 1 0.000001007 0.000000326 0.000000082 42 1 -0.000000544 -0.000000192 -0.000000798 43 1 -0.000000395 -0.000000130 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002542 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000026 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 25 72 DE= -1.82D-11 DEPred=-1.28D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 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 --- 0.00069 0.00243 0.00381 0.00520 0.00691 Eigenvalues --- 0.01151 0.01501 0.01555 0.01716 0.01798 Eigenvalues --- 0.01813 0.01842 0.01943 0.02070 0.02078 Eigenvalues --- 0.02089 0.02126 0.02139 0.02145 0.02181 Eigenvalues --- 0.02182 0.02189 0.02211 0.02218 0.02258 Eigenvalues --- 0.02371 0.02420 0.02455 0.02483 0.02508 Eigenvalues --- 0.02540 0.03694 0.04822 0.04996 0.05504 Eigenvalues --- 0.05720 0.06325 0.06689 0.07085 0.07400 Eigenvalues --- 0.07759 0.08491 0.09324 0.11276 0.12791 Eigenvalues --- 0.15011 0.15726 0.15736 0.15899 0.15997 Eigenvalues --- 0.16000 0.16003 0.16011 0.16049 0.16159 Eigenvalues --- 0.16192 0.16258 0.18903 0.21737 0.22069 Eigenvalues --- 0.22665 0.22995 0.23258 0.23731 0.23811 Eigenvalues --- 0.23898 0.24049 0.24267 0.24855 0.24967 Eigenvalues --- 0.25110 0.25229 0.25841 0.26003 0.26295 Eigenvalues --- 0.27639 0.28401 0.32126 0.33331 0.34309 Eigenvalues --- 0.34487 0.34823 0.34979 0.35241 0.35339 Eigenvalues --- 0.35366 0.35380 0.35451 0.35545 0.35823 Eigenvalues --- 0.35886 0.35968 0.36338 0.37059 0.40042 Eigenvalues --- 0.40711 0.40803 0.41375 0.42061 0.42528 Eigenvalues --- 0.43302 0.44264 0.44971 0.45727 0.45983 Eigenvalues --- 0.46682 0.46768 0.46931 0.47798 0.48838 Eigenvalues --- 0.49487 0.50831 0.51872 0.52482 0.52654 Eigenvalues --- 0.53690 0.54100 0.54488 0.55824 0.57261 Eigenvalues --- 0.59990 0.65715 1.26729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.52992587D-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= 6.86026272D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 -0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 -0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08145 -0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00000 -0.00000 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00000 -0.00000 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 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0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 -0.00000 -0.00000 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 -0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17957 -0.00000 0.00000 -0.00000 -0.00000 -2.17957 D44 1.01786 -0.00000 0.00000 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D63 -3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06273 D70 -0.04073 -0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00000 -0.00000 0.08283 D72 -3.11797 -0.00000 0.00000 -0.00000 -0.00000 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01649 0.00000 0.00000 -0.00000 -0.00000 0.01649 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09277 0.00000 0.00000 0.00002 0.00002 -3.09275 D80 0.04963 0.00000 0.00000 0.00001 0.00001 0.04965 D81 0.05912 0.00000 0.00000 0.00002 0.00002 0.05913 D82 -3.08167 0.00000 0.00000 0.00001 0.00001 -3.08165 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 0.00000 0.00000 -3.13514 D87 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.209546D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200612 5.357083 7.722676 2 9 0 -0.350308 7.417693 1.470719 3 9 0 2.953035 10.149581 4.813957 4 8 0 2.730492 5.925540 5.047782 5 1 0 1.785840 5.732441 4.980414 6 7 0 5.157763 6.088605 1.631141 7 7 0 4.905921 8.150326 2.525114 8 7 0 4.746076 7.199303 3.470557 9 7 0 1.883068 7.727621 8.746274 10 7 0 -0.105843 9.147183 15.942173 11 6 0 5.151237 7.434017 1.443945 12 6 0 4.894550 5.980217 2.920190 13 6 0 4.414724 7.548945 4.827998 14 6 0 2.915041 7.317000 5.135230 15 6 0 2.014596 8.094485 4.123508 16 6 0 1.193863 7.391068 3.236673 17 6 0 0.433616 8.105374 2.323364 18 6 0 0.416654 9.500936 2.307390 19 6 0 1.256370 10.198362 3.160825 20 6 0 2.045565 9.486278 4.024500 21 6 0 2.563414 7.842091 6.471007 22 6 0 2.206530 7.121619 7.593469 23 6 0 1.769010 5.504593 9.340599 24 6 0 1.643023 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068317 26 6 0 1.069499 6.427819 12.128657 27 6 0 0.715433 6.893326 13.384793 28 6 0 0.558109 8.269102 13.595897 29 6 0 0.758835 9.171600 12.542462 30 6 0 1.112149 8.695742 11.291210 31 6 0 0.191998 8.753353 14.890251 32 1 0 5.338821 7.900866 0.486281 33 1 0 4.803935 5.067553 3.491079 34 1 0 1.168696 6.308322 3.199098 35 1 0 -0.299733 9.996186 1.651375 36 1 0 2.577567 8.920125 6.596195 37 1 0 1.618260 4.621560 9.947179 38 1 0 1.190792 5.359531 11.987107 39 1 0 0.561528 6.197751 14.202246 40 1 0 0.636652 10.236128 12.709711 41 1 0 1.268810 9.385402 10.469535 42 1 0 4.668674 8.597129 4.970103 43 1 0 4.999605 6.932003 5.514453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059764 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785493 4.951084 4.236357 0.000000 5 H 2.798737 4.440851 4.571780 0.966537 0.000000 6 N 6.810775 5.668426 5.610942 4.194242 4.765957 7 N 6.491190 5.410771 3.612421 4.005749 4.648610 8 N 5.287123 5.479067 3.704573 2.858792 3.632403 9 N 2.601546 7.616937 4.740658 4.200532 4.262851 10 N 9.340489 14.576484 11.584417 11.709464 11.636112 11 C 7.241706 5.501635 4.854211 4.595993 5.169901 12 C 5.541612 5.628130 4.973875 3.035257 3.737646 13 C 4.252729 5.830444 2.983293 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525702 3.617749 2.362372 2.463963 2.523068 16 C 5.027411 2.346010 3.632066 2.790899 2.478329 17 C 6.310939 1.347013 4.090148 4.177293 3.810412 18 C 7.048358 2.372372 3.624479 5.064292 4.818846 19 C 6.718635 3.629048 2.369366 4.898025 4.851360 20 C 5.545340 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802824 2.867425 2.393043 2.697613 22 C 1.769270 6.641772 4.177500 2.861060 2.989122 23 C 1.680986 8.371766 6.593050 4.419267 4.366167 24 C 2.560208 8.510958 6.059646 4.890890 4.877313 25 C 3.989390 9.733979 7.067453 6.350242 6.312808 26 C 4.673175 10.797562 8.420454 7.290403 7.217623 27 C 6.051890 11.973133 9.437652 8.631502 8.551433 28 C 6.758136 12.188932 9.294856 9.125886 9.064685 29 C 6.313446 11.264541 8.093253 8.402057 8.370611 30 C 5.006579 10.010705 6.888927 7.019504 7.004367 31 C 8.181889 13.496737 10.540610 10.550577 10.481942 32 H 8.287616 5.793855 5.429316 5.613607 6.125599 33 H 4.976699 6.014253 5.568019 2.731050 3.430611 34 H 4.736292 2.554481 4.532869 2.450175 1.971190 35 H 8.039508 2.585308 4.539378 6.106390 5.797554 36 H 3.755838 6.090998 2.197478 3.374687 3.660452 37 H 2.414237 9.140240 7.660979 5.190521 5.092238 38 H 4.382365 10.826146 8.803645 7.130588 7.041797 39 H 6.736330 12.822304 10.463089 9.411839 9.314378 40 H 7.149935 11.628956 8.228977 9.037173 9.019194 41 H 4.963955 9.352653 5.950306 6.595648 6.613766 42 H 4.915881 6.231126 2.319031 3.301511 4.064145 43 H 3.897561 6.723782 3.877106 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002195 6.929586 6.025706 0.000000 10 N 15.552045 14.357193 13.523186 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005695 15.516780 12 C 1.320105 2.205808 1.345778 6.787172 14.304043 13 C 3.592297 2.430270 1.440379 4.668415 12.104329 14 C 4.337902 3.386849 2.477434 3.777992 11.369491 15 C 4.484969 3.304201 2.947657 4.639165 12.053434 16 C 4.470643 3.855148 3.565066 5.562732 12.891971 17 C 5.183059 4.477080 4.553497 6.595255 13.669249 18 C 5.880427 4.693087 5.039282 6.837708 13.649376 19 C 5.869489 4.232942 4.611761 6.139589 12.896646 20 C 5.192122 3.494935 3.581881 5.041273 12.115051 21 C 5.764517 4.599176 3.765619 2.377565 9.926288 22 C 6.732477 5.833796 4.842905 1.341949 8.896676 23 C 8.441591 7.955561 6.796496 2.303928 7.769448 24 C 8.857438 8.011271 6.991063 1.335947 6.853957 25 C 10.280546 9.321494 8.355849 2.435663 5.383671 26 C 11.270617 10.483950 9.437961 3.713744 4.829004 27 C 12.590877 11.707812 10.706623 4.855437 3.506360 28 C 13.002568 11.894529 11.009362 5.056437 2.591693 29 C 12.161922 10.889839 10.103836 4.214263 3.508034 30 C 10.792640 9.567373 8.752563 2.829889 4.828951 31 C 14.407071 13.246936 12.392098 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955430 16.434180 33 H 2.151071 3.232179 2.132633 6.574535 13.992107 34 H 4.291785 4.220674 3.696645 5.770260 13.117528 35 H 6.712217 5.591910 6.049146 7.761997 14.317309 36 H 6.271099 4.752634 4.175317 2.554845 9.726230 37 H 9.156243 8.851438 7.640329 3.340646 7.706735 38 H 11.113705 10.541349 9.410443 4.073094 5.627621 39 H 13.385438 12.611174 11.562123 5.818470 3.488823 40 H 12.664008 11.238472 10.558013 4.853348 3.490832 41 H 10.203433 8.824275 8.115177 2.468842 5.647671 42 H 4.204827 2.496776 2.051474 4.772329 11.978519 43 H 3.976989 3.229433 2.076833 4.559658 11.819898 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317390 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560182 1.561687 0.000000 16 C 4.344713 3.973129 3.595996 2.563681 1.398169 17 C 4.845622 4.977191 4.736247 3.832179 2.395859 18 C 5.237744 5.729096 5.113541 4.359839 2.798180 19 C 5.075359 5.575572 4.446805 3.866744 2.434741 20 C 4.529486 4.650665 3.164141 2.587562 1.395654 21 C 5.668748 4.637787 2.492541 1.477722 2.423975 22 C 6.825360 5.510697 3.564625 2.565755 3.608868 23 C 8.804504 7.156596 5.616292 4.720523 5.829742 24 C 9.012886 7.592351 5.670550 4.786020 5.750363 25 C 10.377921 9.017935 6.991390 6.156783 7.027257 26 C 11.481990 9.981344 8.108457 7.287297 8.231245 27 C 12.749610 11.305162 9.345229 8.548278 9.428785 28 C 13.017839 11.747955 9.605631 8.834281 9.585301 29 C 12.061902 10.948844 8.689734 7.934473 8.579971 30 C 10.717967 9.578862 7.348146 6.561055 7.249266 31 C 14.392284 13.156239 10.978658 10.229296 10.939777 32 H 1.081783 3.132121 4.452899 5.275256 4.931265 33 H 3.148258 1.080315 2.845372 3.366179 4.164456 34 H 4.495374 3.750658 3.837858 2.795668 2.181848 35 H 6.026675 6.687187 6.189186 5.445186 3.883816 36 H 5.947939 5.246378 2.895134 2.195067 2.666983 37 H 9.627919 7.871378 6.526546 5.665853 6.792160 38 H 11.451939 9.813871 8.151080 7.331640 8.366291 39 H 13.614993 12.087480 10.224938 9.434114 10.358086 40 H 12.455955 11.492485 9.144188 8.431200 8.955906 41 H 10.017107 9.040680 6.715377 5.953417 6.518798 42 H 3.744260 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541188 4.669936 4.969512 4.268217 2.992810 22 C 4.481046 5.646681 6.066913 5.478821 4.284280 23 C 6.414632 7.601903 8.201564 7.777138 6.647646 24 C 6.526764 7.604468 7.972090 7.378937 6.293466 25 C 7.832333 8.819859 9.068362 8.414750 7.409764 26 C 8.944870 9.968065 10.311525 9.730053 8.716894 27 C 10.171577 11.131204 11.384101 10.758503 9.803454 28 C 10.415789 11.274410 11.356400 10.634865 9.762463 29 C 9.484580 10.279717 10.246085 9.450762 8.620346 30 C 8.159928 9.012836 9.046606 8.269330 7.368940 31 C 11.775629 12.585901 12.607051 11.865933 11.047055 32 H 5.000522 5.241921 5.486746 5.394263 5.087048 33 H 4.300705 5.449001 6.348562 6.246558 5.236246 34 H 1.083690 2.129942 3.399044 3.891217 3.398469 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941960 4.849478 4.837431 3.896308 2.686479 37 H 7.271945 8.465394 9.144318 8.791262 7.676340 38 H 8.983166 10.074766 10.556868 10.065876 9.009095 39 H 11.048423 12.031759 12.345834 11.764381 10.798300 40 H 9.906731 10.604601 10.430590 9.569050 8.830640 41 H 7.503152 8.288313 8.207322 7.353795 6.492457 42 H 4.066163 5.018244 5.097703 4.181058 2.926680 43 H 4.459002 5.692812 6.155331 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020046 4.726747 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165192 3.797338 2.477014 1.401699 31 C 8.794184 7.743638 6.621181 5.691925 4.221625 32 H 6.597217 7.805804 9.842998 10.006233 11.351951 33 H 4.647361 5.272125 6.604443 7.213956 8.658950 34 H 3.873380 4.587924 6.222892 6.566135 7.934761 35 H 6.005547 7.060663 9.142115 8.880180 9.914701 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943585 38 H 6.202787 4.841564 2.712819 2.746666 2.167436 39 H 8.153739 6.872808 5.057083 4.651609 3.403793 40 H 6.954513 6.191980 5.917818 4.623419 3.405013 41 H 4.477280 3.778332 4.072515 2.667565 2.149516 42 H 2.693495 3.888616 6.088766 5.900605 7.096775 43 H 2.770971 3.487052 5.207075 5.385763 6.700951 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487669 13.739084 13.958969 12.959264 11.629405 33 H 9.508107 10.859782 11.418595 10.730031 9.361361 34 H 8.930909 10.212544 10.597684 9.780838 8.437135 35 H 11.152645 12.179138 12.099187 10.973436 9.829089 36 H 6.252519 7.325334 7.314224 6.223272 4.923511 37 H 2.884885 4.218200 5.267032 5.308199 4.319899 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300896 9.451882 9.560789 8.541515 7.253619 43 H 7.710229 8.960908 9.317965 8.508398 7.182897 31 32 33 34 35 31 C 0.000000 32 H 15.319623 0.000000 33 H 12.837297 4.164441 0.000000 34 H 11.983954 5.223554 3.852236 0.000000 35 H 13.306174 6.127079 7.329622 4.260525 0.000000 36 H 8.631924 6.781921 5.425935 4.510732 5.821341 37 H 6.598477 10.681994 7.213090 6.970212 10.069045 38 H 4.576446 12.487335 9.237021 8.839106 11.425743 39 H 2.672267 14.623638 11.576029 11.020441 13.141318 40 H 2.674152 13.303236 11.360616 10.303518 11.100505 41 H 4.593662 10.882748 8.935311 7.895423 8.977379 42 H 10.884593 4.586778 3.829323 4.541469 6.136480 43 H 10.692801 5.131888 2.758351 4.519481 7.238478 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607792 2.211027 0.000000 39 H 8.326328 4.659040 2.450596 0.000000 40 H 6.547831 6.333918 4.960889 4.306018 0.000000 41 H 4.114862 4.805119 4.303109 4.959284 2.478255 42 H 2.668564 7.062681 8.474436 10.385477 8.879474 43 H 3.314976 6.034956 7.673003 9.783322 9.040152 41 42 43 41 H 0.000000 42 H 6.513387 0.000000 43 H 6.670146 1.782829 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): 0.3167425 0.0585090 0.0553884 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 2805.6455679246 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000017 0.000009 -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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2616 2483. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 2167 1835. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000229 0.000000057 0.000000182 2 9 -0.000001530 -0.000000483 0.000000722 3 9 -0.000000599 -0.000000204 -0.000000476 4 8 -0.000000523 -0.000000182 -0.000000012 5 1 -0.000000557 -0.000000173 0.000000274 6 7 -0.000001485 -0.000000473 -0.000000696 7 7 -0.000001231 -0.000000396 -0.000000833 8 7 -0.000000965 -0.000000330 -0.000000696 9 7 0.000000514 0.000000160 0.000000089 10 7 0.000002544 0.000000830 0.000000493 11 6 -0.000001543 -0.000000513 -0.000000831 12 6 -0.000001139 -0.000000383 -0.000000614 13 6 -0.000000592 -0.000000200 -0.000000627 14 6 -0.000000479 -0.000000169 -0.000000221 15 6 -0.000000786 -0.000000272 0.000000011 16 6 -0.000001043 -0.000000326 0.000000289 17 6 -0.000001271 -0.000000419 0.000000449 18 6 -0.000001287 -0.000000418 0.000000317 19 6 -0.000001060 -0.000000326 0.000000007 20 6 -0.000000776 -0.000000244 -0.000000116 21 6 -0.000000109 -0.000000009 -0.000000193 22 6 0.000000159 0.000000033 0.000000085 23 6 0.000000682 0.000000248 0.000000308 24 6 0.000000798 0.000000251 0.000000224 25 6 0.000001165 0.000000379 0.000000256 26 6 0.000001464 0.000000481 0.000000397 27 6 0.000001818 0.000000550 0.000000454 28 6 0.000001881 0.000000618 0.000000396 29 6 0.000001608 0.000000534 0.000000219 30 6 0.000001245 0.000000391 0.000000187 31 6 0.000002236 0.000000750 0.000000501 32 1 -0.000001807 -0.000000595 -0.000000919 33 1 -0.000000970 -0.000000321 -0.000000515 34 1 -0.000001049 -0.000000333 0.000000394 35 1 -0.000001470 -0.000000464 0.000000486 36 1 -0.000000081 -0.000000014 -0.000000228 37 1 0.000000840 0.000000282 0.000000412 38 1 0.000001407 0.000000473 0.000000484 39 1 0.000002039 0.000000662 0.000000582 40 1 0.000001644 0.000000542 0.000000190 41 1 0.000001011 0.000000326 0.000000097 42 1 -0.000000541 -0.000000179 -0.000000795 43 1 -0.000000391 -0.000000139 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002544 RMS 0.000000792 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 0.000000014 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 25 73 Trust test= 0.00D+00 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 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 --- 0.00072 0.00256 0.00376 0.00517 0.00676 Eigenvalues --- 0.01148 0.01505 0.01555 0.01716 0.01798 Eigenvalues --- 0.01814 0.01842 0.01947 0.02072 0.02078 Eigenvalues --- 0.02092 0.02125 0.02139 0.02145 0.02180 Eigenvalues --- 0.02183 0.02189 0.02211 0.02218 0.02260 Eigenvalues --- 0.02374 0.02420 0.02457 0.02484 0.02508 Eigenvalues --- 0.02543 0.03701 0.04824 0.04995 0.05499 Eigenvalues --- 0.05657 0.06309 0.06686 0.07098 0.07399 Eigenvalues --- 0.07760 0.08491 0.09321 0.11250 0.12778 Eigenvalues --- 0.14959 0.15723 0.15738 0.15897 0.15995 Eigenvalues --- 0.16000 0.16003 0.16011 0.16051 0.16157 Eigenvalues --- 0.16190 0.16255 0.18880 0.21769 0.22070 Eigenvalues --- 0.22659 0.22993 0.23255 0.23733 0.23802 Eigenvalues --- 0.23898 0.24053 0.24265 0.24857 0.24964 Eigenvalues --- 0.25110 0.25234 0.25841 0.26017 0.26291 Eigenvalues --- 0.27640 0.28394 0.32125 0.33315 0.34302 Eigenvalues --- 0.34482 0.34812 0.34978 0.35241 0.35337 Eigenvalues --- 0.35366 0.35380 0.35451 0.35546 0.35821 Eigenvalues --- 0.35887 0.35966 0.36336 0.37033 0.40043 Eigenvalues --- 0.40703 0.40822 0.41325 0.42079 0.42528 Eigenvalues --- 0.43309 0.44252 0.44946 0.45723 0.45977 Eigenvalues --- 0.46680 0.46769 0.46932 0.47815 0.48812 Eigenvalues --- 0.49500 0.50784 0.51890 0.52478 0.52648 Eigenvalues --- 0.53693 0.54099 0.54498 0.55820 0.57258 Eigenvalues --- 0.59990 0.65714 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.91221025D-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= 7.15236644D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 -0.00001 -0.00001 1.84575 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 -0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 -0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 -0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86444 -0.00000 0.00000 0.00001 0.00001 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 -0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04185 -0.00000 0.00000 0.00001 0.00001 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 0.00000 0.00000 0.00001 0.00001 2.00500 D42 -1.08076 -0.00000 0.00000 0.00001 0.00001 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17956 D44 1.01785 0.00000 0.00000 0.00001 0.00001 1.01786 D45 0.10033 -0.00000 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0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08283 -0.00000 0.00000 0.00001 0.00001 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09275 -0.00000 0.00000 -0.00006 -0.00006 -3.09281 D80 0.04965 -0.00000 0.00000 -0.00005 -0.00005 0.04959 D81 0.05913 -0.00000 0.00000 -0.00006 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D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 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 0.000043 0.000004 NO Predicted change in Energy=-5.744597D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200640 5.357080 7.722680 2 9 0 -0.350338 7.417667 1.470765 3 9 0 2.953037 10.149578 4.813952 4 8 0 2.730525 5.925536 5.047786 5 1 0 1.785874 5.732429 4.980420 6 7 0 5.157761 6.088622 1.631122 7 7 0 4.905912 8.150342 2.525098 8 7 0 4.746083 7.199316 3.470542 9 7 0 1.883084 7.727618 8.746275 10 7 0 -0.105876 9.147195 15.942156 11 6 0 5.151224 7.434035 1.443926 12 6 0 4.894560 5.980232 2.920173 13 6 0 4.414740 7.548955 4.827987 14 6 0 2.915063 7.316997 5.135232 15 6 0 2.014600 8.094476 4.123520 16 6 0 1.193858 7.391052 3.236697 17 6 0 0.433594 8.105353 2.323398 18 6 0 0.416624 9.500915 2.307422 19 6 0 1.256349 10.198347 3.160844 20 6 0 2.045559 9.486269 4.024509 21 6 0 2.563439 7.842088 6.471010 22 6 0 2.206554 7.121616 7.593471 23 6 0 1.769027 5.504591 9.340601 24 6 0 1.643034 6.851166 9.725541 25 6 0 1.270526 7.320971 11.068313 26 6 0 1.069428 6.427817 12.128638 27 6 0 0.715354 6.893327 13.384770 28 6 0 0.558092 8.269108 13.595887 29 6 0 0.758891 9.171609 12.542467 30 6 0 1.112211 8.695747 11.291218 31 6 0 0.191972 8.753362 14.890237 32 1 0 5.338795 7.900886 0.486261 33 1 0 4.803957 5.067567 3.491062 34 1 0 1.168695 6.308306 3.199125 35 1 0 -0.299776 9.996159 1.651418 36 1 0 2.577590 8.920122 6.596198 37 1 0 1.618279 4.621557 9.947180 38 1 0 1.190667 5.359524 11.987079 39 1 0 0.561392 6.197749 14.202210 40 1 0 0.636756 10.236140 12.709726 41 1 0 1.268928 9.385409 10.469556 42 1 0 4.668684 8.597142 4.970089 43 1 0 4.999633 6.932018 5.514435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059741 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798734 4.440844 4.571781 0.966537 0.000000 6 N 6.810786 5.668441 5.610933 4.194242 4.765951 7 N 6.491200 5.410785 3.612412 4.005749 4.648607 8 N 5.287135 5.479077 3.704565 2.858791 3.632399 9 N 2.601545 7.616908 4.740659 4.200533 4.262850 10 N 9.340491 14.576426 11.584414 11.709465 11.636108 11 C 7.241715 5.501651 4.854201 4.595994 5.169896 12 C 5.541625 5.628140 4.973867 3.035256 3.737640 13 C 4.252741 5.830449 2.983289 2.349550 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525694 3.617749 2.362372 2.463963 2.523065 16 C 5.027395 2.346010 3.632067 2.790900 2.478322 17 C 6.310920 1.347013 4.090148 4.177294 3.810406 18 C 7.048340 2.372372 3.624478 5.064292 4.818842 19 C 6.718624 3.629049 2.369366 4.898026 4.851358 20 C 5.545333 4.067068 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641752 4.177501 2.861061 2.989122 23 C 1.680987 8.371731 6.593052 4.419269 4.366163 24 C 2.560208 8.510921 6.059648 4.890891 4.877310 25 C 3.989391 9.733934 7.067453 6.350243 6.312804 26 C 4.673176 10.797490 8.420458 7.290404 7.217609 27 C 6.051891 11.973059 9.437654 8.631503 8.551421 28 C 6.758137 12.188879 9.294854 9.125887 9.064682 29 C 6.313447 11.264514 8.093247 8.402058 8.370616 30 C 5.006579 10.010686 6.888922 7.019505 7.004374 31 C 8.181891 13.496681 10.540608 10.550578 10.481938 32 H 8.287625 5.793875 5.429306 5.613607 6.125595 33 H 4.976713 6.014259 5.568013 2.731048 3.430605 34 H 4.736274 2.554480 4.532870 2.450178 1.971181 35 H 8.039487 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414237 9.140202 7.660981 5.190522 5.092233 38 H 4.382367 10.826056 8.803653 7.130590 7.041775 39 H 6.736332 12.822213 10.463093 9.411840 9.314360 40 H 7.149936 11.628946 8.228967 9.037173 9.019205 41 H 4.963955 9.352661 5.950297 6.595649 6.613782 42 H 4.915892 6.231131 2.319025 3.301511 4.064145 43 H 3.897581 6.723786 3.877102 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929590 6.025713 0.000000 10 N 15.552056 14.357200 13.523198 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787180 14.304058 13 C 3.592297 2.430270 1.440379 4.668424 12.104343 14 C 4.337901 3.386849 2.477433 3.777992 11.369490 15 C 4.484970 3.304203 2.947658 4.639153 12.053414 16 C 4.470652 3.855158 3.565074 5.562711 12.891937 17 C 5.183069 4.477090 4.553504 6.595230 13.669201 18 C 5.880434 4.693095 5.039287 6.837683 13.649326 19 C 5.869490 4.232944 4.611762 6.139571 12.896609 20 C 5.192120 3.494933 3.581879 5.041262 12.115030 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833800 4.842912 1.341949 8.896676 23 C 8.441604 7.955572 6.796510 2.303928 7.769450 24 C 8.857449 8.011280 6.991075 1.335947 6.853958 25 C 10.280558 9.321503 8.355862 2.435663 5.383672 26 C 11.270642 10.483973 9.437988 3.713745 4.829004 27 C 12.590901 11.707833 10.706648 4.855438 3.506360 28 C 13.002579 11.894537 11.009374 5.056437 2.591693 29 C 12.161921 10.889833 10.103834 4.214261 3.508034 30 C 10.792638 9.567366 8.752560 2.829886 4.828951 31 C 14.407082 13.246944 12.392111 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574544 13.992125 34 H 4.291799 4.220687 3.696656 5.770240 13.117495 35 H 6.712226 5.591919 6.049152 7.761968 14.317246 36 H 6.271096 4.752630 4.175315 2.554845 9.726227 37 H 9.156257 8.851450 7.640343 3.340646 7.706740 38 H 11.113742 10.541384 9.410484 4.073097 5.627620 39 H 13.385469 12.611203 11.562157 5.818471 3.488823 40 H 12.663999 11.238456 10.558001 4.853345 3.490832 41 H 10.203419 8.824254 8.115159 2.468837 5.647671 42 H 4.204826 2.496775 2.051474 4.772338 11.978533 43 H 3.976989 3.229433 2.076833 4.559675 11.819923 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344724 3.973135 3.596001 2.563682 1.398170 17 C 4.845634 4.977198 4.736251 3.832180 2.395859 18 C 5.237753 5.729100 5.113543 4.359839 2.798179 19 C 5.075361 5.575572 4.446806 3.866745 2.434741 20 C 4.529484 4.650662 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423970 22 C 6.825364 5.510704 3.564634 2.565756 3.608859 23 C 8.804515 7.156612 5.616308 4.720524 5.829729 24 C 9.012895 7.592363 5.670565 4.786021 5.750349 25 C 10.377930 9.017949 6.991405 6.156783 7.027241 26 C 11.482012 9.981372 8.108488 7.287300 8.231222 27 C 12.749630 11.305189 9.345258 8.548280 9.428762 28 C 13.017847 11.747969 9.605646 8.834280 9.585283 29 C 12.061898 10.948845 8.689733 7.934469 8.579959 30 C 10.717962 9.578861 7.348142 6.561051 7.249257 31 C 14.392292 13.156254 10.978672 10.229296 10.939757 32 H 1.081783 3.132121 4.452899 5.275256 4.931268 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495389 3.750669 3.837865 2.795669 2.181849 35 H 6.026686 6.687193 6.189189 5.445186 3.883816 36 H 5.947936 5.246376 2.895132 2.195067 2.666980 37 H 9.627931 7.871394 6.526561 5.665854 6.792147 38 H 11.451972 9.813913 8.151126 7.331647 8.366264 39 H 13.615020 12.087516 10.224975 9.434118 10.358059 40 H 12.455941 11.492476 9.144175 8.431194 8.955898 41 H 10.017089 9.040665 6.715356 5.953411 6.518797 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541181 4.669929 4.969505 4.268213 2.992807 22 C 4.481030 5.646663 6.066896 5.478809 4.284273 23 C 6.414608 7.601874 8.201536 7.777119 6.647636 24 C 6.526740 7.604436 7.972059 7.378915 6.293453 25 C 7.832305 8.819822 9.068325 8.414723 7.409748 26 C 8.944826 9.968006 10.311467 9.730014 8.716872 27 C 10.171533 11.131143 11.384041 10.758461 9.803432 28 C 10.415757 11.274366 11.356355 10.634831 9.762444 29 C 9.484563 10.279694 10.246060 9.450741 8.620333 30 C 8.159914 9.012818 9.046586 8.269315 7.368930 31 C 11.775595 12.585855 12.607003 11.865898 11.047034 32 H 5.000534 5.241934 5.486756 5.394265 5.087046 33 H 4.300709 5.449005 6.348564 6.246557 5.236244 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896305 2.686477 37 H 7.271920 8.465364 9.144288 8.791243 7.676329 38 H 8.983111 10.074694 10.556799 10.065830 9.009072 39 H 11.048369 12.031686 12.345762 11.764332 10.798274 40 H 9.906723 10.604591 10.430577 9.569037 8.830630 41 H 7.503155 8.288318 8.207325 7.353794 6.492454 42 H 4.066167 5.018248 5.097706 4.181059 2.926679 43 H 4.459005 5.692815 6.155333 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105801 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805808 9.843008 10.006240 11.351958 33 H 4.647362 5.272133 6.604460 7.213972 8.658967 34 H 3.873375 4.587909 6.222868 6.566110 7.934733 35 H 6.005538 7.060643 9.142082 8.880143 9.914656 36 H 1.085371 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202793 4.841568 2.712819 2.746668 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954507 6.191977 5.917820 4.623419 3.405013 41 H 4.477273 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888624 6.088781 5.900620 7.096790 43 H 2.770975 3.487066 5.207101 5.385787 6.700976 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487688 13.739102 13.958975 12.959258 11.629398 33 H 9.508139 10.859813 11.418613 10.730035 9.361363 34 H 8.930865 10.212499 10.597653 9.780823 8.437123 35 H 11.152575 12.179064 12.099131 10.973405 9.829065 36 H 6.252522 7.325335 7.314222 6.223266 4.923505 37 H 2.884886 4.218203 5.267038 5.308205 4.319904 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300930 9.451913 9.560803 8.541511 7.253613 43 H 7.710279 8.960955 9.317990 8.508401 7.182897 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837316 4.164441 0.000000 34 H 11.983922 5.223569 3.852244 0.000000 35 H 13.306114 6.127092 7.329625 4.260524 0.000000 36 H 8.631921 6.781918 5.425933 4.510729 5.821335 37 H 6.598483 10.682005 7.213108 6.970187 10.069010 38 H 4.576446 12.487365 9.237067 8.839050 11.425659 39 H 2.672267 14.623663 11.576069 11.020387 13.141229 40 H 2.674152 13.303220 11.360611 10.303513 11.100489 41 H 4.593662 10.882730 8.935299 7.895428 8.977383 42 H 10.884608 4.586778 3.829323 4.541475 6.136483 43 H 10.692827 5.131888 2.758352 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607799 2.211025 0.000000 39 H 8.326332 4.659042 2.450595 0.000000 40 H 6.547822 6.333924 4.960889 4.306018 0.000000 41 H 4.114851 4.805124 4.303109 4.959284 2.478254 42 H 2.668561 7.062696 8.474486 10.385519 8.879456 43 H 3.314975 6.034982 7.673074 9.783382 9.040139 41 42 43 41 H 0.000000 42 H 6.513359 0.000000 43 H 6.670121 1.782829 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): 0.3167416 0.0585091 0.0553886 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 2805.6459145392 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000056 -0.000032 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3127 2972. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2886 543. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000220 0.000000062 0.000000200 2 9 -0.000001524 -0.000000472 0.000000728 3 9 -0.000000571 -0.000000175 -0.000000463 4 8 -0.000000476 -0.000000167 0.000000009 5 1 -0.000000589 -0.000000171 0.000000284 6 7 -0.000001556 -0.000000516 -0.000000738 7 7 -0.000001175 -0.000000436 -0.000000777 8 7 -0.000001049 -0.000000301 -0.000000709 9 7 0.000000501 0.000000158 0.000000117 10 7 0.000002553 0.000000821 0.000000479 11 6 -0.000001541 -0.000000494 -0.000000820 12 6 -0.000001011 -0.000000335 -0.000000574 13 6 -0.000000565 -0.000000208 -0.000000645 14 6 -0.000000568 -0.000000129 -0.000000229 15 6 -0.000000769 -0.000000296 -0.000000010 16 6 -0.000001052 -0.000000318 0.000000277 17 6 -0.000001289 -0.000000395 0.000000460 18 6 -0.000001308 -0.000000485 0.000000274 19 6 -0.000001058 -0.000000288 0.000000002 20 6 -0.000000797 -0.000000284 -0.000000090 21 6 -0.000000119 -0.000000080 -0.000000098 22 6 0.000000218 0.000000093 0.000000010 23 6 0.000000642 0.000000219 0.000000328 24 6 0.000000774 0.000000266 0.000000163 25 6 0.000001196 0.000000370 0.000000270 26 6 0.000001465 0.000000492 0.000000419 27 6 0.000001834 0.000000618 0.000000451 28 6 0.000001883 0.000000609 0.000000379 29 6 0.000001576 0.000000493 0.000000260 30 6 0.000001234 0.000000402 0.000000196 31 6 0.000002242 0.000000746 0.000000469 32 1 -0.000001804 -0.000000597 -0.000000932 33 1 -0.000000967 -0.000000330 -0.000000523 34 1 -0.000001043 -0.000000334 0.000000389 35 1 -0.000001468 -0.000000458 0.000000472 36 1 -0.000000088 -0.000000027 -0.000000234 37 1 0.000000857 0.000000297 0.000000429 38 1 0.000001442 0.000000451 0.000000456 39 1 0.000002050 0.000000668 0.000000584 40 1 0.000001634 0.000000537 0.000000192 41 1 0.000001004 0.000000327 0.000000081 42 1 -0.000000546 -0.000000184 -0.000000788 43 1 -0.000000389 -0.000000148 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002553 RMS 0.000000793 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 0.000000018 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 25 74 DE= -1.73D-11 DEPred=-5.74D-12 R= 3.01D+00 Trust test= 3.01D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 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 --- 0.00070 0.00241 0.00381 0.00520 0.00688 Eigenvalues --- 0.01146 0.01502 0.01555 0.01716 0.01798 Eigenvalues --- 0.01811 0.01842 0.01942 0.02071 0.02078 Eigenvalues --- 0.02090 0.02125 0.02139 0.02145 0.02181 Eigenvalues --- 0.02182 0.02189 0.02211 0.02218 0.02258 Eigenvalues --- 0.02372 0.02421 0.02458 0.02484 0.02508 Eigenvalues --- 0.02540 0.03702 0.04820 0.04995 0.05504 Eigenvalues --- 0.05740 0.06314 0.06687 0.07091 0.07398 Eigenvalues --- 0.07768 0.08491 0.09323 0.11269 0.12792 Eigenvalues --- 0.15005 0.15724 0.15742 0.15900 0.15998 Eigenvalues --- 0.16000 0.16003 0.16012 0.16050 0.16160 Eigenvalues --- 0.16194 0.16262 0.18897 0.21754 0.22070 Eigenvalues --- 0.22677 0.22993 0.23268 0.23727 0.23813 Eigenvalues --- 0.23899 0.24055 0.24266 0.24853 0.24965 Eigenvalues --- 0.25112 0.25233 0.25843 0.26010 0.26288 Eigenvalues --- 0.27641 0.28403 0.32125 0.33356 0.34301 Eigenvalues --- 0.34482 0.34813 0.34979 0.35241 0.35338 Eigenvalues --- 0.35366 0.35380 0.35451 0.35546 0.35821 Eigenvalues --- 0.35889 0.35970 0.36355 0.37035 0.40048 Eigenvalues --- 0.40691 0.40831 0.41328 0.42075 0.42529 Eigenvalues --- 0.43321 0.44281 0.44926 0.45724 0.45987 Eigenvalues --- 0.46683 0.46769 0.46940 0.47816 0.48849 Eigenvalues --- 0.49512 0.50832 0.51881 0.52482 0.52640 Eigenvalues --- 0.53707 0.54122 0.54501 0.55821 0.57264 Eigenvalues --- 0.59996 0.65730 1.26718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-6.06163351D-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= 6.96024354D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 -0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00001 0.00001 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 -0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00001 -0.00001 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76031 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 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0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00001 0.00001 -3.08020 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01490 D33 -3.04483 0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92507 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 -0.00001 -0.00001 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00001 -0.00001 2.00499 D42 -1.08076 0.00000 0.00000 -0.00001 -0.00001 -1.08077 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00001 -0.00001 1.01785 D45 0.10032 0.00000 0.00000 0.00002 0.00002 0.10033 D46 -3.03404 -0.00000 0.00000 0.00001 0.00001 -3.03403 D47 -1.94737 0.00000 0.00000 0.00002 0.00002 -1.94735 D48 1.20146 0.00000 0.00000 0.00001 0.00001 1.20147 D49 2.23809 0.00000 0.00000 0.00002 0.00002 2.23811 D50 -0.89626 0.00000 0.00000 0.00001 0.00001 -0.89625 D51 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10972 D52 -0.02717 0.00000 0.00000 0.00000 0.00000 -0.02717 D53 -0.02177 0.00000 0.00000 -0.00000 -0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 -0.00000 -0.00000 3.06078 D55 0.05296 0.00000 0.00000 -0.00000 -0.00000 0.05296 D56 -3.12592 -0.00000 0.00000 -0.00000 -0.00000 -3.12592 D57 -3.03383 0.00000 0.00000 0.00000 0.00000 -3.03383 D58 0.07048 -0.00000 0.00000 -0.00000 -0.00000 0.07048 D59 3.13790 -0.00000 0.00000 0.00000 0.00000 3.13790 D60 -0.05413 0.00000 0.00000 0.00000 0.00000 -0.05413 D61 0.05299 0.00000 0.00000 0.00000 0.00000 0.05299 D62 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13903 D63 -3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06274 -0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00001 -0.00001 0.08283 D72 -3.11796 -0.00000 0.00000 -0.00001 -0.00001 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00001 -0.00001 0.01649 D75 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 0.00001 0.00001 -3.13204 D78 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00019 D79 -3.09281 0.00000 0.00000 0.00006 0.00006 -3.09274 D80 0.04959 0.00000 0.00000 0.00006 0.00006 0.04965 D81 0.05908 0.00000 0.00000 0.00007 0.00007 0.05914 D82 -3.08171 0.00000 0.00000 0.00006 0.00006 -3.08165 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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 0.000051 0.000004 NO Predicted change in Energy=-7.419306D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200606 5.357084 7.722675 2 9 0 -0.350300 7.417697 1.470706 3 9 0 2.953031 10.149582 4.813958 4 8 0 2.730484 5.925541 5.047781 5 1 0 1.785831 5.732444 4.980413 6 7 0 5.157765 6.088601 1.631148 7 7 0 4.905924 8.150324 2.525119 8 7 0 4.746075 7.199301 3.470562 9 7 0 1.883062 7.727622 8.746274 10 7 0 -0.105833 9.147179 15.942179 11 6 0 5.151242 7.434014 1.443951 12 6 0 4.894549 5.980215 2.920196 13 6 0 4.414719 7.548944 4.828002 14 6 0 2.915034 7.317001 5.135229 15 6 0 2.014594 8.094487 4.123504 16 6 0 1.193864 7.391070 3.236665 17 6 0 0.433621 8.105377 2.323353 18 6 0 0.416660 9.500939 2.307379 19 6 0 1.256373 10.198365 3.160818 20 6 0 2.045563 9.486280 4.024497 21 6 0 2.563406 7.842093 6.471006 22 6 0 2.206523 7.121621 7.593468 23 6 0 1.769007 5.504594 9.340599 24 6 0 1.643020 6.851169 9.725541 25 6 0 1.270525 7.320971 11.068318 26 6 0 1.069511 6.427819 12.128660 27 6 0 0.715448 6.893325 13.384797 28 6 0 0.558114 8.269100 13.595900 29 6 0 0.758829 9.171598 12.542463 30 6 0 1.112140 8.695741 11.291210 31 6 0 0.192006 8.753350 14.890255 32 1 0 5.338829 7.900862 0.486287 33 1 0 4.803931 5.067551 3.491085 34 1 0 1.168697 6.308324 3.199091 35 1 0 -0.299723 9.996189 1.651361 36 1 0 2.577558 8.920127 6.596194 37 1 0 1.618257 4.621561 9.947179 38 1 0 1.190812 5.359532 11.987112 39 1 0 0.561552 6.197749 14.202252 40 1 0 0.636638 10.236125 12.709712 41 1 0 1.268792 9.385401 10.469534 42 1 0 4.668670 8.597128 4.970106 43 1 0 4.999597 6.932001 5.514458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059771 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785493 4.951083 4.236357 0.000000 5 H 2.798738 4.440853 4.571780 0.966537 0.000000 6 N 6.810771 5.668423 5.610945 4.194242 4.765959 7 N 6.491188 5.410768 3.612424 4.005749 4.648612 8 N 5.287120 5.479065 3.704575 2.858792 3.632404 9 N 2.601546 7.616945 4.740658 4.200532 4.262851 10 N 9.340489 14.576502 11.584419 11.709464 11.636113 11 C 7.241703 5.501631 4.854214 4.595993 5.169903 12 C 5.541608 5.628127 4.973877 3.035257 3.737648 13 C 4.252725 5.830443 2.983295 2.349550 3.199054 14 C 3.323636 4.909305 2.850995 1.406366 1.951894 15 C 4.525705 3.617749 2.362372 2.463963 2.523069 16 C 5.027416 2.346010 3.632067 2.790899 2.478331 17 C 6.310945 1.347013 4.090148 4.177292 3.810414 18 C 7.048363 2.372372 3.624479 5.064292 4.818848 19 C 6.718639 3.629048 2.369366 4.898025 4.851361 20 C 5.545342 4.067069 1.373577 3.767637 3.882335 21 C 2.805988 5.802827 2.867424 2.393043 2.697612 22 C 1.769271 6.641778 4.177499 2.861059 2.989122 23 C 1.680986 8.371776 6.593050 4.419267 4.366168 24 C 2.560208 8.510969 6.059646 4.890890 4.877313 25 C 3.989390 9.733992 7.067453 6.350242 6.312808 26 C 4.673174 10.797579 8.420454 7.290402 7.217624 27 C 6.051889 11.973151 9.437652 8.631501 8.551435 28 C 6.758135 12.188948 9.294856 9.125886 9.064686 29 C 6.313446 11.264553 8.093255 8.402057 8.370611 30 C 5.006579 10.010716 6.888928 7.019504 7.004366 31 C 8.181889 13.496754 10.540612 10.550577 10.481943 32 H 8.287614 5.793851 5.429319 5.613607 6.125601 33 H 4.976694 6.014251 5.568021 2.731050 3.430613 34 H 4.736296 2.554481 4.532869 2.450175 1.971193 35 H 8.039515 2.585308 4.539378 6.106390 5.797556 36 H 3.755839 6.090999 2.197477 3.374687 3.660451 37 H 2.414237 9.140251 7.660979 5.190521 5.092240 38 H 4.382364 10.826166 8.803643 7.130586 7.041799 39 H 6.736329 12.822324 10.463088 9.411838 9.314380 40 H 7.149935 11.628966 8.228979 9.037173 9.019193 41 H 4.963955 9.352659 5.950309 6.595648 6.613764 42 H 4.915878 6.231125 2.319033 3.301511 4.064146 43 H 3.897555 6.723781 3.877107 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002193 6.929585 6.025704 0.000000 10 N 15.552041 14.357191 13.523182 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005694 15.516778 12 C 1.320104 2.205808 1.345778 6.787170 14.304039 13 C 3.592297 2.430270 1.440378 4.668412 12.104324 14 C 4.337902 3.386849 2.477434 3.777992 11.369492 15 C 4.484969 3.304201 2.947656 4.639169 12.053441 16 C 4.470640 3.855146 3.565064 5.562738 12.891982 17 C 5.183057 4.477078 4.553495 6.595263 13.669263 18 C 5.880426 4.693086 5.039282 6.837716 13.649392 19 C 5.869489 4.232943 4.611761 6.139595 12.896657 20 C 5.192123 3.494936 3.581882 5.041276 12.115058 21 C 5.764517 4.599176 3.765619 2.377565 9.926288 22 C 6.732475 5.833794 4.842903 1.341949 8.896676 23 C 8.441587 7.955558 6.796491 2.303928 7.769447 24 C 8.857435 8.011269 6.991059 1.335947 6.853957 25 C 10.280543 9.321492 8.355845 2.435663 5.383671 26 C 11.270611 10.483945 9.437954 3.713744 4.829004 27 C 12.590871 11.707807 10.706616 4.855437 3.506360 28 C 13.002564 11.894527 11.009358 5.056437 2.591693 29 C 12.161921 10.889839 10.103835 4.214264 3.508034 30 C 10.792639 9.567373 8.752562 2.829889 4.828951 31 C 14.407067 13.246934 12.392094 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955429 16.434178 33 H 2.151071 3.232179 2.132633 6.574532 13.992101 34 H 4.291781 4.220671 3.696642 5.770266 13.117538 35 H 6.712215 5.591908 6.049145 7.762007 14.317328 36 H 6.271100 4.752635 4.175318 2.554846 9.726231 37 H 9.156238 8.851435 7.640324 3.340645 7.706733 38 H 11.113696 10.541342 9.410434 4.073093 5.627621 39 H 13.385430 12.611168 11.562115 5.818470 3.488823 40 H 12.664009 11.238474 10.558014 4.853349 3.490832 41 H 10.203434 8.824277 8.115179 2.468842 5.647671 42 H 4.204827 2.496776 2.051474 4.772326 11.978514 43 H 3.976989 3.229433 2.076833 4.559653 11.819889 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317390 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560182 1.561686 0.000000 16 C 4.344711 3.973127 3.595995 2.563681 1.398169 17 C 4.845620 4.977190 4.736246 3.832179 2.395859 18 C 5.237743 5.729095 5.113540 4.359839 2.798180 19 C 5.075359 5.575573 4.446805 3.866744 2.434741 20 C 4.529488 4.650666 3.164141 2.587562 1.395654 21 C 5.668749 4.637787 2.492540 1.477722 2.423976 22 C 6.825359 5.510695 3.564623 2.565755 3.608871 23 C 8.804500 7.156591 5.616288 4.720522 5.829746 24 C 9.012884 7.592346 5.670546 4.786020 5.750367 25 C 10.377919 9.017931 6.991386 6.156782 7.027262 26 C 11.481985 9.981337 8.108449 7.287296 8.231251 27 C 12.749605 11.305155 9.345223 8.548278 9.428792 28 C 13.017837 11.747950 9.605627 8.834281 9.585307 29 C 12.061902 10.948842 8.689733 7.934473 8.579976 30 C 10.717967 9.578861 7.348144 6.561055 7.249271 31 C 14.392282 13.156235 10.978654 10.229297 10.939783 32 H 1.081783 3.132121 4.452899 5.275257 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164456 34 H 4.495371 3.750655 3.837856 2.795667 2.181848 35 H 6.026673 6.687186 6.189186 5.445186 3.883816 36 H 5.947940 5.246379 2.895135 2.195067 2.666984 37 H 9.627916 7.871373 6.526541 5.665853 6.792163 38 H 11.451931 9.813861 8.151071 7.331638 8.366296 39 H 13.614986 12.087471 10.224929 9.434114 10.358093 40 H 12.455956 11.492484 9.144188 8.431201 8.955910 41 H 10.017109 9.040681 6.715379 5.953419 6.518801 42 H 3.744260 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541190 4.669939 4.969515 4.268219 2.992811 22 C 4.481050 5.646686 6.066918 5.478825 4.284282 23 C 6.414639 7.601912 8.201572 7.777144 6.647650 24 C 6.526772 7.604477 7.972099 7.378943 6.293469 25 C 7.832342 8.819870 9.068374 8.414758 7.409768 26 C 8.944881 9.968079 10.311539 9.730063 8.716899 27 C 10.171588 11.131219 11.384116 10.758514 9.803461 28 C 10.415799 11.274423 11.356414 10.634875 9.762469 29 C 9.484588 10.279727 10.246096 9.450771 8.620352 30 C 8.159935 9.012844 9.046615 8.269338 7.368945 31 C 11.775639 12.585915 12.607066 11.865944 11.047061 32 H 5.000520 5.241918 5.486744 5.394263 5.087050 33 H 4.300704 5.449000 6.348561 6.246558 5.236247 34 H 1.083690 2.129942 3.399044 3.891217 3.398469 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941961 4.849479 4.837432 3.896309 2.686480 37 H 7.271952 8.465403 9.144326 8.791268 7.676343 38 H 8.983177 10.074782 10.556883 10.065886 9.009100 39 H 11.048435 12.031776 12.345851 11.764393 10.798306 40 H 9.906737 10.604609 10.430600 9.569058 8.830645 41 H 7.503156 8.288319 8.207329 7.353801 6.492461 42 H 4.066161 5.018243 5.097703 4.181058 2.926680 43 H 4.459001 5.692811 6.155331 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020045 4.726746 3.019093 2.506615 1.400876 27 C 7.219115 5.984557 4.403873 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471992 5.548944 4.971852 3.755161 2.420694 30 C 5.105806 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621181 5.691925 4.221625 32 H 6.597218 7.805804 9.842995 10.006231 11.351949 33 H 4.647361 5.272123 6.604437 7.213951 8.658945 34 H 3.873382 4.587928 6.222899 6.566141 7.934769 35 H 6.005549 7.060669 9.142125 8.880191 9.914714 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943584 38 H 6.202785 4.841563 2.712818 2.746666 2.167436 39 H 8.153738 6.872808 5.057082 4.651609 3.403793 40 H 6.954515 6.191981 5.917818 4.623419 3.405013 41 H 4.477281 3.778332 4.072514 2.667565 2.149516 42 H 2.693495 3.888614 6.088762 5.900601 7.096771 43 H 2.770970 3.487047 5.207068 5.385755 6.700943 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487665 13.739080 13.958968 12.959265 11.629406 33 H 9.508098 10.859774 11.418589 10.730028 9.361358 34 H 8.930920 10.212554 10.597693 9.780845 8.437141 35 H 11.152662 12.179157 12.099204 10.973450 9.829100 36 H 6.252519 7.325333 7.314224 6.223273 4.923512 37 H 2.884883 4.218199 5.267031 5.308198 4.319898 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300888 9.451874 9.560784 8.541514 7.253618 43 H 7.710217 8.960896 9.317956 8.508394 7.182893 31 32 33 34 35 31 C 0.000000 32 H 15.319622 0.000000 33 H 12.837291 4.164441 0.000000 34 H 11.983964 5.223550 3.852233 0.000000 35 H 13.306193 6.127076 7.329621 4.260525 0.000000 36 H 8.631925 6.781923 5.425936 4.510732 5.821343 37 H 6.598476 10.681991 7.213083 6.970220 10.069055 38 H 4.576446 12.487328 9.237010 8.839118 11.425762 39 H 2.672267 14.623633 11.576019 11.020453 13.141339 40 H 2.674152 13.303238 11.360615 10.303524 11.100517 41 H 4.593663 10.882751 8.935311 7.895426 8.977387 42 H 10.884589 4.586778 3.829323 4.541467 6.136479 43 H 10.692792 5.131888 2.758351 4.519479 7.238478 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607790 2.211026 0.000000 39 H 8.326328 4.659039 2.450596 0.000000 40 H 6.547833 6.333917 4.960889 4.306018 0.000000 41 H 4.114864 4.805118 4.303109 4.959284 2.478255 42 H 2.668565 7.062677 8.474426 10.385468 8.879475 43 H 3.314976 6.034948 7.672988 9.783308 9.040150 41 42 43 41 H 0.000000 42 H 6.513390 0.000000 43 H 6.670146 1.782829 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): 0.3167427 0.0585090 0.0553884 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 2805.6454240539 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000066 0.000038 -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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3463 1165. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2507 1725. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000238 0.000000078 0.000000179 2 9 -0.000001528 -0.000000485 0.000000716 3 9 -0.000000622 -0.000000235 -0.000000489 4 8 -0.000000516 -0.000000146 -0.000000022 5 1 -0.000000563 -0.000000171 0.000000266 6 7 -0.000001454 -0.000000467 -0.000000695 7 7 -0.000001234 -0.000000372 -0.000000854 8 7 -0.000000943 -0.000000334 -0.000000728 9 7 0.000000521 0.000000168 0.000000077 10 7 0.000002543 0.000000833 0.000000500 11 6 -0.000001565 -0.000000512 -0.000000815 12 6 -0.000001175 -0.000000404 -0.000000600 13 6 -0.000000619 -0.000000192 -0.000000601 14 6 -0.000000452 -0.000000258 -0.000000215 15 6 -0.000000768 -0.000000236 0.000000066 16 6 -0.000001048 -0.000000356 0.000000281 17 6 -0.000001277 -0.000000397 0.000000441 18 6 -0.000001265 -0.000000404 0.000000343 19 6 -0.000001069 -0.000000368 -0.000000002 20 6 -0.000000753 -0.000000197 -0.000000117 21 6 -0.000000111 0.000000029 -0.000000223 22 6 0.000000136 0.000000015 0.000000074 23 6 0.000000706 0.000000241 0.000000292 24 6 0.000000819 0.000000238 0.000000270 25 6 0.000001146 0.000000392 0.000000238 26 6 0.000001456 0.000000493 0.000000408 27 6 0.000001803 0.000000600 0.000000466 28 6 0.000001885 0.000000616 0.000000398 29 6 0.000001606 0.000000508 0.000000272 30 6 0.000001239 0.000000374 0.000000195 31 6 0.000002252 0.000000721 0.000000431 32 1 -0.000001807 -0.000000596 -0.000000920 33 1 -0.000000973 -0.000000322 -0.000000517 34 1 -0.000001058 -0.000000343 0.000000388 35 1 -0.000001481 -0.000000465 0.000000485 36 1 -0.000000073 -0.000000012 -0.000000220 37 1 0.000000828 0.000000275 0.000000397 38 1 0.000001393 0.000000480 0.000000501 39 1 0.000002039 0.000000665 0.000000579 40 1 0.000001648 0.000000533 0.000000189 41 1 0.000001016 0.000000334 0.000000094 42 1 -0.000000539 -0.000000175 -0.000000800 43 1 -0.000000384 -0.000000144 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002543 RMS 0.000000792 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 0.000000023 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 25 75 DE= 3.00D-11 DEPred=-7.42D-12 R=-4.05D+00 Trust test=-4.05D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 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 --- 0.00073 0.00261 0.00373 0.00516 0.00676 Eigenvalues --- 0.01147 0.01507 0.01555 0.01717 0.01798 Eigenvalues --- 0.01814 0.01843 0.01949 0.02072 0.02079 Eigenvalues --- 0.02094 0.02124 0.02139 0.02146 0.02180 Eigenvalues --- 0.02184 0.02189 0.02211 0.02218 0.02262 Eigenvalues --- 0.02377 0.02421 0.02461 0.02486 0.02508 Eigenvalues --- 0.02546 0.03710 0.04822 0.04993 0.05494 Eigenvalues --- 0.05627 0.06317 0.06684 0.07094 0.07394 Eigenvalues --- 0.07766 0.08491 0.09318 0.11247 0.12771 Eigenvalues --- 0.14942 0.15719 0.15740 0.15896 0.15995 Eigenvalues --- 0.16000 0.16003 0.16012 0.16052 0.16157 Eigenvalues --- 0.16192 0.16260 0.18886 0.21765 0.22070 Eigenvalues --- 0.22655 0.22990 0.23261 0.23732 0.23800 Eigenvalues --- 0.23896 0.24062 0.24266 0.24855 0.24961 Eigenvalues --- 0.25111 0.25235 0.25842 0.26044 0.26282 Eigenvalues --- 0.27643 0.28393 0.32125 0.33331 0.34294 Eigenvalues --- 0.34476 0.34798 0.34979 0.35241 0.35337 Eigenvalues --- 0.35365 0.35379 0.35451 0.35547 0.35819 Eigenvalues --- 0.35890 0.35969 0.36349 0.37018 0.40031 Eigenvalues --- 0.40709 0.40794 0.41337 0.42077 0.42531 Eigenvalues --- 0.43327 0.44234 0.44914 0.45719 0.45988 Eigenvalues --- 0.46683 0.46774 0.46939 0.47833 0.48823 Eigenvalues --- 0.49527 0.50793 0.51895 0.52478 0.52650 Eigenvalues --- 0.53691 0.54106 0.54503 0.55813 0.57263 Eigenvalues --- 0.59996 0.65722 1.26687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.20391330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39980 0.60020 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 -0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 -0.00000 -0.00000 -0.00000 2.54549 R4 2.59569 -0.00000 -0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 0.00000 0.00000 -0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 0.00000 2.72192 R13 2.53592 0.00000 -0.00000 0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 -0.00000 0.00000 2.52457 R15 2.19595 0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 -0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 0.00000 -0.00000 2.92587 R19 2.05570 0.00000 -0.00000 0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 -0.00000 0.00000 2.95116 R22 2.79249 0.00000 -0.00000 0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 -0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 -0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 0.00000 2.64883 R38 2.61844 0.00000 -0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 -0.00000 0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 -0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 -0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 -0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 -0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 0.00000 1.90737 A3 1.78742 0.00000 0.00000 -0.00000 0.00000 1.78742 A4 1.78572 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0.00000 0.07048 D59 3.13790 0.00000 -0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 -0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 -0.00000 0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 -0.00000 0.00000 -0.00000 -3.13903 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 -0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 -0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 -0.00000 -0.00000 -0.00000 -0.00000 -0.04073 D71 0.08283 -0.00000 0.00001 0.00000 0.00001 0.08284 D72 -3.11797 0.00000 0.00001 0.00000 0.00001 -3.11797 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 -0.00000 0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 -0.00000 -0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D79 -3.09274 -0.00000 -0.00004 0.00000 -0.00004 -3.09278 D80 0.04965 -0.00000 -0.00004 0.00000 -0.00004 0.04962 D81 0.05914 -0.00000 -0.00004 0.00000 -0.00004 0.05910 D82 -3.08165 -0.00000 -0.00004 0.00000 -0.00004 -3.08168 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 -0.00000 0.00000 -0.00000 0.00725 D85 0.00218 0.00000 -0.00000 0.00000 -0.00000 0.00218 D86 -3.13514 -0.00000 -0.00000 0.00000 -0.00000 -3.13515 D87 3.13886 0.00000 -0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 -0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 -0.00000 0.00000 3.13671 D94 -0.00361 0.00000 0.00000 -0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 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 0.000031 0.000004 NO Predicted change in Energy=-1.066796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200626 5.357082 7.722678 2 9 0 -0.350324 7.417679 1.470743 3 9 0 2.953036 10.149579 4.813954 4 8 0 2.730509 5.925538 5.047784 5 1 0 1.785858 5.732435 4.980417 6 7 0 5.157763 6.088614 1.631131 7 7 0 4.905916 8.150335 2.525106 8 7 0 4.746080 7.199310 3.470550 9 7 0 1.883076 7.727620 8.746274 10 7 0 -0.105860 9.147189 15.942165 11 6 0 5.151230 7.434027 1.443935 12 6 0 4.894557 5.980225 2.920182 13 6 0 4.414732 7.548950 4.827992 14 6 0 2.915052 7.316999 5.135231 15 6 0 2.014598 8.094480 4.123514 16 6 0 1.193860 7.391059 3.236685 17 6 0 0.433604 8.105363 2.323381 18 6 0 0.416638 9.500924 2.307407 19 6 0 1.256358 10.198354 3.160835 20 6 0 2.045561 9.486273 4.024505 21 6 0 2.563427 7.842090 6.471008 22 6 0 2.206542 7.121618 7.593470 23 6 0 1.769018 5.504592 9.340600 24 6 0 1.643028 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069461 6.427818 12.128647 27 6 0 0.715390 6.893327 13.384780 28 6 0 0.558101 8.269105 13.595892 29 6 0 0.758866 9.171605 12.542465 30 6 0 1.112183 8.695745 11.291215 31 6 0 0.191985 8.753358 14.890244 32 1 0 5.338807 7.900877 0.486271 33 1 0 4.803949 5.067561 3.491070 34 1 0 1.168696 6.308313 3.199112 35 1 0 -0.299756 9.996171 1.651398 36 1 0 2.577579 8.920124 6.596196 37 1 0 1.618269 4.621558 9.947179 38 1 0 1.190724 5.359527 11.987091 39 1 0 0.561454 6.197750 14.202226 40 1 0 0.636709 10.236134 12.709720 41 1 0 1.268874 9.385406 10.469547 42 1 0 4.668679 8.597136 4.970096 43 1 0 4.999619 6.932010 5.514444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059752 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440848 4.571781 0.966537 0.000000 6 N 6.810781 5.668435 5.610937 4.194242 4.765955 7 N 6.491195 5.410778 3.612416 4.005749 4.648608 8 N 5.287129 5.479073 3.704569 2.858792 3.632401 9 N 2.601545 7.616922 4.740659 4.200533 4.262851 10 N 9.340490 14.576454 11.584416 11.709464 11.636110 11 C 7.241711 5.501643 4.854205 4.595993 5.169898 12 C 5.541619 5.628136 4.973871 3.035257 3.737644 13 C 4.252736 5.830447 2.983291 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525698 3.617749 2.362372 2.463963 2.523066 16 C 5.027402 2.346010 3.632067 2.790900 2.478325 17 C 6.310929 1.347013 4.090148 4.177293 3.810409 18 C 7.048348 2.372372 3.624479 5.064292 4.818844 19 C 6.718629 3.629048 2.369366 4.898026 4.851359 20 C 5.545336 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802820 2.867426 2.393043 2.697614 22 C 1.769270 6.641762 4.177501 2.861060 2.989122 23 C 1.680986 8.371747 6.593051 4.419268 4.366164 24 C 2.560208 8.510938 6.059647 4.890891 4.877311 25 C 3.989390 9.733956 7.067453 6.350243 6.312806 26 C 4.673175 10.797524 8.420457 7.290403 7.217615 27 C 6.051890 11.973094 9.437653 8.631502 8.551426 28 C 6.758136 12.188904 9.294855 9.125887 9.064684 29 C 6.313447 11.264528 8.093250 8.402058 8.370614 30 C 5.006579 10.010696 6.888924 7.019505 7.004371 31 C 8.181890 13.496708 10.540609 10.550577 10.481940 32 H 8.287621 5.793865 5.429310 5.613607 6.125597 33 H 4.976707 6.014258 5.568017 2.731050 3.430610 34 H 4.736283 2.554481 4.532870 2.450177 1.971186 35 H 8.039497 2.585308 4.539378 6.106391 5.797552 36 H 3.755838 6.090995 2.197480 3.374687 3.660454 37 H 2.414237 9.140220 7.660980 5.190522 5.092235 38 H 4.382366 10.826098 8.803649 7.130589 7.041785 39 H 6.736331 12.822255 10.463091 9.411839 9.314368 40 H 7.149935 11.628952 8.228972 9.037173 9.019200 41 H 4.963955 9.352658 5.950302 6.595649 6.613775 42 H 4.915887 6.231129 2.319028 3.301511 4.064145 43 H 3.897571 6.723784 3.877104 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929588 6.025710 0.000000 10 N 15.552050 14.357196 13.523192 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516784 12 C 1.320105 2.205808 1.345778 6.787176 14.304051 13 C 3.592297 2.430270 1.440379 4.668419 12.104336 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639159 12.053424 16 C 4.470648 3.855153 3.565070 5.562721 12.891954 17 C 5.183065 4.477085 4.553501 6.595242 13.669224 18 C 5.880431 4.693091 5.039285 6.837695 13.649350 19 C 5.869490 4.232943 4.611762 6.139580 12.896626 20 C 5.192121 3.494933 3.581880 5.041267 12.115040 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732480 5.833798 4.842908 1.341949 8.896676 23 C 8.441598 7.955567 6.796503 2.303928 7.769449 24 C 8.857444 8.011276 6.991069 1.335947 6.853958 25 C 10.280552 9.321498 8.355855 2.435663 5.383671 26 C 11.270630 10.483962 9.437975 3.713744 4.829004 27 C 12.590890 11.707822 10.706636 4.855437 3.506360 28 C 13.002574 11.894533 11.009368 5.056437 2.591693 29 C 12.161921 10.889835 10.103835 4.214262 3.508034 30 C 10.792639 9.567369 8.752561 2.829887 4.828951 31 C 14.407077 13.246940 12.392105 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574540 13.992117 34 H 4.291793 4.220680 3.696651 5.770250 13.117511 35 H 6.712222 5.591914 6.049150 7.761982 14.317276 36 H 6.271097 4.752632 4.175316 2.554845 9.726229 37 H 9.156250 8.851444 7.640336 3.340646 7.706737 38 H 11.113725 10.541368 9.410464 4.073096 5.627621 39 H 13.385454 12.611189 11.562141 5.818470 3.488823 40 H 12.664003 11.238463 10.558006 4.853347 3.490832 41 H 10.203425 8.824263 8.115167 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772333 11.978525 43 H 3.976989 3.229433 2.076833 4.559667 11.819911 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560183 1.561687 0.000000 16 C 4.344718 3.973133 3.595999 2.563681 1.398169 17 C 4.845628 4.977196 4.736249 3.832179 2.395859 18 C 5.237749 5.729099 5.113542 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825362 5.510701 3.564630 2.565755 3.608864 23 C 8.804510 7.156605 5.616300 4.720523 5.829735 24 C 9.012891 7.592358 5.670558 4.786020 5.750356 25 C 10.377925 9.017942 6.991397 6.156783 7.027248 26 C 11.482001 9.981359 8.108473 7.287298 8.231233 27 C 12.749620 11.305177 9.345244 8.548279 9.428773 28 C 13.017843 11.747962 9.605638 8.834281 9.585292 29 C 12.061899 10.948844 8.689733 7.934471 8.579965 30 C 10.717964 9.578862 7.348143 6.561053 7.249262 31 C 14.392288 13.156247 10.978665 10.229296 10.939767 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495382 3.750665 3.837862 2.795669 2.181849 35 H 6.026681 6.687191 6.189188 5.445186 3.883816 36 H 5.947937 5.246377 2.895133 2.195067 2.666982 37 H 9.627926 7.871387 6.526554 5.665853 6.792153 38 H 11.451956 9.813893 8.151104 7.331643 8.366276 39 H 13.615007 12.087499 10.224957 9.434116 10.358072 40 H 12.455947 11.492480 9.144181 8.431197 8.955902 41 H 10.017097 9.040672 6.715365 5.953414 6.518798 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541185 4.669932 4.969508 4.268215 2.992809 22 C 4.481037 5.646671 6.066904 5.478815 4.284276 23 C 6.414619 7.601888 8.201549 7.777128 6.647641 24 C 6.526751 7.604451 7.972074 7.378925 6.293459 25 C 7.832319 8.819840 9.068343 8.414736 7.409756 26 C 8.944847 9.968034 10.311494 9.730032 8.716882 27 C 10.171554 11.131172 11.384069 10.758481 9.803442 28 C 10.415772 11.274387 11.356376 10.634847 9.762453 29 C 9.484572 10.279706 10.246072 9.450751 8.620340 30 C 8.159921 9.012827 9.046596 8.269323 7.368935 31 C 11.775612 12.585877 12.607026 11.865915 11.047044 32 H 5.000527 5.241927 5.486751 5.394263 5.087047 33 H 4.300709 5.449005 6.348564 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941958 4.849475 4.837428 3.896307 2.686478 37 H 7.271932 8.465378 9.144302 8.791251 7.676334 38 H 8.983136 10.074728 10.556831 10.065851 9.009082 39 H 11.048394 12.031720 12.345796 11.764355 10.798286 40 H 9.906728 10.604597 10.430584 9.569044 8.830635 41 H 7.503155 8.288317 8.207325 7.353796 6.492456 42 H 4.066165 5.018246 5.097705 4.181059 2.926680 43 H 4.459004 5.692814 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216930 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165190 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621182 5.691925 4.221625 32 H 6.597217 7.805806 9.843003 10.006237 11.351954 33 H 4.647362 5.272130 6.604453 7.213965 8.658959 34 H 3.873377 4.587916 6.222880 6.566122 7.934747 35 H 6.005542 7.060652 9.142097 8.880161 9.914677 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202790 4.841566 2.712819 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954510 6.191979 5.917819 4.623419 3.405013 41 H 4.477276 3.778330 4.072516 2.667565 2.149516 42 H 2.693495 3.888620 6.088774 5.900612 7.096782 43 H 2.770973 3.487059 5.207089 5.385775 6.700964 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487679 13.739093 13.958972 12.959260 11.629401 33 H 9.508124 10.859799 11.418604 10.730034 9.361362 34 H 8.930886 10.212520 10.597668 9.780831 8.437129 35 H 11.152607 12.179098 12.099158 10.973420 9.829077 36 H 6.252521 7.325335 7.314223 6.223269 4.923508 37 H 2.884885 4.218201 5.267035 5.308202 4.319901 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300913 9.451898 9.560796 8.541512 7.253615 43 H 7.710255 8.960932 9.317978 8.508399 7.182896 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837307 4.164441 0.000000 34 H 11.983938 5.223561 3.852242 0.000000 35 H 13.306143 6.127085 7.329625 4.260525 0.000000 36 H 8.631923 6.781919 5.425935 4.510730 5.821338 37 H 6.598480 10.682000 7.213100 6.970199 10.069026 38 H 4.576446 12.487350 9.237046 8.839076 11.425698 39 H 2.672267 14.623651 11.576051 11.020413 13.141271 40 H 2.674152 13.303227 11.360613 10.303517 11.100497 41 H 4.593662 10.882737 8.935305 7.895427 8.977382 42 H 10.884600 4.586778 3.829323 4.541473 6.136482 43 H 10.692814 5.131888 2.758351 4.519484 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607796 2.211026 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547826 6.333921 4.960889 4.306018 0.000000 41 H 4.114856 4.805121 4.303109 4.959284 2.478255 42 H 2.668562 7.062689 8.474462 10.385499 8.879464 43 H 3.314975 6.034970 7.673041 9.783354 9.040144 41 42 43 41 H 0.000000 42 H 6.513371 0.000000 43 H 6.670132 1.782829 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): 0.3167420 0.0585090 0.0553885 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 2805.6457371653 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000040 -0.000023 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3247 1795. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2493 1744. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 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 0.000000222 0.000000080 0.000000181 2 9 -0.000001528 -0.000000485 0.000000724 3 9 -0.000000594 -0.000000201 -0.000000461 4 8 -0.000000538 -0.000000175 -0.000000012 5 1 -0.000000539 -0.000000171 0.000000275 6 7 -0.000001489 -0.000000482 -0.000000681 7 7 -0.000001229 -0.000000375 -0.000000851 8 7 -0.000000966 -0.000000334 -0.000000671 9 7 0.000000524 0.000000166 0.000000033 10 7 0.000002548 0.000000828 0.000000498 11 6 -0.000001538 -0.000000522 -0.000000825 12 6 -0.000001127 -0.000000399 -0.000000661 13 6 -0.000000596 -0.000000190 -0.000000605 14 6 -0.000000513 -0.000000169 -0.000000148 15 6 -0.000000778 -0.000000237 -0.000000014 16 6 -0.000001034 -0.000000328 0.000000289 17 6 -0.000001299 -0.000000409 0.000000434 18 6 -0.000001293 -0.000000428 0.000000314 19 6 -0.000001040 -0.000000326 0.000000023 20 6 -0.000000789 -0.000000266 -0.000000130 21 6 -0.000000127 -0.000000052 -0.000000109 22 6 0.000000204 0.000000094 -0.000000004 23 6 0.000000679 0.000000212 0.000000303 24 6 0.000000788 0.000000265 0.000000228 25 6 0.000001166 0.000000380 0.000000283 26 6 0.000001467 0.000000476 0.000000419 27 6 0.000001825 0.000000592 0.000000471 28 6 0.000001884 0.000000618 0.000000385 29 6 0.000001585 0.000000517 0.000000250 30 6 0.000001229 0.000000409 0.000000199 31 6 0.000002246 0.000000734 0.000000452 32 1 -0.000001806 -0.000000594 -0.000000917 33 1 -0.000000971 -0.000000314 -0.000000512 34 1 -0.000001047 -0.000000339 0.000000397 35 1 -0.000001469 -0.000000468 0.000000471 36 1 -0.000000084 -0.000000044 -0.000000241 37 1 0.000000842 0.000000267 0.000000431 38 1 0.000001424 0.000000464 0.000000477 39 1 0.000002050 0.000000668 0.000000579 40 1 0.000001638 0.000000529 0.000000187 41 1 0.000001004 0.000000327 0.000000085 42 1 -0.000000540 -0.000000183 -0.000000801 43 1 -0.000000394 -0.000000135 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002548 RMS 0.000000792 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 0.000000009 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 25 76 DE= -1.27D-11 DEPred=-1.07D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00069 0.00241 0.00381 0.00519 0.00694 Eigenvalues --- 0.01149 0.01503 0.01555 0.01716 0.01798 Eigenvalues --- 0.01810 0.01843 0.01942 0.02071 0.02078 Eigenvalues --- 0.02090 0.02126 0.02139 0.02145 0.02181 Eigenvalues --- 0.02182 0.02189 0.02211 0.02218 0.02258 Eigenvalues --- 0.02375 0.02422 0.02461 0.02485 0.02508 Eigenvalues --- 0.02542 0.03707 0.04817 0.04997 0.05505 Eigenvalues --- 0.05732 0.06325 0.06686 0.07087 0.07397 Eigenvalues --- 0.07762 0.08491 0.09324 0.11281 0.12793 Eigenvalues --- 0.15021 0.15723 0.15742 0.15899 0.15997 Eigenvalues --- 0.16000 0.16003 0.16013 0.16051 0.16162 Eigenvalues --- 0.16197 0.16267 0.18923 0.21738 0.22070 Eigenvalues --- 0.22671 0.22993 0.23271 0.23732 0.23810 Eigenvalues --- 0.23899 0.24065 0.24270 0.24856 0.24964 Eigenvalues --- 0.25114 0.25237 0.25845 0.26039 0.26290 Eigenvalues --- 0.27640 0.28407 0.32124 0.33368 0.34305 Eigenvalues --- 0.34487 0.34809 0.34980 0.35242 0.35339 Eigenvalues --- 0.35366 0.35380 0.35451 0.35547 0.35824 Eigenvalues --- 0.35891 0.35974 0.36362 0.37034 0.40065 Eigenvalues --- 0.40699 0.40833 0.41337 0.42071 0.42532 Eigenvalues --- 0.43324 0.44294 0.44923 0.45724 0.45984 Eigenvalues --- 0.46688 0.46774 0.46946 0.47834 0.48859 Eigenvalues --- 0.49532 0.50851 0.51860 0.52481 0.52652 Eigenvalues --- 0.53719 0.54112 0.54500 0.55813 0.57268 Eigenvalues --- 0.60001 0.65736 1.26712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.48011076D-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= 6.89472290D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 -0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 -0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 -0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08145 -0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 -0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 0.00000 0.00000 -0.00000 -0.00000 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76031 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 -0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08020 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01490 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92507 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 -0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08077 D43 -2.17957 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00000 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-3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00000 -0.00000 0.08283 D72 -3.11797 -0.00000 0.00000 -0.00001 -0.00001 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00000 -0.00000 0.01649 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09278 0.00000 0.00000 0.00004 0.00004 -3.09274 D80 0.04962 0.00000 0.00000 0.00004 0.00004 0.04965 D81 0.05910 0.00000 0.00000 0.00004 0.00004 0.05914 D82 -3.08168 0.00000 0.00000 0.00004 0.00004 -3.08165 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13514 D87 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.306735D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200609 5.357084 7.722675 2 9 0 -0.350303 7.417696 1.470711 3 9 0 2.953033 10.149582 4.813958 4 8 0 2.730487 5.925541 5.047781 5 1 0 1.785834 5.732443 4.980413 6 7 0 5.157764 6.088602 1.631146 7 7 0 4.905923 8.150324 2.525117 8 7 0 4.746075 7.199301 3.470560 9 7 0 1.883064 7.727622 8.746274 10 7 0 -0.105837 9.147181 15.942177 11 6 0 5.151240 7.434014 1.443948 12 6 0 4.894549 5.980215 2.920194 13 6 0 4.414720 7.548944 4.828001 14 6 0 2.915037 7.317001 5.135230 15 6 0 2.014595 8.094487 4.123506 16 6 0 1.193863 7.391070 3.236668 17 6 0 0.433619 8.105377 2.323357 18 6 0 0.416658 9.500938 2.307383 19 6 0 1.256373 10.198364 3.160821 20 6 0 2.045564 9.486280 4.024498 21 6 0 2.563409 7.842093 6.471006 22 6 0 2.206525 7.121620 7.593468 23 6 0 1.769008 5.504594 9.340599 24 6 0 1.643021 6.851169 9.725541 25 6 0 1.270525 7.320971 11.068318 26 6 0 1.069508 6.427819 12.128659 27 6 0 0.715443 6.893326 13.384796 28 6 0 0.558112 8.269101 13.595899 29 6 0 0.758830 9.171599 12.542463 30 6 0 1.112142 8.695741 11.291209 31 6 0 0.192003 8.753351 14.890253 32 1 0 5.338826 7.900863 0.486285 33 1 0 4.803932 5.067552 3.491083 34 1 0 1.168697 6.308324 3.199094 35 1 0 -0.299726 9.996188 1.651366 36 1 0 2.577561 8.920126 6.596194 37 1 0 1.618258 4.621560 9.947178 38 1 0 1.190807 5.359532 11.987111 39 1 0 0.561545 6.197750 14.202250 40 1 0 0.636641 10.236126 12.709711 41 1 0 1.268797 9.385401 10.469534 42 1 0 4.668671 8.597129 4.970105 43 1 0 4.999600 6.932002 5.514456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059769 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785493 4.951083 4.236357 0.000000 5 H 2.798738 4.440853 4.571780 0.966537 0.000000 6 N 6.810772 5.668424 5.610944 4.194242 4.765958 7 N 6.491189 5.410769 3.612423 4.005749 4.648611 8 N 5.287121 5.479066 3.704575 2.858791 3.632403 9 N 2.601546 7.616942 4.740658 4.200532 4.262851 10 N 9.340489 14.576495 11.584418 11.709464 11.636112 11 C 7.241704 5.501632 4.854213 4.595993 5.169902 12 C 5.541609 5.628128 4.973876 3.035257 3.737647 13 C 4.252726 5.830443 2.983294 2.349550 3.199054 14 C 3.323636 4.909305 2.850995 1.406366 1.951894 15 C 4.525704 3.617749 2.362372 2.463963 2.523068 16 C 5.027414 2.346010 3.632067 2.790899 2.478330 17 C 6.310943 1.347013 4.090148 4.177293 3.810413 18 C 7.048361 2.372372 3.624479 5.064292 4.818847 19 C 6.718638 3.629048 2.369366 4.898025 4.851360 20 C 5.545341 4.067069 1.373577 3.767637 3.882335 21 C 2.805988 5.802826 2.867425 2.393043 2.697612 22 C 1.769271 6.641776 4.177499 2.861060 2.989122 23 C 1.680986 8.371773 6.593050 4.419267 4.366167 24 C 2.560208 8.510965 6.059646 4.890890 4.877313 25 C 3.989390 9.733987 7.067453 6.350242 6.312808 26 C 4.673175 10.797574 8.420454 7.290402 7.217624 27 C 6.051889 11.973145 9.437652 8.631501 8.551434 28 C 6.758136 12.188942 9.294856 9.125886 9.064686 29 C 6.313446 11.264548 8.093254 8.402057 8.370611 30 C 5.006579 10.010711 6.888928 7.019504 7.004366 31 C 8.181889 13.496748 10.540611 10.550577 10.481943 32 H 8.287615 5.793852 5.429318 5.613606 6.125600 33 H 4.976695 6.014251 5.568021 2.731050 3.430612 34 H 4.736295 2.554481 4.532869 2.450175 1.971192 35 H 8.039512 2.585308 4.539378 6.106390 5.797555 36 H 3.755838 6.090999 2.197478 3.374687 3.660451 37 H 2.414237 9.140247 7.660979 5.190521 5.092239 38 H 4.382364 10.826160 8.803644 7.130587 7.041799 39 H 6.736330 12.822318 10.463088 9.411838 9.314380 40 H 7.149935 11.628961 8.228978 9.037173 9.019193 41 H 4.963955 9.352656 5.950308 6.595648 6.613764 42 H 4.915879 6.231125 2.319032 3.301511 4.064146 43 H 3.897557 6.723781 3.877107 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002194 6.929585 6.025704 0.000000 10 N 15.552042 14.357192 13.523184 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005694 15.516779 12 C 1.320104 2.205808 1.345778 6.787170 14.304040 13 C 3.592297 2.430270 1.440379 4.668413 12.104326 14 C 4.337902 3.386849 2.477434 3.777992 11.369492 15 C 4.484969 3.304201 2.947656 4.639168 12.053438 16 C 4.470641 3.855147 3.565065 5.562736 12.891978 17 C 5.183057 4.477078 4.553496 6.595260 13.669258 18 C 5.880427 4.693087 5.039282 6.837713 13.649386 19 C 5.869489 4.232943 4.611761 6.139593 12.896653 20 C 5.192123 3.494935 3.581882 5.041275 12.115056 21 C 5.764517 4.599176 3.765619 2.377565 9.926288 22 C 6.732476 5.833795 4.842904 1.341949 8.896676 23 C 8.441588 7.955559 6.796493 2.303928 7.769447 24 C 8.857436 8.011270 6.991060 1.335947 6.853957 25 C 10.280544 9.321493 8.355846 2.435663 5.383671 26 C 11.270612 10.483947 9.437956 3.713744 4.829004 27 C 12.590873 11.707809 10.706618 4.855437 3.506360 28 C 13.002565 11.894528 11.009359 5.056437 2.591693 29 C 12.161921 10.889839 10.103836 4.214264 3.508034 30 C 10.792640 9.567373 8.752563 2.829889 4.828951 31 C 14.407068 13.246935 12.392096 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955430 16.434179 33 H 2.151071 3.232179 2.132633 6.574532 13.992103 34 H 4.291782 4.220672 3.696643 5.770264 13.117534 35 H 6.712216 5.591908 6.049145 7.762003 14.317321 36 H 6.271099 4.752635 4.175318 2.554846 9.726231 37 H 9.156239 8.851436 7.640325 3.340645 7.706734 38 H 11.113699 10.541344 9.410437 4.073094 5.627621 39 H 13.385433 12.611170 11.562117 5.818470 3.488823 40 H 12.664009 11.238474 10.558014 4.853349 3.490832 41 H 10.203434 8.824277 8.115179 2.468842 5.647671 42 H 4.204827 2.496776 2.051474 4.772327 11.978516 43 H 3.976989 3.229433 2.076833 4.559655 11.819892 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317390 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560182 1.561686 0.000000 16 C 4.344711 3.973127 3.595996 2.563681 1.398169 17 C 4.845620 4.977190 4.736246 3.832179 2.395859 18 C 5.237744 5.729095 5.113540 4.359839 2.798180 19 C 5.075359 5.575573 4.446805 3.866744 2.434741 20 C 4.529487 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637787 2.492540 1.477722 2.423976 22 C 6.825359 5.510696 3.564624 2.565755 3.608870 23 C 8.804501 7.156593 5.616289 4.720522 5.829744 24 C 9.012884 7.592348 5.670548 4.786020 5.750366 25 C 10.377920 9.017932 6.991387 6.156782 7.027260 26 C 11.481987 9.981339 8.108452 7.287296 8.231249 27 C 12.749607 11.305157 9.345225 8.548278 9.428789 28 C 13.017838 11.747952 9.605629 8.834281 9.585305 29 C 12.061902 10.948843 8.689733 7.934473 8.579974 30 C 10.717967 9.578861 7.348145 6.561055 7.249269 31 C 14.392283 13.156236 10.978655 10.229297 10.939781 32 H 1.081783 3.132121 4.452899 5.275257 4.931265 33 H 3.148258 1.080315 2.845372 3.366179 4.164456 34 H 4.495372 3.750655 3.837857 2.795667 2.181848 35 H 6.026674 6.687187 6.189186 5.445186 3.883816 36 H 5.947940 5.246379 2.895135 2.195067 2.666983 37 H 9.627917 7.871374 6.526543 5.665853 6.792162 38 H 11.451933 9.813864 8.151074 7.331639 8.366295 39 H 13.614988 12.087474 10.224932 9.434114 10.358091 40 H 12.455956 11.492485 9.144189 8.431201 8.955908 41 H 10.017109 9.040681 6.715379 5.953418 6.518799 42 H 3.744260 3.331875 1.087831 2.177436 2.830812 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541189 4.669938 4.969514 4.268218 2.992811 22 C 4.481049 5.646684 6.066916 5.478823 4.284281 23 C 6.414636 7.601909 8.201570 7.777142 6.647649 24 C 6.526769 7.604474 7.972096 7.378941 6.293468 25 C 7.832339 8.819866 9.068369 8.414755 7.409767 26 C 8.944877 9.968075 10.311535 9.730060 8.716897 27 C 10.171585 11.131214 11.384111 10.758510 9.803458 28 C 10.415795 11.274418 11.356409 10.634871 9.762467 29 C 9.484585 10.279723 10.246092 9.450767 8.620349 30 C 8.159932 9.012841 9.046611 8.269335 7.368943 31 C 11.775636 12.585910 12.607061 11.865940 11.047059 32 H 5.000521 5.241919 5.486745 5.394263 5.087049 33 H 4.300704 5.449000 6.348561 6.246558 5.236247 34 H 1.083690 2.129942 3.399044 3.891217 3.398469 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941960 4.849479 4.837432 3.896309 2.686479 37 H 7.271949 8.465400 9.144323 8.791266 7.676342 38 H 8.983173 10.074777 10.556878 10.065883 9.009098 39 H 11.048431 12.031770 12.345845 11.764389 10.798304 40 H 9.906735 10.604605 10.430595 9.569054 8.830643 41 H 7.503154 8.288316 8.207326 7.353798 6.492459 42 H 4.066162 5.018243 5.097703 4.181058 2.926679 43 H 4.459001 5.692811 6.155331 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726746 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105806 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621181 5.691925 4.221625 32 H 6.597218 7.805804 9.842996 10.006232 11.351950 33 H 4.647361 5.272123 6.604438 7.213953 8.658946 34 H 3.873381 4.587926 6.222897 6.566139 7.934766 35 H 6.005548 7.060667 9.142122 8.880187 9.914709 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943584 38 H 6.202786 4.841563 2.712819 2.746666 2.167436 39 H 8.153738 6.872808 5.057083 4.651609 3.403793 40 H 6.954514 6.191981 5.917818 4.623419 3.405013 41 H 4.477281 3.778332 4.072515 2.667565 2.149516 42 H 2.693495 3.888614 6.088763 5.900602 7.096772 43 H 2.770970 3.487049 5.207070 5.385758 6.700945 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487666 13.739082 13.958969 12.959265 11.629406 33 H 9.508101 10.859776 11.418591 10.730029 9.361359 34 H 8.930916 10.212551 10.597690 9.780843 8.437138 35 H 11.152656 12.179150 12.099198 10.973444 9.829096 36 H 6.252519 7.325334 7.314224 6.223273 4.923512 37 H 2.884884 4.218199 5.267032 5.308198 4.319898 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300891 9.451877 9.560786 8.541515 7.253619 43 H 7.710221 8.960900 9.317959 8.508396 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319622 0.000000 33 H 12.837293 4.164441 0.000000 34 H 11.983961 5.223551 3.852234 0.000000 35 H 13.306186 6.127077 7.329621 4.260525 0.000000 36 H 8.631924 6.781922 5.425935 4.510732 5.821342 37 H 6.598477 10.681992 7.213085 6.970217 10.069052 38 H 4.576446 12.487330 9.237013 8.839114 11.425756 39 H 2.672267 14.623635 11.576022 11.020450 13.141332 40 H 2.674152 13.303238 11.360615 10.303522 11.100511 41 H 4.593663 10.882750 8.935311 7.895425 8.977383 42 H 10.884591 4.586778 3.829323 4.541468 6.136479 43 H 10.692796 5.131888 2.758351 4.519480 7.238478 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607791 2.211027 0.000000 39 H 8.326328 4.659039 2.450596 0.000000 40 H 6.547833 6.333917 4.960889 4.306018 0.000000 41 H 4.114864 4.805118 4.303109 4.959284 2.478255 42 H 2.668565 7.062678 8.474429 10.385471 8.879475 43 H 3.314976 6.034951 7.672993 9.783313 9.040151 41 42 43 41 H 0.000000 42 H 6.513389 0.000000 43 H 6.670146 1.782829 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): 0.3167426 0.0585090 0.0553884 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 2805.6454821635 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000037 0.000021 -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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3207 1058. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3074 2926. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000231 0.000000083 0.000000186 2 9 -0.000001533 -0.000000488 0.000000718 3 9 -0.000000593 -0.000000212 -0.000000467 4 8 -0.000000522 -0.000000150 -0.000000011 5 1 -0.000000563 -0.000000182 0.000000269 6 7 -0.000001473 -0.000000457 -0.000000716 7 7 -0.000001234 -0.000000401 -0.000000832 8 7 -0.000000958 -0.000000326 -0.000000691 9 7 0.000000530 0.000000187 0.000000042 10 7 0.000002546 0.000000828 0.000000488 11 6 -0.000001547 -0.000000540 -0.000000829 12 6 -0.000001147 -0.000000368 -0.000000621 13 6 -0.000000606 -0.000000198 -0.000000621 14 6 -0.000000463 -0.000000186 -0.000000206 15 6 -0.000000777 -0.000000264 0.000000036 16 6 -0.000001037 -0.000000347 0.000000293 17 6 -0.000001275 -0.000000403 0.000000439 18 6 -0.000001267 -0.000000383 0.000000342 19 6 -0.000001068 -0.000000375 -0.000000001 20 6 -0.000000793 -0.000000219 -0.000000141 21 6 -0.000000114 -0.000000001 -0.000000195 22 6 0.000000151 0.000000014 0.000000087 23 6 0.000000693 0.000000213 0.000000278 24 6 0.000000794 0.000000251 0.000000250 25 6 0.000001160 0.000000402 0.000000260 26 6 0.000001455 0.000000477 0.000000426 27 6 0.000001802 0.000000604 0.000000474 28 6 0.000001885 0.000000606 0.000000395 29 6 0.000001602 0.000000508 0.000000264 30 6 0.000001243 0.000000400 0.000000190 31 6 0.000002250 0.000000730 0.000000448 32 1 -0.000001807 -0.000000595 -0.000000918 33 1 -0.000000971 -0.000000325 -0.000000510 34 1 -0.000001055 -0.000000332 0.000000391 35 1 -0.000001476 -0.000000471 0.000000484 36 1 -0.000000077 -0.000000021 -0.000000229 37 1 0.000000836 0.000000266 0.000000420 38 1 0.000001404 0.000000464 0.000000485 39 1 0.000002041 0.000000668 0.000000571 40 1 0.000001647 0.000000536 0.000000188 41 1 0.000001014 0.000000328 0.000000093 42 1 -0.000000540 -0.000000182 -0.000000797 43 1 -0.000000387 -0.000000140 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002546 RMS 0.000000792 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 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 25 77 DE= 1.18D-11 DEPred=-2.31D-12 R=-5.13D+00 Trust test=-5.13D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00072 0.00259 0.00372 0.00516 0.00675 Eigenvalues --- 0.01147 0.01507 0.01556 0.01717 0.01798 Eigenvalues --- 0.01812 0.01843 0.01949 0.02072 0.02079 Eigenvalues --- 0.02094 0.02125 0.02139 0.02146 0.02180 Eigenvalues --- 0.02184 0.02189 0.02211 0.02218 0.02263 Eigenvalues --- 0.02378 0.02422 0.02463 0.02486 0.02508 Eigenvalues --- 0.02546 0.03715 0.04822 0.04996 0.05497 Eigenvalues --- 0.05641 0.06314 0.06682 0.07094 0.07395 Eigenvalues --- 0.07762 0.08491 0.09320 0.11245 0.12775 Eigenvalues --- 0.14950 0.15717 0.15741 0.15894 0.15994 Eigenvalues --- 0.16000 0.16003 0.16011 0.16052 0.16158 Eigenvalues --- 0.16195 0.16265 0.18894 0.21763 0.22071 Eigenvalues --- 0.22658 0.22992 0.23260 0.23729 0.23803 Eigenvalues --- 0.23894 0.24066 0.24265 0.24855 0.24963 Eigenvalues --- 0.25111 0.25241 0.25844 0.26061 0.26289 Eigenvalues --- 0.27641 0.28398 0.32123 0.33343 0.34299 Eigenvalues --- 0.34479 0.34798 0.34979 0.35240 0.35339 Eigenvalues --- 0.35365 0.35378 0.35451 0.35547 0.35822 Eigenvalues --- 0.35891 0.35972 0.36354 0.37010 0.40044 Eigenvalues --- 0.40713 0.40814 0.41334 0.42082 0.42533 Eigenvalues --- 0.43322 0.44253 0.44920 0.45721 0.45978 Eigenvalues --- 0.46686 0.46778 0.46947 0.47855 0.48823 Eigenvalues --- 0.49543 0.50772 0.51905 0.52477 0.52656 Eigenvalues --- 0.53708 0.54107 0.54500 0.55807 0.57266 Eigenvalues --- 0.59999 0.65740 1.26692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-7.15127372D-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= 7.24968420D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93545 A26 1.84575 -0.00000 0.00000 -0.00001 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2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00001 0.00001 3.13744 D5 -2.86444 0.00000 0.00000 0.00001 0.00001 -2.86443 D6 -0.76031 0.00000 0.00000 0.00001 0.00001 -0.76029 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08020 -0.00000 0.00000 -0.00001 -0.00001 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D30 1.14853 -0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01490 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92507 0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 0.00000 0.00000 0.00000 0.00000 1.16569 D39 -0.04185 -0.00000 0.00000 0.00001 0.00001 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00001 0.00001 -3.12760 D41 2.00500 0.00000 0.00000 0.00001 0.00001 2.00500 D42 -1.08077 -0.00000 0.00000 0.00001 0.00001 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17956 D44 1.01785 0.00000 0.00000 0.00001 0.00001 1.01786 D45 0.10033 -0.00000 0.00000 -0.00002 -0.00002 0.10031 D46 -3.03403 -0.00000 0.00000 -0.00001 -0.00001 -3.03404 D47 -1.94735 -0.00000 0.00000 -0.00002 -0.00002 -1.94737 D48 1.20147 -0.00000 0.00000 -0.00001 -0.00001 1.20146 D49 2.23811 -0.00000 0.00000 -0.00002 -0.00002 2.23809 D50 -0.89625 -0.00000 0.00000 -0.00001 -0.00001 -0.89627 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 0.00000 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D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.049083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200645 5.357080 7.722682 2 9 0 -0.350342 7.417660 1.470772 3 9 0 2.953036 10.149578 4.813951 4 8 0 2.730530 5.925536 5.047786 5 1 0 1.785880 5.732427 4.980421 6 7 0 5.157761 6.088626 1.631119 7 7 0 4.905911 8.150345 2.525096 8 7 0 4.746084 7.199319 3.470540 9 7 0 1.883087 7.727618 8.746275 10 7 0 -0.105881 9.147196 15.942154 11 6 0 5.151223 7.434039 1.443923 12 6 0 4.894562 5.980235 2.920170 13 6 0 4.414743 7.548958 4.827985 14 6 0 2.915066 7.316997 5.135232 15 6 0 2.014600 8.094474 4.123522 16 6 0 1.193857 7.391049 3.236701 17 6 0 0.433591 8.105348 2.323402 18 6 0 0.416619 9.500910 2.307427 19 6 0 1.256344 10.198344 3.160847 20 6 0 2.045557 9.486267 4.024510 21 6 0 2.563443 7.842088 6.471010 22 6 0 2.206557 7.121616 7.593472 23 6 0 1.769031 5.504591 9.340602 24 6 0 1.643036 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069413 6.427816 12.128634 27 6 0 0.715337 6.893327 13.384766 28 6 0 0.558090 8.269109 13.595885 29 6 0 0.758904 9.171610 12.542469 30 6 0 1.112226 8.695748 11.291221 31 6 0 0.191969 8.753364 14.890235 32 1 0 5.338793 7.900890 0.486259 33 1 0 4.803960 5.067571 3.491059 34 1 0 1.168696 6.308303 3.199129 35 1 0 -0.299784 9.996153 1.651424 36 1 0 2.577593 8.920122 6.596198 37 1 0 1.618285 4.621556 9.947181 38 1 0 1.190640 5.359523 11.987072 39 1 0 0.561363 6.197749 14.202203 40 1 0 0.636780 10.236143 12.709730 41 1 0 1.268953 9.385411 10.469561 42 1 0 4.668684 8.597145 4.970086 43 1 0 4.999637 6.932022 5.514433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059738 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798734 4.440843 4.571781 0.966537 0.000000 6 N 6.810788 5.668443 5.610932 4.194242 4.765950 7 N 6.491201 5.410788 3.612411 4.005749 4.648607 8 N 5.287136 5.479078 3.704564 2.858791 3.632399 9 N 2.601545 7.616903 4.740659 4.200533 4.262850 10 N 9.340491 14.576417 11.584414 11.709465 11.636107 11 C 7.241717 5.501654 4.854200 4.595994 5.169896 12 C 5.541626 5.628140 4.973866 3.035255 3.737639 13 C 4.252743 5.830450 2.983288 2.349549 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525692 3.617749 2.362372 2.463963 2.523065 16 C 5.027393 2.346010 3.632067 2.790901 2.478322 17 C 6.310917 1.347013 4.090148 4.177294 3.810405 18 C 7.048338 2.372372 3.624478 5.064293 4.818842 19 C 6.718622 3.629049 2.369366 4.898026 4.851358 20 C 5.545332 4.067068 1.373577 3.767637 3.882333 21 C 2.805988 5.802815 2.867427 2.393043 2.697615 22 C 1.769270 6.641749 4.177502 2.861061 2.989122 23 C 1.680987 8.371726 6.593052 4.419269 4.366162 24 C 2.560208 8.510915 6.059648 4.890892 4.877309 25 C 3.989391 9.733928 7.067453 6.350243 6.312804 26 C 4.673177 10.797478 8.420459 7.290405 7.217607 27 C 6.051892 11.973046 9.437655 8.631503 8.551419 28 C 6.758138 12.188871 9.294853 9.125888 9.064682 29 C 6.313447 11.264513 8.093246 8.402058 8.370618 30 C 5.006579 10.010686 6.888921 7.019506 7.004376 31 C 8.181891 13.496673 10.540607 10.550578 10.481938 32 H 8.287626 5.793878 5.429305 5.613608 6.125595 33 H 4.976714 6.014259 5.568012 2.731046 3.430603 34 H 4.736272 2.554480 4.532870 2.450178 1.971180 35 H 8.039485 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090992 2.197481 3.374687 3.660456 37 H 2.414236 9.140197 7.660981 5.190522 5.092232 38 H 4.382368 10.826040 8.803655 7.130591 7.041771 39 H 6.736332 12.822197 10.463094 9.411840 9.314356 40 H 7.149936 11.628948 8.228965 9.037173 9.019208 41 H 4.963955 9.352666 5.950295 6.595649 6.613786 42 H 4.915894 6.231132 2.319024 3.301511 4.064145 43 H 3.897583 6.723787 3.877102 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002202 6.929591 6.025714 0.000000 10 N 15.552058 14.357201 13.523200 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005700 15.516789 12 C 1.320105 2.205808 1.345778 6.787181 14.304060 13 C 3.592297 2.430270 1.440379 4.668426 12.104344 14 C 4.337901 3.386849 2.477433 3.777992 11.369490 15 C 4.484970 3.304204 2.947658 4.639151 12.053412 16 C 4.470653 3.855160 3.565075 5.562708 12.891932 17 C 5.183070 4.477092 4.553505 6.595226 13.669194 18 C 5.880434 4.693096 5.039287 6.837679 13.649319 19 C 5.869489 4.232945 4.611761 6.139569 12.896603 20 C 5.192119 3.494933 3.581879 5.041260 12.115027 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732483 5.833801 4.842912 1.341949 8.896675 23 C 8.441606 7.955574 6.796512 2.303928 7.769451 24 C 8.857450 8.011282 6.991077 1.335947 6.853958 25 C 10.280559 9.321505 8.355863 2.435663 5.383672 26 C 11.270646 10.483977 9.437993 3.713745 4.829004 27 C 12.590905 11.707837 10.706653 4.855438 3.506360 28 C 13.002581 11.894538 11.009376 5.056437 2.591693 29 C 12.161920 10.889832 10.103833 4.214261 3.508034 30 C 10.792637 9.567365 8.752558 2.829886 4.828951 31 C 14.407084 13.246945 12.392112 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955434 16.434185 33 H 2.151071 3.232179 2.132633 6.574545 13.992127 34 H 4.291801 4.220690 3.696658 5.770237 13.117490 35 H 6.712226 5.591920 6.049152 7.761964 14.317237 36 H 6.271096 4.752630 4.175314 2.554846 9.726227 37 H 9.156259 8.851451 7.640345 3.340646 7.706741 38 H 11.113749 10.541392 9.410492 4.073098 5.627620 39 H 13.385475 12.611208 11.562164 5.818471 3.488823 40 H 12.663996 11.238452 10.557997 4.853345 3.490833 41 H 10.203415 8.824250 8.115154 2.468836 5.647671 42 H 4.204826 2.496775 2.051474 4.772340 11.978535 43 H 3.976990 3.229432 2.076833 4.559678 11.819927 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317390 3.257581 1.548301 0.000000 15 C 4.177897 3.769912 2.560183 1.561687 0.000000 16 C 4.344726 3.973135 3.596001 2.563682 1.398170 17 C 4.845636 4.977198 4.736251 3.832180 2.395859 18 C 5.237754 5.729099 5.113543 4.359839 2.798179 19 C 5.075361 5.575571 4.446806 3.866745 2.434741 20 C 4.529484 4.650661 3.164139 2.587562 1.395654 21 C 5.668749 4.637788 2.492543 1.477722 2.423970 22 C 6.825365 5.510705 3.564635 2.565756 3.608858 23 C 8.804517 7.156613 5.616310 4.720524 5.829728 24 C 9.012896 7.592365 5.670567 4.786021 5.750348 25 C 10.377931 9.017950 6.991407 6.156783 7.027239 26 C 11.482016 9.981377 8.108494 7.287301 8.231218 27 C 12.749634 11.305194 9.345263 8.548281 9.428758 28 C 13.017849 11.747971 9.605647 8.834280 9.585280 29 C 12.061896 10.948844 8.689731 7.934469 8.579958 30 C 10.717960 9.578860 7.348140 6.561051 7.249257 31 C 14.392293 13.156256 10.978674 10.229295 10.939755 32 H 1.081783 3.132121 4.452899 5.275257 4.931269 33 H 3.148258 1.080315 2.845372 3.366176 4.164454 34 H 4.495392 3.750670 3.837866 2.795670 2.181849 35 H 6.026688 6.687192 6.189189 5.445186 3.883816 36 H 5.947936 5.246375 2.895132 2.195067 2.666980 37 H 9.627933 7.871396 6.526563 5.665854 6.792145 38 H 11.451979 9.813920 8.151135 7.331649 8.366260 39 H 13.615026 12.087522 10.224983 9.434119 10.358054 40 H 12.455937 11.492473 9.144171 8.431193 8.955898 41 H 10.017086 9.040661 6.715351 5.953410 6.518798 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765346 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541180 4.669928 4.969504 4.268212 2.992807 22 C 4.481028 5.646660 6.066893 5.478807 4.284272 23 C 6.414605 7.601870 8.201533 7.777117 6.647634 24 C 6.526736 7.604432 7.972055 7.378912 6.293452 25 C 7.832301 8.819817 9.068320 8.414720 7.409746 26 C 8.944819 9.967997 10.311458 9.730007 8.716869 27 C 10.171525 11.131134 11.384031 10.758455 9.803428 28 C 10.415752 11.274360 11.356348 10.634827 9.762441 29 C 9.484562 10.279692 10.246058 9.450739 8.620332 30 C 8.159914 9.012818 9.046586 8.269314 7.368929 31 C 11.775591 12.585848 12.606996 11.865893 11.047032 32 H 5.000536 5.241937 5.486758 5.394266 5.087047 33 H 4.300708 5.449004 6.348562 6.246555 5.236242 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136477 1.090339 2.177331 3.375226 36 H 3.941955 4.849472 4.837425 3.896305 2.686477 37 H 7.271917 8.465359 9.144285 8.791240 7.676328 38 H 8.983102 10.074681 10.556786 10.065822 9.009068 39 H 11.048360 12.031674 12.345750 11.764324 10.798269 40 H 9.906724 10.604592 10.430578 9.569037 8.830629 41 H 7.503159 8.288323 8.207329 7.353797 6.492455 42 H 4.066167 5.018248 5.097706 4.181059 2.926678 43 H 4.459006 5.692816 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403876 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971856 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805809 9.843010 10.006242 11.351959 33 H 4.647362 5.272133 6.604462 7.213973 8.658968 34 H 3.873374 4.587906 6.222864 6.566106 7.934729 35 H 6.005537 7.060641 9.142078 8.880139 9.914650 36 H 1.085371 2.089700 4.455489 3.866105 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202795 4.841569 2.712819 2.746668 2.167436 39 H 8.153743 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477271 3.778328 4.072517 2.667565 2.149516 42 H 2.693497 3.888625 6.088783 5.900622 7.096793 43 H 2.770975 3.487068 5.207105 5.385790 6.700980 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487692 13.739105 13.958976 12.959257 11.629397 33 H 9.508144 10.859818 11.418615 10.730035 9.361362 34 H 8.930857 10.212491 10.597648 9.780822 8.437122 35 H 11.152563 12.179052 12.099123 10.973402 9.829064 36 H 6.252523 7.325336 7.314221 6.223265 4.923503 37 H 2.884887 4.218204 5.267039 5.308206 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300936 9.451919 9.560805 8.541509 7.253610 43 H 7.710288 8.960963 9.317994 8.508400 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319629 0.000000 33 H 12.837318 4.164441 0.000000 34 H 11.983917 5.223572 3.852244 0.000000 35 H 13.306106 6.127095 7.329624 4.260524 0.000000 36 H 8.631921 6.781918 5.425933 4.510728 5.821334 37 H 6.598484 10.682006 7.213110 6.970183 10.069005 38 H 4.576445 12.487371 9.237075 8.839039 11.425644 39 H 2.672267 14.623668 11.576076 11.020377 13.141214 40 H 2.674152 13.303217 11.360608 10.303514 11.100490 41 H 4.593662 10.882726 8.935295 7.895431 8.977387 42 H 10.884610 4.586777 3.829323 4.541476 6.136482 43 H 10.692830 5.131887 2.758353 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607801 2.211025 0.000000 39 H 8.326333 4.659043 2.450595 0.000000 40 H 6.547820 6.333925 4.960889 4.306018 0.000000 41 H 4.114848 4.805125 4.303109 4.959283 2.478254 42 H 2.668561 7.062699 8.474496 10.385527 8.879451 43 H 3.314974 6.034985 7.673088 9.783393 9.040135 41 42 43 41 H 0.000000 42 H 6.513352 0.000000 43 H 6.670113 1.782829 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): 0.3167415 0.0585091 0.0553886 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 2805.6459559306 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000075 -0.000043 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3462 1165. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2824 1265. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000226 0.000000081 0.000000187 2 9 -0.000001530 -0.000000474 0.000000720 3 9 -0.000000573 -0.000000179 -0.000000471 4 8 -0.000000457 -0.000000160 0.000000014 5 1 -0.000000600 -0.000000165 0.000000288 6 7 -0.000001592 -0.000000514 -0.000000730 7 7 -0.000001139 -0.000000408 -0.000000784 8 7 -0.000001090 -0.000000315 -0.000000724 9 7 0.000000504 0.000000153 0.000000117 10 7 0.000002554 0.000000820 0.000000477 11 6 -0.000001548 -0.000000501 -0.000000811 12 6 -0.000000944 -0.000000349 -0.000000564 13 6 -0.000000570 -0.000000205 -0.000000624 14 6 -0.000000613 -0.000000138 -0.000000213 15 6 -0.000000746 -0.000000298 0.000000003 16 6 -0.000001061 -0.000000327 0.000000271 17 6 -0.000001285 -0.000000374 0.000000472 18 6 -0.000001312 -0.000000514 0.000000255 19 6 -0.000001056 -0.000000272 0.000000006 20 6 -0.000000795 -0.000000278 -0.000000077 21 6 -0.000000119 -0.000000086 -0.000000083 22 6 0.000000229 0.000000097 -0.000000019 23 6 0.000000631 0.000000204 0.000000332 24 6 0.000000764 0.000000286 0.000000171 25 6 0.000001205 0.000000367 0.000000264 26 6 0.000001466 0.000000492 0.000000430 27 6 0.000001840 0.000000644 0.000000442 28 6 0.000001882 0.000000619 0.000000378 29 6 0.000001565 0.000000470 0.000000283 30 6 0.000001228 0.000000412 0.000000198 31 6 0.000002246 0.000000742 0.000000454 32 1 -0.000001804 -0.000000595 -0.000000936 33 1 -0.000000967 -0.000000328 -0.000000529 34 1 -0.000001045 -0.000000338 0.000000382 35 1 -0.000001474 -0.000000453 0.000000467 36 1 -0.000000087 -0.000000041 -0.000000232 37 1 0.000000857 0.000000295 0.000000440 38 1 0.000001451 0.000000443 0.000000445 39 1 0.000002053 0.000000665 0.000000586 40 1 0.000001632 0.000000534 0.000000189 41 1 0.000001001 0.000000326 0.000000074 42 1 -0.000000544 -0.000000182 -0.000000789 43 1 -0.000000383 -0.000000155 -0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002554 RMS 0.000000793 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 0.000000026 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 25 78 DE= -2.73D-12 DEPred=-1.05D-11 R= 2.60D-01 Trust test= 2.60D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00070 0.00235 0.00380 0.00520 0.00691 Eigenvalues --- 0.01146 0.01502 0.01555 0.01716 0.01798 Eigenvalues --- 0.01807 0.01843 0.01943 0.02071 0.02078 Eigenvalues --- 0.02091 0.02126 0.02139 0.02145 0.02181 Eigenvalues --- 0.02182 0.02189 0.02211 0.02218 0.02260 Eigenvalues --- 0.02376 0.02422 0.02464 0.02486 0.02508 Eigenvalues --- 0.02541 0.03714 0.04816 0.04997 0.05506 Eigenvalues --- 0.05762 0.06318 0.06684 0.07087 0.07397 Eigenvalues --- 0.07767 0.08491 0.09325 0.11271 0.12794 Eigenvalues --- 0.15011 0.15719 0.15747 0.15899 0.15997 Eigenvalues --- 0.16001 0.16003 0.16013 0.16050 0.16162 Eigenvalues --- 0.16200 0.16274 0.18910 0.21737 0.22071 Eigenvalues --- 0.22683 0.22995 0.23271 0.23725 0.23816 Eigenvalues --- 0.23897 0.24068 0.24267 0.24852 0.24965 Eigenvalues --- 0.25115 0.25242 0.25848 0.26045 0.26284 Eigenvalues --- 0.27640 0.28412 0.32121 0.33392 0.34300 Eigenvalues --- 0.34481 0.34807 0.34980 0.35241 0.35340 Eigenvalues --- 0.35365 0.35379 0.35451 0.35548 0.35824 Eigenvalues --- 0.35893 0.35978 0.36371 0.37012 0.40056 Eigenvalues --- 0.40689 0.40814 0.41342 0.42081 0.42533 Eigenvalues --- 0.43326 0.44297 0.44907 0.45725 0.45989 Eigenvalues --- 0.46687 0.46776 0.46955 0.47851 0.48868 Eigenvalues --- 0.49547 0.50813 0.51881 0.52483 0.52646 Eigenvalues --- 0.53730 0.54122 0.54507 0.55812 0.57278 Eigenvalues --- 0.60005 0.65768 1.26698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.35309768D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44590 0.55410 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 0.00000 3.34344 R2 3.17660 0.00000 -0.00000 0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49464 -0.00000 -0.00000 0.00000 -0.00000 2.49464 R9 2.55208 -0.00000 -0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 -0.00000 0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 -0.00000 0.00000 2.54315 R12 2.72192 -0.00000 -0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 -0.00000 0.00000 2.53592 R14 2.52457 -0.00000 -0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 -0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 0.00000 -0.00000 2.64216 R24 2.63740 0.00000 -0.00000 0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 -0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 -0.00000 0.00000 2.61840 R29 2.06044 0.00000 -0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 -0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 -0.00000 0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 -0.00000 0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 -0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 -0.00000 0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 -0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 -0.00000 0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 -0.00000 -0.00000 0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 -0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 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0.00000 -0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 0.00000 3.13790 D60 -0.05413 0.00000 0.00000 -0.00000 0.00000 -0.05413 D61 0.05299 0.00000 0.00000 0.00000 0.00000 0.05299 D62 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13903 D63 -3.10806 0.00000 -0.00000 0.00000 -0.00000 -3.10806 D64 0.08536 0.00000 -0.00000 0.00000 -0.00000 0.08536 D65 0.08471 -0.00000 -0.00000 0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 -0.00000 0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 -0.00000 0.00000 -0.03660 D68 3.05060 0.00000 0.00000 -0.00000 0.00000 3.05061 D69 3.06274 -0.00000 -0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 -0.00000 0.00000 -0.04073 D71 0.08284 0.00000 -0.00001 0.00000 -0.00000 0.08284 D72 -3.11796 -0.00000 -0.00001 0.00000 -0.00001 -3.11797 D73 -3.06589 0.00000 -0.00000 0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 -0.00000 0.00000 -0.00000 0.01650 D75 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.168316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200625 5.357082 7.722678 2 9 0 -0.350322 7.417680 1.470740 3 9 0 2.953035 10.149579 4.813954 4 8 0 2.730507 5.925538 5.047784 5 1 0 1.785856 5.732436 4.980417 6 7 0 5.157763 6.088613 1.631133 7 7 0 4.905917 8.150334 2.525107 8 7 0 4.746080 7.199309 3.470550 9 7 0 1.883075 7.727620 8.746274 10 7 0 -0.105858 9.147188 15.942166 11 6 0 5.151231 7.434026 1.443936 12 6 0 4.894556 5.980224 2.920183 13 6 0 4.414731 7.548950 4.827993 14 6 0 2.915051 7.316999 5.135231 15 6 0 2.014598 8.094481 4.123514 16 6 0 1.193860 7.391060 3.236684 17 6 0 0.433606 8.105364 2.323379 18 6 0 0.416640 9.500926 2.307405 19 6 0 1.256360 10.198355 3.160834 20 6 0 2.045562 9.486274 4.024504 21 6 0 2.563426 7.842090 6.471008 22 6 0 2.206541 7.121618 7.593470 23 6 0 1.769017 5.504592 9.340600 24 6 0 1.643028 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069465 6.427818 12.128648 27 6 0 0.715395 6.893327 13.384782 28 6 0 0.558101 8.269105 13.595892 29 6 0 0.758863 9.171604 12.542465 30 6 0 1.112179 8.695744 11.291214 31 6 0 0.191987 8.753357 14.890244 32 1 0 5.338808 7.900876 0.486272 33 1 0 4.803947 5.067560 3.491071 34 1 0 1.168696 6.308314 3.199110 35 1 0 -0.299754 9.996173 1.651395 36 1 0 2.577578 8.920124 6.596196 37 1 0 1.618268 4.621559 9.947179 38 1 0 1.190732 5.359528 11.987093 39 1 0 0.561463 6.197750 14.202228 40 1 0 0.636703 10.236134 12.709719 41 1 0 1.268867 9.385406 10.469546 42 1 0 4.668678 8.597135 4.970096 43 1 0 4.999618 6.932010 5.514445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059753 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440848 4.571781 0.966537 0.000000 6 N 6.810780 5.668434 5.610938 4.194242 4.765955 7 N 6.491195 5.410778 3.612416 4.005749 4.648608 8 N 5.287129 5.479072 3.704569 2.858792 3.632401 9 N 2.601545 7.616923 4.740659 4.200532 4.262851 10 N 9.340490 14.576457 11.584416 11.709464 11.636110 11 C 7.241710 5.501642 4.854206 4.595993 5.169899 12 C 5.541618 5.628135 4.973871 3.035257 3.737644 13 C 4.252735 5.830447 2.983291 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525698 3.617749 2.362372 2.463963 2.523066 16 C 5.027403 2.346010 3.632067 2.790900 2.478326 17 C 6.310930 1.347013 4.090148 4.177293 3.810409 18 C 7.048349 2.372372 3.624479 5.064292 4.818844 19 C 6.718630 3.629048 2.369366 4.898026 4.851359 20 C 5.545337 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802820 2.867426 2.393043 2.697614 22 C 1.769270 6.641763 4.177501 2.861060 2.989122 23 C 1.680986 8.371750 6.593051 4.419268 4.366165 24 C 2.560208 8.510940 6.059647 4.890891 4.877311 25 C 3.989390 9.733958 7.067453 6.350242 6.312806 26 C 4.673175 10.797528 8.420456 7.290403 7.217616 27 C 6.051890 11.973098 9.437653 8.631502 8.551427 28 C 6.758136 12.188907 9.294855 9.125887 9.064684 29 C 6.313447 11.264530 8.093251 8.402058 8.370614 30 C 5.006579 10.010697 6.888925 7.019505 7.004370 31 C 8.181890 13.496711 10.540609 10.550577 10.481940 32 H 8.287620 5.793864 5.429311 5.613607 6.125597 33 H 4.976706 6.014257 5.568017 2.731050 3.430610 34 H 4.736284 2.554481 4.532870 2.450177 1.971186 35 H 8.039498 2.585308 4.539378 6.106390 5.797552 36 H 3.755838 6.090996 2.197479 3.374687 3.660454 37 H 2.414237 9.140222 7.660980 5.190522 5.092236 38 H 4.382366 10.826103 8.803649 7.130589 7.041786 39 H 6.736331 12.822261 10.463091 9.411839 9.314369 40 H 7.149935 11.628952 8.228972 9.037173 9.019200 41 H 4.963955 9.352658 5.950302 6.595648 6.613774 42 H 4.915886 6.231129 2.319029 3.301511 4.064145 43 H 3.897570 6.723784 3.877105 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929588 6.025709 0.000000 10 N 15.552050 14.357196 13.523192 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516783 12 C 1.320105 2.205808 1.345778 6.787176 14.304050 13 C 3.592297 2.430270 1.440379 4.668419 12.104335 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947657 4.639160 12.053425 16 C 4.470647 3.855153 3.565070 5.562722 12.891956 17 C 5.183064 4.477084 4.553501 6.595243 13.669227 18 C 5.880431 4.693091 5.039285 6.837696 13.649353 19 C 5.869490 4.232943 4.611762 6.139581 12.896629 20 C 5.192121 3.494934 3.581881 5.041267 12.115042 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732479 5.833798 4.842908 1.341949 8.896676 23 C 8.441597 7.955566 6.796502 2.303928 7.769449 24 C 8.857443 8.011275 6.991068 1.335947 6.853958 25 C 10.280551 9.321498 8.355855 2.435663 5.383671 26 C 11.270628 10.483960 9.437973 3.713744 4.829004 27 C 12.590888 11.707821 10.706635 4.855437 3.506360 28 C 13.002573 11.894532 11.009367 5.056437 2.591693 29 C 12.161922 10.889836 10.103835 4.214262 3.508034 30 C 10.792639 9.567369 8.752561 2.829888 4.828951 31 C 14.407076 13.246939 12.392104 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574540 13.992115 34 H 4.291792 4.220680 3.696651 5.770251 13.117513 35 H 6.712222 5.591914 6.049149 7.761983 14.317280 36 H 6.271098 4.752632 4.175316 2.554845 9.726229 37 H 9.156249 8.851443 7.640335 3.340646 7.706737 38 H 11.113722 10.541366 9.410462 4.073095 5.627620 39 H 13.385453 12.611187 11.562139 5.818470 3.488823 40 H 12.664004 11.238464 10.558007 4.853347 3.490832 41 H 10.203426 8.824265 8.115168 2.468840 5.647671 42 H 4.204827 2.496776 2.051474 4.772333 11.978525 43 H 3.976989 3.229433 2.076833 4.559666 11.819909 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560183 1.561687 0.000000 16 C 4.344718 3.973133 3.595999 2.563681 1.398169 17 C 4.845627 4.977196 4.736249 3.832179 2.395859 18 C 5.237748 5.729099 5.113542 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423973 22 C 6.825362 5.510701 3.564629 2.565755 3.608864 23 C 8.804509 7.156604 5.616299 4.720523 5.829736 24 C 9.012890 7.592357 5.670557 4.786020 5.750357 25 C 10.377925 9.017941 6.991397 6.156783 7.027249 26 C 11.482000 9.981357 8.108471 7.287298 8.231234 27 C 12.749619 11.305175 9.345243 8.548279 9.428774 28 C 13.017843 11.747961 9.605638 8.834281 9.585293 29 C 12.061900 10.948844 8.689733 7.934471 8.579966 30 C 10.717964 9.578862 7.348144 6.561053 7.249263 31 C 14.392288 13.156246 10.978664 10.229296 10.939768 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495381 3.750664 3.837862 2.795668 2.181849 35 H 6.026680 6.687191 6.189188 5.445186 3.883816 36 H 5.947938 5.246377 2.895133 2.195067 2.666982 37 H 9.627925 7.871386 6.526553 5.665853 6.792153 38 H 11.451954 9.813891 8.151102 7.331643 8.366278 39 H 13.615005 12.087497 10.224955 9.434116 10.358073 40 H 12.455948 11.492480 9.144182 8.431197 8.955903 41 H 10.017098 9.040673 6.715367 5.953415 6.518798 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541185 4.669933 4.969509 4.268215 2.992809 22 C 4.481038 5.646672 6.066905 5.478815 4.284277 23 C 6.414621 7.601889 8.201551 7.777129 6.647641 24 C 6.526753 7.604453 7.972076 7.378926 6.293460 25 C 7.832320 8.819842 9.068345 8.414737 7.409756 26 C 8.944850 9.968037 10.311498 9.730034 8.716884 27 C 10.171556 11.131175 11.384073 10.758483 9.803444 28 C 10.415774 11.274390 11.356379 10.634849 9.762454 29 C 9.484573 10.279707 10.246074 9.450753 8.620340 30 C 8.159922 9.012828 9.046597 8.269323 7.368935 31 C 11.775614 12.585880 12.607029 11.865917 11.047045 32 H 5.000527 5.241926 5.486750 5.394264 5.087047 33 H 4.300709 5.449004 6.348564 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941958 4.849476 4.837428 3.896307 2.686478 37 H 7.271933 8.465380 9.144304 8.791253 7.676335 38 H 8.983140 10.074732 10.556835 10.065854 9.009084 39 H 11.048398 12.031725 12.345800 11.764358 10.798287 40 H 9.906728 10.604597 10.430585 9.569044 8.830636 41 H 7.503155 8.288317 8.207325 7.353796 6.492456 42 H 4.066165 5.018246 5.097705 4.181059 2.926679 43 H 4.459003 5.692813 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621182 5.691925 4.221625 32 H 6.597217 7.805806 9.843003 10.006236 11.351954 33 H 4.647362 5.272129 6.604451 7.213964 8.658958 34 H 3.873378 4.587917 6.222881 6.566123 7.934748 35 H 6.005543 7.060654 9.142099 8.880163 9.914680 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202790 4.841565 2.712819 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954511 6.191979 5.917819 4.623419 3.405013 41 H 4.477277 3.778330 4.072516 2.667565 2.149516 42 H 2.693495 3.888619 6.088773 5.900612 7.096782 43 H 2.770973 3.487058 5.207087 5.385774 6.700962 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487678 13.739092 13.958972 12.959261 11.629402 33 H 9.508122 10.859797 11.418603 10.730033 9.361362 34 H 8.930888 10.212523 10.597670 9.780832 8.437130 35 H 11.152611 12.179103 12.099161 10.973422 9.829078 36 H 6.252521 7.325334 7.314223 6.223269 4.923508 37 H 2.884885 4.218201 5.267035 5.308201 4.319901 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300911 9.451896 9.560795 8.541513 7.253616 43 H 7.710252 8.960930 9.317976 8.508399 7.182896 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837306 4.164441 0.000000 34 H 11.983940 5.223560 3.852241 0.000000 35 H 13.306146 6.127085 7.329625 4.260525 0.000000 36 H 8.631923 6.781920 5.425935 4.510731 5.821338 37 H 6.598480 10.681999 7.213099 6.970200 10.069028 38 H 4.576446 12.487349 9.237043 8.839079 11.425703 39 H 2.672267 14.623650 11.576048 11.020416 13.141276 40 H 2.674152 13.303228 11.360613 10.303517 11.100498 41 H 4.593662 10.882739 8.935306 7.895426 8.977382 42 H 10.884600 4.586778 3.829323 4.541472 6.136481 43 H 10.692812 5.131888 2.758351 4.519483 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607795 2.211026 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547827 6.333921 4.960889 4.306018 0.000000 41 H 4.114857 4.805121 4.303109 4.959284 2.478255 42 H 2.668562 7.062688 8.474459 10.385496 8.879465 43 H 3.314975 6.034968 7.673036 9.783350 9.040145 41 42 43 41 H 0.000000 42 H 6.513373 0.000000 43 H 6.670133 1.782829 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): 0.3167421 0.0585090 0.0553885 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 2805.6457183942 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1779 1274. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2522 1379. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000225 0.000000082 0.000000181 2 9 -0.000001533 -0.000000487 0.000000720 3 9 -0.000000575 -0.000000192 -0.000000454 4 8 -0.000000529 -0.000000166 -0.000000008 5 1 -0.000000553 -0.000000179 0.000000274 6 7 -0.000001488 -0.000000481 -0.000000717 7 7 -0.000001235 -0.000000426 -0.000000812 8 7 -0.000000965 -0.000000308 -0.000000696 9 7 0.000000520 0.000000185 0.000000046 10 7 0.000002546 0.000000826 0.000000485 11 6 -0.000001538 -0.000000510 -0.000000827 12 6 -0.000001132 -0.000000364 -0.000000609 13 6 -0.000000585 -0.000000199 -0.000000642 14 6 -0.000000490 -0.000000147 -0.000000193 15 6 -0.000000790 -0.000000255 -0.000000004 16 6 -0.000001026 -0.000000334 0.000000303 17 6 -0.000001283 -0.000000414 0.000000439 18 6 -0.000001275 -0.000000375 0.000000332 19 6 -0.000001050 -0.000000385 0.000000013 20 6 -0.000000821 -0.000000253 -0.000000153 21 6 -0.000000122 -0.000000038 -0.000000155 22 6 0.000000185 0.000000047 0.000000045 23 6 0.000000681 0.000000207 0.000000299 24 6 0.000000791 0.000000258 0.000000226 25 6 0.000001162 0.000000398 0.000000282 26 6 0.000001456 0.000000470 0.000000419 27 6 0.000001812 0.000000581 0.000000470 28 6 0.000001885 0.000000602 0.000000386 29 6 0.000001602 0.000000526 0.000000235 30 6 0.000001246 0.000000401 0.000000186 31 6 0.000002240 0.000000746 0.000000487 32 1 -0.000001806 -0.000000596 -0.000000921 33 1 -0.000000970 -0.000000326 -0.000000511 34 1 -0.000001048 -0.000000329 0.000000396 35 1 -0.000001472 -0.000000474 0.000000477 36 1 -0.000000083 -0.000000030 -0.000000236 37 1 0.000000841 0.000000270 0.000000430 38 1 0.000001416 0.000000463 0.000000474 39 1 0.000002040 0.000000668 0.000000577 40 1 0.000001645 0.000000539 0.000000193 41 1 0.000001013 0.000000325 0.000000092 42 1 -0.000000543 -0.000000190 -0.000000795 43 1 -0.000000393 -0.000000138 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002546 RMS 0.000000792 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 0.000000010 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 25 79 DE= -4.77D-11 DEPred=-1.17D-11 R= 4.09D+00 Trust test= 4.09D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00071 0.00260 0.00370 0.00517 0.00674 Eigenvalues --- 0.01146 0.01507 0.01555 0.01716 0.01798 Eigenvalues --- 0.01811 0.01844 0.01952 0.02073 0.02079 Eigenvalues --- 0.02096 0.02124 0.02139 0.02146 0.02180 Eigenvalues --- 0.02184 0.02189 0.02211 0.02218 0.02264 Eigenvalues --- 0.02380 0.02422 0.02466 0.02488 0.02508 Eigenvalues --- 0.02548 0.03725 0.04821 0.04998 0.05497 Eigenvalues --- 0.05663 0.06312 0.06679 0.07091 0.07391 Eigenvalues --- 0.07768 0.08491 0.09321 0.11241 0.12774 Eigenvalues --- 0.14933 0.15716 0.15742 0.15894 0.15994 Eigenvalues --- 0.16000 0.16003 0.16011 0.16051 0.16156 Eigenvalues --- 0.16198 0.16271 0.18885 0.21755 0.22071 Eigenvalues --- 0.22669 0.22992 0.23262 0.23725 0.23808 Eigenvalues --- 0.23893 0.24072 0.24263 0.24848 0.24965 Eigenvalues --- 0.25112 0.25243 0.25847 0.26073 0.26287 Eigenvalues --- 0.27642 0.28403 0.32123 0.33360 0.34299 Eigenvalues --- 0.34479 0.34796 0.34980 0.35240 0.35340 Eigenvalues --- 0.35365 0.35378 0.35451 0.35548 0.35824 Eigenvalues --- 0.35892 0.35976 0.36359 0.36992 0.40042 Eigenvalues --- 0.40725 0.40825 0.41313 0.42091 0.42534 Eigenvalues --- 0.43326 0.44255 0.44916 0.45720 0.45975 Eigenvalues --- 0.46686 0.46778 0.46953 0.47871 0.48822 Eigenvalues --- 0.49558 0.50762 0.51917 0.52476 0.52652 Eigenvalues --- 0.53716 0.54119 0.54501 0.55804 0.57273 Eigenvalues --- 0.60004 0.65761 1.26689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.62967223D-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: 0.66275 0.33725 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 -0.00000 0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 -0.00000 0.00000 -0.00000 2.54549 R4 2.59568 0.00000 -0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 0.00000 -0.00000 1.82649 R6 2.65765 0.00000 -0.00000 0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00000 0.00000 2.72192 R13 2.53592 0.00000 -0.00000 0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 -0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 -0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 0.00000 -0.00000 2.92587 R19 2.05570 -0.00000 -0.00000 0.00000 -0.00000 2.05570 R20 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 -0.00000 0.00000 2.95116 R22 2.79249 -0.00000 -0.00000 0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 -0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 -0.00000 0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 -0.00000 0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 -0.00000 0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 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0.00000 0.00000 0.00000 1.78572 A5 1.91617 0.00000 -0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 -0.00000 0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 0.00000 1.95708 A9 2.01033 -0.00000 -0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 -0.00000 0.00000 2.15148 A11 2.12135 0.00000 -0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 -0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 -0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 -0.00000 0.00000 -0.00000 1.95354 A16 1.87895 -0.00000 -0.00000 0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 -0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 0.00000 1.92255 A19 1.88517 0.00000 -0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 -0.00000 0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 -0.00000 0.00000 1.95695 A23 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0.07048 D59 3.13790 0.00000 -0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 -0.00000 0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 -0.00000 0.00000 0.00000 0.05299 D62 -3.13903 -0.00000 -0.00000 0.00000 -0.00000 -3.13903 D63 -3.10806 -0.00000 0.00000 -0.00000 0.00000 -3.10806 D64 0.08536 0.00000 0.00000 -0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 -0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 -0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 -0.00000 0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 -0.00000 0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 -0.00000 -0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 -0.00000 0.00000 0.08284 D72 -3.11797 0.00000 0.00000 -0.00000 0.00000 -3.11796 D73 -3.06589 -0.00000 0.00000 -0.00000 0.00000 -3.06589 D74 0.01650 -0.00000 0.00000 -0.00000 0.00000 0.01650 D75 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 -0.00000 0.00000 0.00000 3.13505 D77 -3.13204 0.00000 -0.00000 -0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D79 -3.09278 -0.00000 -0.00001 -0.00000 -0.00001 -3.09279 D80 0.04962 -0.00000 -0.00001 -0.00000 -0.00001 0.04961 D81 0.05911 -0.00000 -0.00001 -0.00000 -0.00002 0.05909 D82 -3.08168 -0.00000 -0.00001 -0.00000 -0.00001 -3.08170 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 -0.00000 0.00000 -0.00000 0.00725 D85 0.00218 0.00000 -0.00000 0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 -0.00000 0.00000 -0.00000 -3.13515 D87 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 -0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 -0.00000 0.00000 3.13671 D94 -0.00361 0.00000 0.00000 -0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13931 D98 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.137158D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200630 5.357081 7.722679 2 9 0 -0.350327 7.417673 1.470748 3 9 0 2.953034 10.149579 4.813953 4 8 0 2.730514 5.925537 5.047785 5 1 0 1.785863 5.732433 4.980418 6 7 0 5.157763 6.088618 1.631129 7 7 0 4.905915 8.150338 2.525104 8 7 0 4.746081 7.199313 3.470548 9 7 0 1.883078 7.727619 8.746274 10 7 0 -0.105863 9.147191 15.942163 11 6 0 5.151229 7.434031 1.443933 12 6 0 4.894559 5.980228 2.920179 13 6 0 4.414734 7.548952 4.827991 14 6 0 2.915055 7.316998 5.135231 15 6 0 2.014598 8.094479 4.123516 16 6 0 1.193859 7.391056 3.236688 17 6 0 0.433601 8.105358 2.323385 18 6 0 0.416633 9.500920 2.307410 19 6 0 1.256354 10.198351 3.160837 20 6 0 2.045560 9.486272 4.024506 21 6 0 2.563430 7.842089 6.471009 22 6 0 2.206545 7.121617 7.593470 23 6 0 1.769021 5.504592 9.340600 24 6 0 1.643030 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069448 6.427817 12.128643 27 6 0 0.715376 6.893327 13.384777 28 6 0 0.558099 8.269106 13.595891 29 6 0 0.758878 9.171606 12.542467 30 6 0 1.112195 8.695746 11.291217 31 6 0 0.191982 8.753359 14.890242 32 1 0 5.338803 7.900881 0.486269 33 1 0 4.803953 5.067564 3.491068 34 1 0 1.168697 6.308310 3.199115 35 1 0 -0.299763 9.996166 1.651402 36 1 0 2.577581 8.920123 6.596196 37 1 0 1.618273 4.621558 9.947180 38 1 0 1.190700 5.359526 11.987086 39 1 0 0.561430 6.197749 14.202220 40 1 0 0.636731 10.236137 12.709724 41 1 0 1.268897 9.385408 10.469551 42 1 0 4.668679 8.597138 4.970094 43 1 0 4.999623 6.932013 5.514442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059749 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440847 4.571781 0.966537 0.000000 6 N 6.810783 5.668436 5.610936 4.194243 4.765954 7 N 6.491196 5.410780 3.612414 4.005749 4.648608 8 N 5.287131 5.479074 3.704568 2.858792 3.632401 9 N 2.601545 7.616918 4.740659 4.200533 4.262851 10 N 9.340490 14.576447 11.584416 11.709464 11.636109 11 C 7.241712 5.501645 4.854204 4.595994 5.169898 12 C 5.541621 5.628137 4.973870 3.035257 3.737643 13 C 4.252737 5.830448 2.983291 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525697 3.617749 2.362372 2.463963 2.523066 16 C 5.027401 2.346010 3.632067 2.790900 2.478325 17 C 6.310927 1.347013 4.090148 4.177293 3.810408 18 C 7.048346 2.372372 3.624479 5.064292 4.818844 19 C 6.718627 3.629048 2.369366 4.898026 4.851359 20 C 5.545335 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802819 2.867426 2.393043 2.697614 22 C 1.769270 6.641759 4.177501 2.861060 2.989122 23 C 1.680986 8.371743 6.593052 4.419268 4.366164 24 C 2.560208 8.510934 6.059648 4.890891 4.877310 25 C 3.989390 9.733951 7.067453 6.350243 6.312805 26 C 4.673176 10.797513 8.420457 7.290404 7.217613 27 C 6.051890 11.973083 9.437654 8.631502 8.551424 28 C 6.758137 12.188899 9.294855 9.125887 9.064683 29 C 6.313447 11.264527 8.093249 8.402058 8.370615 30 C 5.006579 10.010696 6.888923 7.019505 7.004372 31 C 8.181890 13.496702 10.540609 10.550577 10.481940 32 H 8.287622 5.793867 5.429308 5.613607 6.125596 33 H 4.976709 6.014258 5.568016 2.731050 3.430609 34 H 4.736281 2.554480 4.532870 2.450177 1.971185 35 H 8.039495 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197480 3.374687 3.660455 37 H 2.414237 9.140215 7.660981 5.190522 5.092235 38 H 4.382366 10.826084 8.803651 7.130589 7.041781 39 H 6.736331 12.822242 10.463092 9.411839 9.314365 40 H 7.149936 11.628955 8.228970 9.037173 9.019203 41 H 4.963955 9.352664 5.950300 6.595649 6.613778 42 H 4.915888 6.231130 2.319028 3.301511 4.064145 43 H 3.897574 6.723785 3.877104 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002199 6.929588 6.025710 0.000000 10 N 15.552052 14.357197 13.523194 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516784 12 C 1.320105 2.205808 1.345778 6.787177 14.304053 13 C 3.592297 2.430270 1.440379 4.668420 12.104337 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639158 12.053422 16 C 4.470649 3.855154 3.565071 5.562719 12.891950 17 C 5.183065 4.477086 4.553502 6.595239 13.669219 18 C 5.880431 4.693092 5.039286 6.837692 13.649344 19 C 5.869489 4.232943 4.611761 6.139578 12.896622 20 C 5.192120 3.494933 3.581880 5.041266 12.115038 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732480 5.833798 4.842909 1.341949 8.896676 23 C 8.441600 7.955568 6.796505 2.303928 7.769449 24 C 8.857445 8.011277 6.991071 1.335947 6.853958 25 C 10.280554 9.321499 8.355857 2.435663 5.383671 26 C 11.270634 10.483965 9.437979 3.713745 4.829004 27 C 12.590893 11.707826 10.706640 4.855438 3.506360 28 C 13.002575 11.894533 11.009369 5.056437 2.591693 29 C 12.161921 10.889833 10.103834 4.214262 3.508034 30 C 10.792638 9.567367 8.752560 2.829887 4.828951 31 C 14.407078 13.246940 12.392106 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574542 13.992119 34 H 4.291794 4.220682 3.696653 5.770248 13.117508 35 H 6.712223 5.591915 6.049150 7.761979 14.317269 36 H 6.271097 4.752631 4.175316 2.554845 9.726228 37 H 9.156252 8.851445 7.640338 3.340646 7.706738 38 H 11.113731 10.541373 9.410471 4.073096 5.627620 39 H 13.385459 12.611193 11.562146 5.818471 3.488823 40 H 12.664000 11.238459 10.558003 4.853346 3.490832 41 H 10.203422 8.824259 8.115163 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772334 11.978527 43 H 3.976989 3.229433 2.076833 4.559669 11.819914 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177895 3.769913 2.560183 1.561687 0.000000 16 C 4.344719 3.973134 3.595999 2.563682 1.398170 17 C 4.845629 4.977197 4.736249 3.832180 2.395859 18 C 5.237749 5.729099 5.113543 4.359839 2.798179 19 C 5.075359 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825362 5.510702 3.564631 2.565755 3.608863 23 C 8.804511 7.156607 5.616302 4.720524 5.829734 24 C 9.012892 7.592359 5.670559 4.786020 5.750354 25 C 10.377926 9.017944 6.991399 6.156783 7.027247 26 C 11.482005 9.981364 8.108478 7.287299 8.231230 27 C 12.749623 11.305181 9.345249 8.548280 9.428770 28 C 13.017844 11.747964 9.605640 8.834280 9.585290 29 C 12.061898 10.948844 8.689732 7.934470 8.579964 30 C 10.717962 9.578861 7.348142 6.561052 7.249262 31 C 14.392289 13.156249 10.978667 10.229296 10.939765 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495383 3.750666 3.837863 2.795669 2.181849 35 H 6.026681 6.687192 6.189189 5.445186 3.883816 36 H 5.947937 5.246377 2.895133 2.195067 2.666981 37 H 9.627927 7.871389 6.526556 5.665853 6.792151 38 H 11.451962 9.813900 8.151112 7.331645 8.366272 39 H 13.615011 12.087505 10.224963 9.434117 10.358068 40 H 12.455944 11.492477 9.144177 8.431196 8.955903 41 H 10.017093 9.040669 6.715360 5.953413 6.518799 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541184 4.669932 4.969508 4.268214 2.992808 22 C 4.481036 5.646669 6.066902 5.478813 4.284275 23 C 6.414617 7.601884 8.201546 7.777126 6.647640 24 C 6.526748 7.604448 7.972070 7.378923 6.293458 25 C 7.832316 8.819836 9.068338 8.414733 7.409754 26 C 8.944841 9.968026 10.311486 9.730026 8.716879 27 C 10.171548 11.131163 11.384061 10.758475 9.803439 28 C 10.415769 11.274382 11.356371 10.634844 9.762451 29 C 9.484571 10.279705 10.246071 9.450750 8.620339 30 C 8.159921 9.012827 9.046596 8.269322 7.368934 31 C 11.775608 12.585872 12.607021 11.865911 11.047042 32 H 5.000529 5.241929 5.486751 5.394263 5.087046 33 H 4.300709 5.449005 6.348564 6.246558 5.236245 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849475 4.837428 3.896306 2.686478 37 H 7.271929 8.465374 9.144299 8.791249 7.676333 38 H 8.983128 10.074716 10.556820 10.065844 9.009079 39 H 11.048386 12.031710 12.345785 11.764348 10.798282 40 H 9.906729 10.604598 10.430586 9.569044 8.830635 41 H 7.503158 8.288321 8.207329 7.353798 6.492457 42 H 4.066166 5.018247 5.097706 4.181060 2.926680 43 H 4.459004 5.692814 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726748 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548943 4.971854 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805806 9.843004 10.006238 11.351955 33 H 4.647363 5.272131 6.604455 7.213967 8.658961 34 H 3.873377 4.587914 6.222877 6.566119 7.934743 35 H 6.005541 7.060650 9.142094 8.880156 9.914672 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202791 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872809 5.057083 4.651610 3.403793 40 H 6.954509 6.191978 5.917820 4.623419 3.405013 41 H 4.477275 3.778329 4.072516 2.667565 2.149516 42 H 2.693496 3.888621 6.088775 5.900614 7.096784 43 H 2.770973 3.487061 5.207092 5.385778 6.700967 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487682 13.739096 13.958972 12.959259 11.629399 33 H 9.508129 10.859803 11.418607 10.730034 9.361362 34 H 8.930879 10.212514 10.597664 9.780831 8.437129 35 H 11.152598 12.179088 12.099151 10.973419 9.829077 36 H 6.252521 7.325335 7.314222 6.223268 4.923506 37 H 2.884885 4.218202 5.267036 5.308203 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300918 9.451902 9.560797 8.541510 7.253612 43 H 7.710263 8.960939 9.317981 8.508398 7.182894 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837310 4.164441 0.000000 34 H 11.983934 5.223563 3.852243 0.000000 35 H 13.306136 6.127086 7.329625 4.260525 0.000000 36 H 8.631922 6.781919 5.425935 4.510730 5.821337 37 H 6.598481 10.682001 7.213103 6.970196 10.069022 38 H 4.576446 12.487355 9.237053 8.839067 11.425685 39 H 2.672267 14.623655 11.576057 11.020405 13.141258 40 H 2.674152 13.303224 11.360611 10.303518 11.100499 41 H 4.593662 10.882734 8.935302 7.895430 8.977387 42 H 10.884602 4.586778 3.829323 4.541474 6.136482 43 H 10.692817 5.131888 2.758351 4.519484 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607797 2.211025 0.000000 39 H 8.326331 4.659041 2.450596 0.000000 40 H 6.547825 6.333922 4.960889 4.306018 0.000000 41 H 4.114854 4.805122 4.303109 4.959284 2.478255 42 H 2.668562 7.062691 8.474470 10.385505 8.879459 43 H 3.314975 6.034973 7.673052 9.783363 9.040140 41 42 43 41 H 0.000000 42 H 6.513365 0.000000 43 H 6.670125 1.782829 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): 0.3167419 0.0585090 0.0553885 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 2805.6457758391 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1697 178. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2836 2590. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 4 cycles NFock= 4 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 0.000000234 0.000000062 0.000000135 2 9 -0.000001528 -0.000000482 0.000000728 3 9 -0.000000604 -0.000000219 -0.000000477 4 8 -0.000000529 -0.000000180 -0.000000012 5 1 -0.000000543 -0.000000165 0.000000278 6 7 -0.000001488 -0.000000499 -0.000000680 7 7 -0.000001231 -0.000000378 -0.000000845 8 7 -0.000000964 -0.000000339 -0.000000692 9 7 0.000000510 0.000000191 0.000000085 10 7 0.000002550 0.000000825 0.000000484 11 6 -0.000001540 -0.000000497 -0.000000822 12 6 -0.000001131 -0.000000398 -0.000000638 13 6 -0.000000592 -0.000000190 -0.000000616 14 6 -0.000000494 -0.000000201 -0.000000193 15 6 -0.000000796 -0.000000173 -0.000000022 16 6 -0.000001046 -0.000000348 0.000000282 17 6 -0.000001283 -0.000000382 0.000000435 18 6 -0.000001239 -0.000000319 0.000000365 19 6 -0.000001036 -0.000000580 0.000000034 20 6 -0.000000829 -0.000000148 -0.000000168 21 6 -0.000000108 -0.000000025 -0.000000165 22 6 0.000000190 0.000000053 0.000000022 23 6 0.000000666 0.000000231 0.000000355 24 6 0.000000786 0.000000247 0.000000256 25 6 0.000001164 0.000000378 0.000000280 26 6 0.000001473 0.000000488 0.000000384 27 6 0.000001836 0.000000522 0.000000453 28 6 0.000001896 0.000000610 0.000000339 29 6 0.000001594 0.000000558 0.000000199 30 6 0.000001236 0.000000375 0.000000187 31 6 0.000002214 0.000000775 0.000000565 32 1 -0.000001805 -0.000000595 -0.000000921 33 1 -0.000000971 -0.000000311 -0.000000516 34 1 -0.000001047 -0.000000344 0.000000396 35 1 -0.000001471 -0.000000480 0.000000474 36 1 -0.000000085 -0.000000017 -0.000000235 37 1 0.000000840 0.000000266 0.000000427 38 1 0.000001427 0.000000472 0.000000483 39 1 0.000002049 0.000000667 0.000000598 40 1 0.000001631 0.000000538 0.000000198 41 1 0.000001000 0.000000330 0.000000088 42 1 -0.000000542 -0.000000178 -0.000000797 43 1 -0.000000395 -0.000000140 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002550 RMS 0.000000793 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 0.000000022 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 25 80 DE= 1.86D-11 DEPred=-2.14D-12 R=-8.72D+00 Trust test=-8.72D+00 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00069 0.00239 0.00379 0.00520 0.00690 Eigenvalues --- 0.01149 0.01504 0.01556 0.01717 0.01798 Eigenvalues --- 0.01808 0.01844 0.01945 0.02072 0.02079 Eigenvalues --- 0.02092 0.02127 0.02139 0.02145 0.02181 Eigenvalues --- 0.02182 0.02189 0.02211 0.02218 0.02260 Eigenvalues --- 0.02379 0.02422 0.02467 0.02487 0.02508 Eigenvalues --- 0.02544 0.03723 0.04814 0.04999 0.05504 Eigenvalues --- 0.05732 0.06318 0.06682 0.07089 0.07393 Eigenvalues --- 0.07755 0.08491 0.09321 0.11285 0.12791 Eigenvalues --- 0.14993 0.15723 0.15746 0.15901 0.16000 Eigenvalues --- 0.16000 0.16003 0.16012 0.16053 0.16159 Eigenvalues --- 0.16202 0.16275 0.18927 0.21721 0.22071 Eigenvalues --- 0.22672 0.22994 0.23276 0.23733 0.23814 Eigenvalues --- 0.23898 0.24078 0.24266 0.24855 0.24965 Eigenvalues --- 0.25115 0.25241 0.25848 0.26080 0.26276 Eigenvalues --- 0.27643 0.28417 0.32116 0.33402 0.34308 Eigenvalues --- 0.34502 0.34800 0.34982 0.35241 0.35339 Eigenvalues --- 0.35366 0.35381 0.35451 0.35549 0.35828 Eigenvalues --- 0.35894 0.35981 0.36379 0.36997 0.40083 Eigenvalues --- 0.40685 0.40853 0.41310 0.42079 0.42535 Eigenvalues --- 0.43352 0.44338 0.44946 0.45737 0.45962 Eigenvalues --- 0.46689 0.46776 0.46963 0.47873 0.48842 Eigenvalues --- 0.49561 0.50799 0.51860 0.52477 0.52647 Eigenvalues --- 0.53721 0.54133 0.54515 0.55787 0.57278 Eigenvalues --- 0.60012 0.65785 1.26706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-5.18336512D-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= 6.88783988D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 -0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 -0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 -0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 -0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 0.00000 0.00000 -0.00001 -0.00001 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76031 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 0.00000 0.00000 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D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08020 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01490 D33 -3.04483 0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92507 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 -0.00000 0.00000 -0.00001 -0.00001 2.00499 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08077 D43 -2.17957 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 0.00000 0.00000 -0.00001 -0.00001 1.01785 D45 0.10032 0.00000 0.00000 0.00001 0.00001 0.10033 D46 -3.03404 0.00000 0.00000 0.00001 0.00001 -3.03403 D47 -1.94736 0.00000 0.00000 0.00001 0.00001 -1.94735 D48 1.20147 0.00000 0.00000 0.00001 0.00001 1.20147 D49 2.23810 0.00000 0.00000 0.00001 0.00001 2.23811 D50 -0.89626 0.00000 0.00000 0.00001 0.00001 -0.89625 D51 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10972 D52 -0.02717 0.00000 0.00000 0.00000 0.00000 -0.02717 D53 -0.02177 0.00000 0.00000 -0.00000 -0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 -0.00000 -0.00000 3.06078 D55 0.05296 -0.00000 0.00000 -0.00000 -0.00000 0.05296 D56 -3.12592 -0.00000 0.00000 -0.00000 -0.00000 -3.12592 D57 -3.03383 0.00000 0.00000 0.00000 0.00000 -3.03383 D58 0.07048 -0.00000 0.00000 -0.00000 -0.00000 0.07048 D59 3.13790 -0.00000 0.00000 0.00000 0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 0.00000 0.00000 -0.05413 D61 0.05299 0.00000 0.00000 0.00000 0.00000 0.05299 D62 -3.13903 0.00000 0.00000 0.00000 0.00000 -3.13903 D63 -3.10806 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0.00006 0.00006 0.05915 D82 -3.08170 0.00000 0.00000 0.00006 0.00006 -3.08164 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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 0.000042 0.000004 NO Predicted change in Energy=-5.193170D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200605 5.357084 7.722674 2 9 0 -0.350299 7.417700 1.470704 3 9 0 2.953032 10.149583 4.813958 4 8 0 2.730482 5.925542 5.047781 5 1 0 1.785829 5.732445 4.980413 6 7 0 5.157764 6.088599 1.631148 7 7 0 4.905924 8.150322 2.525119 8 7 0 4.746074 7.199299 3.470562 9 7 0 1.883062 7.727622 8.746274 10 7 0 -0.105834 9.147179 15.942179 11 6 0 5.151242 7.434011 1.443951 12 6 0 4.894548 5.980213 2.920197 13 6 0 4.414718 7.548943 4.828002 14 6 0 2.915034 7.317001 5.135229 15 6 0 2.014594 8.094489 4.123504 16 6 0 1.193864 7.391072 3.236664 17 6 0 0.433622 8.105380 2.323352 18 6 0 0.416662 9.500941 2.307378 19 6 0 1.256376 10.198366 3.160818 20 6 0 2.045565 9.486281 4.024497 21 6 0 2.563406 7.842093 6.471006 22 6 0 2.206522 7.121621 7.593468 23 6 0 1.769006 5.504594 9.340599 24 6 0 1.643020 6.851169 9.725541 25 6 0 1.270525 7.320970 11.068319 26 6 0 1.069518 6.427819 12.128662 27 6 0 0.715454 6.893325 13.384799 28 6 0 0.558114 8.269100 13.595901 29 6 0 0.758822 9.171598 12.542462 30 6 0 1.112133 8.695740 11.291208 31 6 0 0.192005 8.753350 14.890255 32 1 0 5.338829 7.900859 0.486288 33 1 0 4.803929 5.067550 3.491086 34 1 0 1.168697 6.308326 3.199090 35 1 0 -0.299721 9.996193 1.651360 36 1 0 2.577558 8.920127 6.596194 37 1 0 1.618256 4.621561 9.947178 38 1 0 1.190824 5.359532 11.987115 39 1 0 0.561563 6.197750 14.202255 40 1 0 0.636627 10.236124 12.709709 41 1 0 1.268781 9.385400 10.469531 42 1 0 4.668670 8.597127 4.970106 43 1 0 4.999596 6.932000 5.514459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059772 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785493 4.951083 4.236357 0.000000 5 H 2.798738 4.440854 4.571780 0.966537 0.000000 6 N 6.810770 5.668422 5.610945 4.194242 4.765959 7 N 6.491187 5.410767 3.612425 4.005748 4.648612 8 N 5.287119 5.479065 3.704576 2.858791 3.632404 9 N 2.601546 7.616947 4.740658 4.200532 4.262851 10 N 9.340489 14.576503 11.584420 11.709464 11.636112 11 C 7.241702 5.501630 4.854215 4.595993 5.169903 12 C 5.541607 5.628127 4.973878 3.035257 3.737648 13 C 4.252725 5.830443 2.983295 2.349550 3.199055 14 C 3.323636 4.909305 2.850996 1.406366 1.951894 15 C 4.525705 3.617749 2.362372 2.463963 2.523069 16 C 5.027417 2.346010 3.632067 2.790899 2.478331 17 C 6.310946 1.347013 4.090148 4.177292 3.810414 18 C 7.048364 2.372372 3.624479 5.064292 4.818848 19 C 6.718639 3.629048 2.369366 4.898025 4.851360 20 C 5.545342 4.067069 1.373577 3.767637 3.882335 21 C 2.805988 5.802827 2.867425 2.393043 2.697611 22 C 1.769271 6.641779 4.177500 2.861060 2.989122 23 C 1.680987 8.371778 6.593051 4.419267 4.366168 24 C 2.560208 8.510970 6.059647 4.890890 4.877313 25 C 3.989390 9.733993 7.067454 6.350242 6.312808 26 C 4.673174 10.797584 8.420455 7.290402 7.217625 27 C 6.051889 11.973155 9.437653 8.631501 8.551435 28 C 6.758136 12.188949 9.294857 9.125886 9.064686 29 C 6.313446 11.264552 8.093256 8.402057 8.370609 30 C 5.006579 10.010714 6.888929 7.019504 7.004365 31 C 8.181889 13.496756 10.540613 10.550577 10.481943 32 H 8.287613 5.793850 5.429320 5.613606 6.125601 33 H 4.976692 6.014251 5.568022 2.731050 3.430613 34 H 4.736297 2.554482 4.532869 2.450174 1.971193 35 H 8.039516 2.585308 4.539378 6.106390 5.797556 36 H 3.755839 6.091000 2.197478 3.374687 3.660451 37 H 2.414238 9.140253 7.660980 5.190521 5.092240 38 H 4.382364 10.826172 8.803644 7.130587 7.041801 39 H 6.736330 12.822330 10.463089 9.411838 9.314381 40 H 7.149935 11.628962 8.228980 9.037173 9.019191 41 H 4.963955 9.352655 5.950310 6.595648 6.613761 42 H 4.915877 6.231124 2.319033 3.301511 4.064146 43 H 3.897553 6.723781 3.877107 2.525792 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002193 6.929585 6.025703 0.000000 10 N 15.552041 14.357191 13.523183 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005694 15.516778 12 C 1.320104 2.205808 1.345778 6.787169 14.304038 13 C 3.592297 2.430270 1.440379 4.668411 12.104325 14 C 4.337902 3.386849 2.477434 3.777992 11.369492 15 C 4.484969 3.304200 2.947656 4.639170 12.053441 16 C 4.470640 3.855145 3.565064 5.562739 12.891983 17 C 5.183057 4.477077 4.553495 6.595264 13.669265 18 C 5.880427 4.693086 5.039282 6.837717 13.649393 19 C 5.869489 4.232942 4.611761 6.139596 12.896658 20 C 5.192124 3.494936 3.581882 5.041277 12.115059 21 C 5.764517 4.599176 3.765619 2.377565 9.926289 22 C 6.732475 5.833794 4.842903 1.341949 8.896676 23 C 8.441586 7.955558 6.796491 2.303928 7.769447 24 C 8.857434 8.011269 6.991059 1.335947 6.853958 25 C 10.280542 9.321492 8.355845 2.435663 5.383671 26 C 11.270609 10.483944 9.437952 3.713744 4.829004 27 C 12.590870 11.707806 10.706615 4.855437 3.506360 28 C 13.002564 11.894527 11.009358 5.056438 2.591693 29 C 12.161921 10.889840 10.103836 4.214264 3.508034 30 C 10.792640 9.567375 8.752563 2.829889 4.828951 31 C 14.407067 13.246935 12.392095 6.454479 1.162047 32 H 2.151227 2.099159 3.122409 8.955429 16.434179 33 H 2.151071 3.232179 2.132633 6.574531 13.992100 34 H 4.291781 4.220670 3.696642 5.770266 13.117539 35 H 6.712216 5.591907 6.049145 7.762008 14.317329 36 H 6.271100 4.752635 4.175319 2.554846 9.726231 37 H 9.156237 8.851434 7.640323 3.340645 7.706733 38 H 11.113694 10.541340 9.410431 4.073093 5.627621 39 H 13.385428 12.611166 11.562113 5.818470 3.488823 40 H 12.664010 11.238476 10.558016 4.853349 3.490832 41 H 10.203436 8.824280 8.115182 2.468842 5.647671 42 H 4.204827 2.496776 2.051474 4.772326 11.978515 43 H 3.976989 3.229433 2.076833 4.559652 11.819889 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317390 3.257583 1.548302 0.000000 15 C 4.177893 3.769913 2.560182 1.561687 0.000000 16 C 4.344710 3.973127 3.595995 2.563681 1.398169 17 C 4.845619 4.977190 4.736245 3.832179 2.395859 18 C 5.237743 5.729095 5.113540 4.359839 2.798180 19 C 5.075359 5.575573 4.446805 3.866744 2.434740 20 C 4.529488 4.650666 3.164141 2.587562 1.395653 21 C 5.668749 4.637787 2.492540 1.477722 2.423976 22 C 6.825359 5.510695 3.564622 2.565755 3.608872 23 C 8.804500 7.156590 5.616287 4.720522 5.829747 24 C 9.012883 7.592346 5.670546 4.786020 5.750368 25 C 10.377918 9.017930 6.991385 6.156783 7.027262 26 C 11.481984 9.981335 8.108448 7.287296 8.231252 27 C 12.749604 11.305154 9.345221 8.548278 9.428793 28 C 13.017837 11.747949 9.605627 8.834281 9.585308 29 C 12.061903 10.948842 8.689734 7.934474 8.579975 30 C 10.717968 9.578861 7.348146 6.561056 7.249271 31 C 14.392282 13.156234 10.978654 10.229297 10.939784 32 H 1.081783 3.132121 4.452899 5.275257 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164457 34 H 4.495369 3.750654 3.837856 2.795667 2.181848 35 H 6.026673 6.687187 6.189186 5.445186 3.883816 36 H 5.947941 5.246379 2.895135 2.195067 2.666984 37 H 9.627915 7.871372 6.526541 5.665853 6.792164 38 H 11.451929 9.813858 8.151068 7.331638 8.366299 39 H 13.614985 12.087469 10.224927 9.434114 10.358095 40 H 12.455958 11.492486 9.144191 8.431202 8.955909 41 H 10.017111 9.040682 6.715381 5.953419 6.518800 42 H 3.744260 3.331875 1.087831 2.177436 2.830812 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394990 2.720136 2.366862 1.369608 0.000000 21 C 3.541190 4.669939 4.969515 4.268219 2.992811 22 C 4.481051 5.646687 6.066919 5.478825 4.284283 23 C 6.414640 7.601913 8.201574 7.777145 6.647651 24 C 6.526773 7.604479 7.972101 7.378944 6.293470 25 C 7.832343 8.819872 9.068375 8.414759 7.409769 26 C 8.944884 9.968083 10.311543 9.730065 8.716901 27 C 10.171591 11.131222 11.384120 10.758516 9.803462 28 C 10.415800 11.274425 11.356416 10.634876 9.762470 29 C 9.484588 10.279727 10.246096 9.450770 8.620352 30 C 8.159934 9.012843 9.046614 8.269337 7.368945 31 C 11.775640 12.585917 12.607068 11.865945 11.047062 32 H 5.000519 5.241917 5.486744 5.394263 5.087050 33 H 4.300704 5.449000 6.348562 6.246558 5.236248 34 H 1.083690 2.129942 3.399044 3.891216 3.398469 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941961 4.849479 4.837432 3.896309 2.686480 37 H 7.271953 8.465405 9.144328 8.791269 7.676344 38 H 8.983181 10.074787 10.556888 10.065889 9.009102 39 H 11.048439 12.031781 12.345856 11.764396 10.798308 40 H 9.906736 10.604607 10.430597 9.569056 8.830644 41 H 7.503154 8.288315 8.207326 7.353799 6.492460 42 H 4.066161 5.018242 5.097702 4.181058 2.926679 43 H 4.459001 5.692811 6.155331 5.497314 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420468 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020045 4.726746 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403873 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471992 5.548944 4.971852 3.755161 2.420694 30 C 5.105806 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621181 5.691925 4.221625 32 H 6.597218 7.805803 9.842995 10.006231 11.351949 33 H 4.647361 5.272122 6.604435 7.213950 8.658944 34 H 3.873382 4.587928 6.222900 6.566143 7.934770 35 H 6.005549 7.060670 9.142127 8.880193 9.914716 36 H 1.085370 2.089700 4.455489 3.866104 4.926006 37 H 4.832071 3.483721 1.081856 2.240734 2.943584 38 H 6.202785 4.841563 2.712818 2.746666 2.167436 39 H 8.153738 6.872808 5.057082 4.651609 3.403793 40 H 6.954515 6.191981 5.917818 4.623419 3.405013 41 H 4.477282 3.778332 4.072514 2.667565 2.149516 42 H 2.693495 3.888614 6.088761 5.900601 7.096771 43 H 2.770970 3.487046 5.207067 5.385754 6.700942 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487664 13.739080 13.958968 12.959266 11.629407 33 H 9.508096 10.859772 11.418588 10.730028 9.361359 34 H 8.930922 10.212557 10.597694 9.780845 8.437140 35 H 11.152666 12.179160 12.099206 10.973448 9.829099 36 H 6.252519 7.325333 7.314225 6.223274 4.923513 37 H 2.884884 4.218199 5.267031 5.308198 4.319898 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300887 9.451873 9.560785 8.541516 7.253620 43 H 7.710214 8.960894 9.317956 8.508395 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319622 0.000000 33 H 12.837291 4.164441 0.000000 34 H 11.983965 5.223549 3.852233 0.000000 35 H 13.306194 6.127076 7.329621 4.260525 0.000000 36 H 8.631925 6.781923 5.425936 4.510732 5.821343 37 H 6.598476 10.681990 7.213082 6.970221 10.069057 38 H 4.576446 12.487326 9.237006 8.839122 11.425768 39 H 2.672267 14.623632 11.576017 11.020457 13.141344 40 H 2.674152 13.303240 11.360616 10.303522 11.100513 41 H 4.593663 10.882753 8.935312 7.895424 8.977383 42 H 10.884590 4.586778 3.829323 4.541467 6.136478 43 H 10.692792 5.131888 2.758351 4.519479 7.238478 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607790 2.211027 0.000000 39 H 8.326328 4.659039 2.450596 0.000000 40 H 6.547834 6.333916 4.960889 4.306018 0.000000 41 H 4.114865 4.805118 4.303109 4.959284 2.478255 42 H 2.668565 7.062677 8.474422 10.385466 8.879478 43 H 3.314976 6.034947 7.672983 9.783305 9.040153 41 42 43 41 H 0.000000 42 H 6.513393 0.000000 43 H 6.670149 1.782829 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): 0.3167427 0.0585090 0.0553884 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 2805.6453880489 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000055 0.000032 -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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2587 1220. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000220 0.000000103 0.000000252 2 9 -0.000001537 -0.000000495 0.000000706 3 9 -0.000000553 -0.000000180 -0.000000424 4 8 -0.000000513 -0.000000110 -0.000000007 5 1 -0.000000580 -0.000000196 0.000000262 6 7 -0.000001461 -0.000000460 -0.000000764 7 7 -0.000001236 -0.000000437 -0.000000786 8 7 -0.000000960 -0.000000301 -0.000000720 9 7 0.000000536 0.000000150 0.000000038 10 7 0.000002553 0.000000819 0.000000470 11 6 -0.000001553 -0.000000548 -0.000000830 12 6 -0.000001156 -0.000000323 -0.000000575 13 6 -0.000000606 -0.000000207 -0.000000630 14 6 -0.000000463 -0.000000184 -0.000000214 15 6 -0.000000763 -0.000000347 0.000000067 16 6 -0.000001014 -0.000000326 0.000000304 17 6 -0.000001271 -0.000000418 0.000000461 18 6 -0.000001318 -0.000000491 0.000000294 19 6 -0.000001078 -0.000000119 -0.000000023 20 6 -0.000000784 -0.000000357 -0.000000127 21 6 -0.000000132 -0.000000012 -0.000000155 22 6 0.000000143 0.000000019 0.000000088 23 6 0.000000710 0.000000199 0.000000214 24 6 0.000000811 0.000000282 0.000000195 25 6 0.000001157 0.000000408 0.000000255 26 6 0.000001453 0.000000483 0.000000437 27 6 0.000001796 0.000000619 0.000000480 28 6 0.000001893 0.000000579 0.000000376 29 6 0.000001602 0.000000505 0.000000273 30 6 0.000001240 0.000000398 0.000000184 31 6 0.000002241 0.000000741 0.000000471 32 1 -0.000001807 -0.000000597 -0.000000921 33 1 -0.000000971 -0.000000337 -0.000000511 34 1 -0.000001062 -0.000000323 0.000000388 35 1 -0.000001478 -0.000000461 0.000000480 36 1 -0.000000073 -0.000000034 -0.000000229 37 1 0.000000839 0.000000281 0.000000405 38 1 0.000001394 0.000000466 0.000000491 39 1 0.000002038 0.000000673 0.000000568 40 1 0.000001651 0.000000536 0.000000193 41 1 0.000001019 0.000000327 0.000000100 42 1 -0.000000542 -0.000000190 -0.000000798 43 1 -0.000000385 -0.000000137 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002553 RMS 0.000000793 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 0.000000029 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 25 81 DE= 5.87D-11 DEPred=-5.19D-12 R=-1.13D+01 Trust test=-1.13D+01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00074 0.00263 0.00369 0.00516 0.00674 Eigenvalues --- 0.01148 0.01508 0.01556 0.01717 0.01799 Eigenvalues --- 0.01810 0.01844 0.01953 0.02073 0.02079 Eigenvalues --- 0.02097 0.02125 0.02139 0.02146 0.02181 Eigenvalues --- 0.02184 0.02189 0.02211 0.02218 0.02266 Eigenvalues --- 0.02383 0.02423 0.02469 0.02489 0.02508 Eigenvalues --- 0.02550 0.03730 0.04820 0.04996 0.05490 Eigenvalues --- 0.05612 0.06316 0.06677 0.07091 0.07390 Eigenvalues --- 0.07765 0.08491 0.09318 0.11247 0.12769 Eigenvalues --- 0.14937 0.15710 0.15745 0.15892 0.15995 Eigenvalues --- 0.16000 0.16003 0.16012 0.16054 0.16155 Eigenvalues --- 0.16199 0.16275 0.18899 0.21750 0.22071 Eigenvalues --- 0.22659 0.22991 0.23262 0.23727 0.23807 Eigenvalues --- 0.23893 0.24077 0.24265 0.24848 0.24963 Eigenvalues --- 0.25112 0.25244 0.25847 0.26108 0.26294 Eigenvalues --- 0.27646 0.28407 0.32119 0.33361 0.34293 Eigenvalues --- 0.34476 0.34791 0.34980 0.35240 0.35341 Eigenvalues --- 0.35365 0.35378 0.35451 0.35549 0.35824 Eigenvalues --- 0.35893 0.35978 0.36365 0.36988 0.40050 Eigenvalues --- 0.40719 0.40845 0.41341 0.42081 0.42535 Eigenvalues --- 0.43331 0.44245 0.44904 0.45717 0.45968 Eigenvalues --- 0.46688 0.46782 0.46961 0.47889 0.48838 Eigenvalues --- 0.49565 0.50747 0.51932 0.52473 0.52653 Eigenvalues --- 0.53711 0.54127 0.54501 0.55792 0.57278 Eigenvalues --- 0.60005 0.65759 1.26687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.56977703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32457 0.67543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 -0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 -0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 -0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 -0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 -0.00000 0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 -0.00000 -0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 -0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 -0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 0.00000 -0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 -0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 -0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 0.00000 2.64883 R38 2.61844 -0.00000 -0.00000 0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 -0.00000 0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 -0.00000 0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 -0.00000 0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 -0.00000 0.00000 -0.00000 2.70164 R44 2.61637 0.00000 -0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 -0.00000 0.00000 -0.00000 1.78742 A4 1.78572 0.00000 -0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 -0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 -0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 -0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 -0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 0.00000 -0.00000 0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 -0.00000 0.00000 1.92512 A13 2.21693 -0.00000 -0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 -0.00000 -0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 -0.00000 -0.00000 0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 -0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 -0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 -0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.07048 D59 3.13790 0.00000 -0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 -0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 -0.00000 0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 -0.00000 -0.00000 -0.00000 -3.13903 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 -0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 -0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 -0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 -0.00000 -0.00000 -0.00000 -0.00000 -0.04073 D71 0.08283 -0.00000 0.00000 0.00000 0.00001 0.08284 D72 -3.11797 0.00000 0.00001 0.00000 0.00001 -3.11797 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 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0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13931 D98 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 -0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.207518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200624 5.357082 7.722678 2 9 0 -0.350321 7.417682 1.470739 3 9 0 2.953036 10.149580 4.813954 4 8 0 2.730506 5.925538 5.047783 5 1 0 1.785854 5.732436 4.980417 6 7 0 5.157762 6.088612 1.631133 7 7 0 4.905917 8.150333 2.525107 8 7 0 4.746079 7.199308 3.470551 9 7 0 1.883075 7.727620 8.746274 10 7 0 -0.105857 9.147188 15.942166 11 6 0 5.151231 7.434024 1.443937 12 6 0 4.894556 5.980223 2.920183 13 6 0 4.414731 7.548949 4.827993 14 6 0 2.915050 7.316999 5.135231 15 6 0 2.014598 8.094482 4.123513 16 6 0 1.193860 7.391062 3.236683 17 6 0 0.433606 8.105366 2.323378 18 6 0 0.416641 9.500927 2.307404 19 6 0 1.256361 10.198356 3.160833 20 6 0 2.045563 9.486274 4.024504 21 6 0 2.563425 7.842090 6.471008 22 6 0 2.206540 7.121618 7.593470 23 6 0 1.769017 5.504592 9.340600 24 6 0 1.643027 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068316 26 6 0 1.069470 6.427818 12.128649 27 6 0 0.715400 6.893327 13.384783 28 6 0 0.558102 8.269104 13.595893 29 6 0 0.758858 9.171604 12.542464 30 6 0 1.112175 8.695744 11.291213 31 6 0 0.191987 8.753357 14.890245 32 1 0 5.338809 7.900874 0.486273 33 1 0 4.803946 5.067559 3.491072 34 1 0 1.168696 6.308315 3.199109 35 1 0 -0.299752 9.996175 1.651394 36 1 0 2.577577 8.920124 6.596196 37 1 0 1.618267 4.621558 9.947179 38 1 0 1.190740 5.359528 11.987095 39 1 0 0.561471 6.197750 14.202231 40 1 0 0.636695 10.236133 12.709717 41 1 0 1.268859 9.385405 10.469544 42 1 0 4.668678 8.597134 4.970097 43 1 0 4.999616 6.932009 5.514445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059754 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440848 4.571781 0.966537 0.000000 6 N 6.810780 5.668433 5.610938 4.194242 4.765955 7 N 6.491194 5.410777 3.612417 4.005748 4.648609 8 N 5.287128 5.479072 3.704570 2.858792 3.632402 9 N 2.601545 7.616924 4.740659 4.200533 4.262851 10 N 9.340490 14.576459 11.584417 11.709464 11.636110 11 C 7.241710 5.501642 4.854206 4.595993 5.169899 12 C 5.541618 5.628135 4.973872 3.035257 3.737644 13 C 4.252734 5.830447 2.983292 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525698 3.617749 2.362372 2.463963 2.523067 16 C 5.027404 2.346010 3.632067 2.790900 2.478326 17 C 6.310931 1.347013 4.090148 4.177293 3.810410 18 C 7.048350 2.372372 3.624479 5.064292 4.818845 19 C 6.718630 3.629048 2.369366 4.898025 4.851359 20 C 5.545337 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802821 2.867426 2.393043 2.697613 22 C 1.769270 6.641764 4.177501 2.861060 2.989122 23 C 1.680987 8.371751 6.593052 4.419268 4.366165 24 C 2.560208 8.510942 6.059648 4.890891 4.877311 25 C 3.989390 9.733960 7.067454 6.350243 6.312806 26 C 4.673175 10.797532 8.420457 7.290404 7.217617 27 C 6.051890 11.973102 9.437654 8.631502 8.551428 28 C 6.758136 12.188909 9.294856 9.125887 9.064684 29 C 6.313447 11.264530 8.093251 8.402058 8.370613 30 C 5.006579 10.010697 6.888925 7.019505 7.004369 31 C 8.181890 13.496713 10.540610 10.550577 10.481940 32 H 8.287620 5.793863 5.429311 5.613606 6.125597 33 H 4.976705 6.014257 5.568017 2.731050 3.430610 34 H 4.736284 2.554481 4.532870 2.450176 1.971187 35 H 8.039499 2.585308 4.539378 6.106390 5.797552 36 H 3.755838 6.090996 2.197480 3.374687 3.660454 37 H 2.414237 9.140224 7.660981 5.190522 5.092236 38 H 4.382366 10.826108 8.803649 7.130589 7.041787 39 H 6.736331 12.822265 10.463091 9.411839 9.314370 40 H 7.149935 11.628951 8.228973 9.037173 9.019198 41 H 4.963955 9.352656 5.950303 6.595648 6.613772 42 H 4.915886 6.231129 2.319029 3.301511 4.064145 43 H 3.897569 6.723784 3.877105 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002197 6.929588 6.025709 0.000000 10 N 15.552050 14.357196 13.523192 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516783 12 C 1.320104 2.205808 1.345778 6.787176 14.304050 13 C 3.592297 2.430270 1.440379 4.668419 12.104335 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484970 3.304201 2.947657 4.639160 12.053426 16 C 4.470647 3.855152 3.565070 5.562723 12.891957 17 C 5.183064 4.477084 4.553501 6.595244 13.669228 18 C 5.880431 4.693090 5.039285 6.837697 13.649355 19 C 5.869490 4.232943 4.611761 6.139581 12.896630 20 C 5.192121 3.494933 3.581881 5.041268 12.115043 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732479 5.833797 4.842908 1.341949 8.896676 23 C 8.441597 7.955566 6.796502 2.303928 7.769449 24 C 8.857443 8.011275 6.991068 1.335947 6.853958 25 C 10.280551 9.321498 8.355854 2.435663 5.383672 26 C 11.270627 10.483959 9.437972 3.713744 4.829004 27 C 12.590887 11.707821 10.706633 4.855437 3.506360 28 C 13.002573 11.894532 11.009367 5.056437 2.591693 29 C 12.161922 10.889836 10.103835 4.214263 3.508034 30 C 10.792639 9.567370 8.752562 2.829888 4.828951 31 C 14.407076 13.246940 12.392104 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574539 13.992115 34 H 4.291791 4.220679 3.696650 5.770252 13.117514 35 H 6.712222 5.591914 6.049149 7.761985 14.317281 36 H 6.271098 4.752632 4.175316 2.554846 9.726229 37 H 9.156249 8.851443 7.640335 3.340646 7.706737 38 H 11.113720 10.541364 9.410460 4.073095 5.627621 39 H 13.385451 12.611186 11.562137 5.818470 3.488823 40 H 12.664004 11.238465 10.558008 4.853347 3.490832 41 H 10.203427 8.824266 8.115170 2.468840 5.647671 42 H 4.204827 2.496776 2.051474 4.772333 11.978525 43 H 3.976989 3.229433 2.076833 4.559665 11.819909 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560183 1.561687 0.000000 16 C 4.344717 3.973132 3.595998 2.563681 1.398169 17 C 4.845627 4.977195 4.736249 3.832180 2.395859 18 C 5.237748 5.729099 5.113542 4.359839 2.798180 19 C 5.075360 5.575573 4.446806 3.866744 2.434741 20 C 4.529485 4.650665 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423973 22 C 6.825362 5.510700 3.564629 2.565755 3.608865 23 C 8.804508 7.156603 5.616299 4.720523 5.829737 24 C 9.012890 7.592356 5.670556 4.786020 5.750357 25 C 10.377925 9.017941 6.991396 6.156783 7.027250 26 C 11.481999 9.981356 8.108470 7.287298 8.231235 27 C 12.749618 11.305174 9.345242 8.548279 9.428776 28 C 13.017843 11.747961 9.605637 8.834281 9.585293 29 C 12.061900 10.948844 8.689734 7.934471 8.579966 30 C 10.717965 9.578862 7.348144 6.561053 7.249263 31 C 14.392288 13.156246 10.978664 10.229296 10.939769 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495380 3.750663 3.837861 2.795668 2.181849 35 H 6.026680 6.687191 6.189188 5.445186 3.883816 36 H 5.947938 5.246378 2.895133 2.195067 2.666982 37 H 9.627924 7.871385 6.526552 5.665853 6.792154 38 H 11.451953 9.813889 8.151099 7.331643 8.366280 39 H 13.615004 12.087495 10.224954 9.434116 10.358075 40 H 12.455949 11.492481 9.144183 8.431198 8.955902 41 H 10.017100 9.040674 6.715368 5.953415 6.518797 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541185 4.669933 4.969509 4.268215 2.992809 22 C 4.481039 5.646673 6.066905 5.478816 4.284277 23 C 6.414622 7.601891 8.201552 7.777130 6.647642 24 C 6.526754 7.604455 7.972077 7.378927 6.293461 25 C 7.832322 8.819844 9.068346 8.414738 7.409757 26 C 8.944852 9.968040 10.311501 9.730036 8.716885 27 C 10.171559 11.131178 11.384075 10.758485 9.803445 28 C 10.415775 11.274391 11.356381 10.634850 9.762455 29 C 9.484573 10.279707 10.246074 9.450753 8.620341 30 C 8.159922 9.012828 9.046597 8.269324 7.368936 31 C 11.775615 12.585882 12.607031 11.865918 11.047046 32 H 5.000526 5.241926 5.486750 5.394263 5.087047 33 H 4.300709 5.449004 6.348564 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891216 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941958 4.849476 4.837429 3.896307 2.686478 37 H 7.271934 8.465381 9.144305 8.791253 7.676335 38 H 8.983143 10.074736 10.556839 10.065856 9.009085 39 H 11.048400 12.031728 12.345804 11.764361 10.798289 40 H 9.906727 10.604596 10.430584 9.569044 8.830636 41 H 7.503153 8.288315 8.207323 7.353795 6.492456 42 H 4.066165 5.018246 5.097705 4.181059 2.926679 43 H 4.459003 5.692813 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743638 6.621182 5.691925 4.221625 32 H 6.597217 7.805806 9.843002 10.006236 11.351953 33 H 4.647362 5.272129 6.604451 7.213963 8.658957 34 H 3.873378 4.587917 6.222882 6.566124 7.934749 35 H 6.005543 7.060654 9.142101 8.880164 9.914681 36 H 1.085371 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202789 4.841565 2.712819 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954511 6.191979 5.917819 4.623419 3.405013 41 H 4.477277 3.778330 4.072515 2.667565 2.149516 42 H 2.693495 3.888619 6.088772 5.900611 7.096781 43 H 2.770973 3.487058 5.207086 5.385773 6.700961 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487677 13.739091 13.958972 12.959261 11.629402 33 H 9.508120 10.859795 11.418603 10.730033 9.361362 34 H 8.930891 10.212525 10.597671 9.780832 8.437130 35 H 11.152615 12.179106 12.099163 10.973422 9.829078 36 H 6.252521 7.325334 7.314223 6.223270 4.923508 37 H 2.884885 4.218201 5.267035 5.308201 4.319901 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300910 9.451895 9.560795 8.541514 7.253617 43 H 7.710250 8.960928 9.317976 8.508400 7.182897 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837306 4.164441 0.000000 34 H 11.983941 5.223559 3.852241 0.000000 35 H 13.306148 6.127084 7.329625 4.260525 0.000000 36 H 8.631923 6.781920 5.425935 4.510731 5.821338 37 H 6.598480 10.681999 7.213098 6.970202 10.069029 38 H 4.576446 12.487347 9.237040 8.839083 11.425707 39 H 2.672267 14.623648 11.576046 11.020419 13.141280 40 H 2.674152 13.303229 11.360614 10.303516 11.100497 41 H 4.593663 10.882740 8.935307 7.895425 8.977380 42 H 10.884600 4.586778 3.829323 4.541472 6.136481 43 H 10.692812 5.131888 2.758351 4.519483 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607795 2.211026 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547827 6.333920 4.960889 4.306018 0.000000 41 H 4.114857 4.805121 4.303109 4.959284 2.478255 42 H 2.668563 7.062688 8.474457 10.385494 8.879467 43 H 3.314975 6.034967 7.673033 9.783347 9.040147 41 42 43 41 H 0.000000 42 H 6.513375 0.000000 43 H 6.670135 1.782829 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): 0.3167421 0.0585090 0.0553885 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 2805.6456843653 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 494. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2541 837. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 494. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2989 859. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000212 0.000000076 0.000000227 2 9 -0.000001538 -0.000000497 0.000000711 3 9 -0.000000579 -0.000000186 -0.000000444 4 8 -0.000000542 -0.000000171 -0.000000009 5 1 -0.000000535 -0.000000171 0.000000276 6 7 -0.000001490 -0.000000512 -0.000000705 7 7 -0.000001230 -0.000000405 -0.000000822 8 7 -0.000000968 -0.000000330 -0.000000701 9 7 0.000000517 0.000000122 0.000000075 10 7 0.000002546 0.000000831 0.000000505 11 6 -0.000001538 -0.000000489 -0.000000819 12 6 -0.000001128 -0.000000370 -0.000000616 13 6 -0.000000581 -0.000000192 -0.000000616 14 6 -0.000000525 -0.000000174 -0.000000159 15 6 -0.000000766 -0.000000268 0.000000000 16 6 -0.000001023 -0.000000320 0.000000294 17 6 -0.000001298 -0.000000426 0.000000446 18 6 -0.000001334 -0.000000498 0.000000272 19 6 -0.000001026 -0.000000146 0.000000034 20 6 -0.000000778 -0.000000351 -0.000000117 21 6 -0.000000135 -0.000000053 -0.000000085 22 6 0.000000205 0.000000097 -0.000000002 23 6 0.000000679 0.000000232 0.000000277 24 6 0.000000792 0.000000286 0.000000181 25 6 0.000001174 0.000000364 0.000000275 26 6 0.000001473 0.000000489 0.000000402 27 6 0.000001823 0.000000599 0.000000473 28 6 0.000001883 0.000000619 0.000000385 29 6 0.000001581 0.000000515 0.000000260 30 6 0.000001228 0.000000399 0.000000202 31 6 0.000002254 0.000000723 0.000000424 32 1 -0.000001804 -0.000000594 -0.000000926 33 1 -0.000000970 -0.000000314 -0.000000517 34 1 -0.000001049 -0.000000335 0.000000397 35 1 -0.000001473 -0.000000460 0.000000464 36 1 -0.000000084 -0.000000050 -0.000000242 37 1 0.000000850 0.000000289 0.000000415 38 1 0.000001421 0.000000468 0.000000479 39 1 0.000002049 0.000000670 0.000000577 40 1 0.000001639 0.000000526 0.000000188 41 1 0.000001005 0.000000327 0.000000089 42 1 -0.000000542 -0.000000189 -0.000000800 43 1 -0.000000397 -0.000000131 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002546 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000016 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 25 82 DE= -3.00D-11 DEPred=-1.21D-11 R= 2.49D+00 Trust test= 2.49D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00069 0.00241 0.00379 0.00519 0.00695 Eigenvalues --- 0.01151 0.01504 0.01556 0.01716 0.01798 Eigenvalues --- 0.01806 0.01844 0.01946 0.02072 0.02079 Eigenvalues --- 0.02093 0.02126 0.02139 0.02145 0.02181 Eigenvalues --- 0.02182 0.02189 0.02211 0.02218 0.02261 Eigenvalues --- 0.02381 0.02423 0.02470 0.02488 0.02508 Eigenvalues --- 0.02545 0.03727 0.04814 0.05002 0.05506 Eigenvalues --- 0.05730 0.06328 0.06680 0.07089 0.07393 Eigenvalues --- 0.07762 0.08491 0.09324 0.11276 0.12792 Eigenvalues --- 0.15018 0.15718 0.15745 0.15900 0.15999 Eigenvalues --- 0.16000 0.16003 0.16014 0.16054 0.16162 Eigenvalues --- 0.16206 0.16282 0.18932 0.21721 0.22072 Eigenvalues --- 0.22674 0.22993 0.23273 0.23733 0.23812 Eigenvalues --- 0.23899 0.24082 0.24270 0.24854 0.24965 Eigenvalues --- 0.25115 0.25249 0.25849 0.26104 0.26289 Eigenvalues --- 0.27643 0.28423 0.32115 0.33410 0.34303 Eigenvalues --- 0.34485 0.34802 0.34982 0.35241 0.35341 Eigenvalues --- 0.35365 0.35380 0.35451 0.35550 0.35828 Eigenvalues --- 0.35895 0.35984 0.36380 0.36999 0.40084 Eigenvalues --- 0.40700 0.40848 0.41358 0.42073 0.42536 Eigenvalues --- 0.43334 0.44306 0.44914 0.45727 0.45975 Eigenvalues --- 0.46689 0.46780 0.46971 0.47884 0.48879 Eigenvalues --- 0.49568 0.50817 0.51882 0.52478 0.52664 Eigenvalues --- 0.53743 0.54122 0.54514 0.55797 0.57286 Eigenvalues --- 0.60014 0.65784 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.37171449D-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=F Rises=F RFO-DIIS coefs: 0.80008 0.19992 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 0.00000 3.34344 R2 3.17660 -0.00000 -0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 -0.00000 0.00000 0.00000 2.49464 R9 2.55208 0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 -0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 -0.00000 0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 0.00000 2.53592 R14 2.52457 -0.00000 -0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 -0.00000 0.00000 2.19595 R16 2.04427 0.00000 -0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 -0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 -0.00000 -0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 -0.00000 0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63760 0.00000 -0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 -0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 -0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 -0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 -0.00000 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D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 -0.00000 0.00000 -3.13204 D78 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D79 -3.09277 0.00000 0.00001 0.00000 0.00001 -3.09277 D80 0.04962 0.00000 0.00001 0.00000 0.00001 0.04963 D81 0.05911 0.00000 0.00001 0.00000 0.00001 0.05912 D82 -3.08168 0.00000 0.00001 0.00000 0.00001 -3.08167 D83 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 -0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 -0.00000 0.00000 -3.13515 D87 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 -0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 -0.00000 0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 -0.00000 0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.612365D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200620 5.357083 7.722677 2 9 0 -0.350316 7.417686 1.470732 3 9 0 2.953035 10.149580 4.813956 4 8 0 2.730501 5.925539 5.047783 5 1 0 1.785849 5.732438 4.980415 6 7 0 5.157763 6.088609 1.631136 7 7 0 4.905919 8.150331 2.525110 8 7 0 4.746078 7.199307 3.470553 9 7 0 1.883072 7.727621 8.746274 10 7 0 -0.105852 9.147186 15.942169 11 6 0 5.151234 7.434022 1.443940 12 6 0 4.894554 5.980221 2.920186 13 6 0 4.414728 7.548948 4.827995 14 6 0 2.915047 7.316999 5.135230 15 6 0 2.014597 8.094483 4.123512 16 6 0 1.193861 7.391063 3.236679 17 6 0 0.433610 8.105368 2.323373 18 6 0 0.416646 9.500930 2.307399 19 6 0 1.256364 10.198358 3.160830 20 6 0 2.045563 9.486276 4.024503 21 6 0 2.563421 7.842091 6.471008 22 6 0 2.206536 7.121619 7.593469 23 6 0 1.769015 5.504593 9.340599 24 6 0 1.643026 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068316 26 6 0 1.069479 6.427818 12.128652 27 6 0 0.715411 6.893326 13.384786 28 6 0 0.558104 8.269104 13.595894 29 6 0 0.758851 9.171603 12.542464 30 6 0 1.112166 8.695743 11.291212 31 6 0 0.191991 8.753356 14.890247 32 1 0 5.338813 7.900871 0.486276 33 1 0 4.803942 5.067557 3.491074 34 1 0 1.168696 6.308317 3.199106 35 1 0 -0.299745 9.996178 1.651387 36 1 0 2.577573 8.920124 6.596196 37 1 0 1.618265 4.621559 9.947179 38 1 0 1.190757 5.359529 11.987099 39 1 0 0.561490 6.197750 14.202235 40 1 0 0.636682 10.236131 12.709716 41 1 0 1.268843 9.385404 10.469541 42 1 0 4.668677 8.597133 4.970099 43 1 0 4.999612 6.932007 5.514448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059758 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440849 4.571780 0.966537 0.000000 6 N 6.810778 5.668431 5.610940 4.194242 4.765955 7 N 6.491193 5.410775 3.612418 4.005749 4.648609 8 N 5.287126 5.479070 3.704571 2.858792 3.632402 9 N 2.601545 7.616929 4.740658 4.200532 4.262851 10 N 9.340489 14.576468 11.584417 11.709464 11.636111 11 C 7.241708 5.501639 4.854208 4.595993 5.169899 12 C 5.541616 5.628133 4.973873 3.035257 3.737645 13 C 4.252732 5.830446 2.983292 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525700 3.617749 2.362372 2.463963 2.523067 16 C 5.027406 2.346010 3.632066 2.790900 2.478327 17 C 6.310934 1.347013 4.090148 4.177293 3.810410 18 C 7.048352 2.372372 3.624479 5.064292 4.818845 19 C 6.718632 3.629048 2.369366 4.898025 4.851359 20 C 5.545338 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802822 2.867425 2.393043 2.697613 22 C 1.769270 6.641767 4.177500 2.861060 2.989122 23 C 1.680986 8.371756 6.593051 4.419267 4.366165 24 C 2.560208 8.510947 6.059647 4.890890 4.877312 25 C 3.989390 9.733966 7.067453 6.350242 6.312807 26 C 4.673175 10.797542 8.420456 7.290403 7.217619 27 C 6.051890 11.973112 9.437653 8.631502 8.551430 28 C 6.758136 12.188917 9.294855 9.125887 9.064684 29 C 6.313446 11.264534 8.093252 8.402058 8.370612 30 C 5.006579 10.010700 6.888925 7.019505 7.004369 31 C 8.181890 13.496722 10.540610 10.550577 10.481941 32 H 8.287619 5.793860 5.429313 5.613607 6.125598 33 H 4.976703 6.014255 5.568018 2.731049 3.430610 34 H 4.736287 2.554481 4.532870 2.450176 1.971187 35 H 8.039502 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197479 3.374687 3.660453 37 H 2.414237 9.140229 7.660980 5.190521 5.092237 38 H 4.382365 10.826121 8.803647 7.130588 7.041790 39 H 6.736330 12.822278 10.463090 9.411839 9.314373 40 H 7.149935 11.628953 8.228974 9.037173 9.019197 41 H 4.963955 9.352655 5.950304 6.595648 6.613771 42 H 4.915884 6.231128 2.319029 3.301511 4.064145 43 H 3.897566 6.723783 3.877105 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929587 6.025708 0.000000 10 N 15.552048 14.357195 13.523190 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516782 12 C 1.320104 2.205808 1.345778 6.787174 14.304047 13 C 3.592297 2.430270 1.440379 4.668417 12.104333 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484969 3.304201 2.947657 4.639162 12.053429 16 C 4.470645 3.855151 3.565068 5.562726 12.891962 17 C 5.183062 4.477083 4.553499 6.595248 13.669235 18 C 5.880430 4.693089 5.039284 6.837701 13.649362 19 C 5.869490 4.232943 4.611761 6.139584 12.896635 20 C 5.192122 3.494934 3.581881 5.041269 12.115046 21 C 5.764517 4.599176 3.765620 2.377565 9.926288 22 C 6.732478 5.833797 4.842907 1.341949 8.896676 23 C 8.441594 7.955564 6.796500 2.303928 7.769448 24 C 8.857441 8.011274 6.991066 1.335947 6.853958 25 C 10.280549 9.321497 8.355852 2.435663 5.383671 26 C 11.270624 10.483956 9.437968 3.713744 4.829004 27 C 12.590884 11.707818 10.706630 4.855437 3.506360 28 C 13.002571 11.894531 11.009365 5.056437 2.591693 29 C 12.161922 10.889837 10.103836 4.214263 3.508034 30 C 10.792639 9.567371 8.752562 2.829888 4.828951 31 C 14.407074 13.246939 12.392102 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434181 33 H 2.151071 3.232179 2.132633 6.574537 13.992112 34 H 4.291789 4.220678 3.696648 5.770255 13.117519 35 H 6.712220 5.591912 6.049148 7.761989 14.317291 36 H 6.271098 4.752633 4.175317 2.554846 9.726230 37 H 9.156246 8.851441 7.640332 3.340646 7.706736 38 H 11.113715 10.541359 9.410454 4.073095 5.627621 39 H 13.385447 12.611182 11.562132 5.818470 3.488823 40 H 12.664006 11.238468 10.558010 4.853348 3.490832 41 H 10.203429 8.824269 8.115172 2.468840 5.647671 42 H 4.204827 2.496776 2.051474 4.772331 11.978523 43 H 3.976989 3.229433 2.076833 4.559663 11.819905 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560183 1.561687 0.000000 16 C 4.344716 3.973131 3.595998 2.563681 1.398169 17 C 4.845625 4.977194 4.736248 3.832179 2.395859 18 C 5.237747 5.729097 5.113541 4.359839 2.798179 19 C 5.075360 5.575573 4.446805 3.866745 2.434741 20 C 4.529486 4.650665 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825361 5.510699 3.564628 2.565755 3.608866 23 C 8.804507 7.156600 5.616296 4.720523 5.829738 24 C 9.012888 7.592354 5.670554 4.786020 5.750359 25 C 10.377923 9.017939 6.991394 6.156783 7.027252 26 C 11.481996 9.981352 8.108465 7.287297 8.231238 27 C 12.749615 11.305170 9.345237 8.548279 9.428779 28 C 13.017842 11.747959 9.605635 8.834281 9.585296 29 C 12.061901 10.948844 8.689734 7.934472 8.579968 30 C 10.717965 9.578862 7.348145 6.561054 7.249264 31 C 14.392286 13.156243 10.978662 10.229296 10.939771 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164456 34 H 4.495378 3.750661 3.837860 2.795668 2.181849 35 H 6.026678 6.687189 6.189187 5.445186 3.883816 36 H 5.947938 5.246378 2.895133 2.195067 2.666982 37 H 9.627923 7.871383 6.526550 5.665853 6.792156 38 H 11.451948 9.813882 8.151093 7.331642 8.366283 39 H 13.615000 12.087490 10.224948 9.434115 10.358079 40 H 12.455951 11.492482 9.144185 8.431199 8.955904 41 H 10.017102 9.040676 6.715371 5.953416 6.518798 42 H 3.744260 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541186 4.669934 4.969510 4.268216 2.992809 22 C 4.481041 5.646676 6.066908 5.478817 4.284278 23 C 6.414625 7.601895 8.201556 7.777132 6.647643 24 C 6.526757 7.604459 7.972081 7.378930 6.293462 25 C 7.832326 8.819849 9.068352 8.414742 7.409759 26 C 8.944858 9.968048 10.311509 9.730042 8.716888 27 C 10.171565 11.131187 11.384084 10.758491 9.803448 28 C 10.415780 11.274398 11.356387 10.634855 9.762457 29 C 9.484576 10.279711 10.246078 9.450756 8.620343 30 C 8.159924 9.012831 9.046600 8.269326 7.368937 31 C 11.775620 12.585888 12.607038 11.865923 11.047049 32 H 5.000525 5.241924 5.486749 5.394264 5.087048 33 H 4.300707 5.449002 6.348563 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849476 4.837429 3.896307 2.686478 37 H 7.271938 8.465385 9.144309 8.791256 7.676337 38 H 8.983150 10.074746 10.556848 10.065862 9.009088 39 H 11.048408 12.031739 12.345814 11.764367 10.798292 40 H 9.906729 10.604598 10.430586 9.569046 8.830637 41 H 7.503153 8.288315 8.207323 7.353795 6.492456 42 H 4.066164 5.018245 5.097704 4.181059 2.926679 43 H 4.459003 5.692813 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471990 5.548943 4.971854 3.755161 2.420694 30 C 5.105804 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743638 6.621182 5.691925 4.221625 32 H 6.597217 7.805805 9.843001 10.006235 11.351952 33 H 4.647362 5.272127 6.604447 7.213961 8.658955 34 H 3.873379 4.587919 6.222885 6.566128 7.934753 35 H 6.005544 7.060657 9.142106 8.880170 9.914688 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943585 38 H 6.202788 4.841565 2.712819 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954512 6.191979 5.917819 4.623419 3.405013 41 H 4.477278 3.778331 4.072515 2.667565 2.149516 42 H 2.693495 3.888618 6.088770 5.900609 7.096779 43 H 2.770972 3.487056 5.207083 5.385769 6.700958 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487674 13.739089 13.958971 12.959262 11.629403 33 H 9.508115 10.859791 11.418600 10.730032 9.361361 34 H 8.930897 10.212531 10.597675 9.780834 8.437131 35 H 11.152625 12.179117 12.099171 10.973427 9.829082 36 H 6.252520 7.325334 7.314223 6.223270 4.923509 37 H 2.884885 4.218201 5.267034 5.308200 4.319900 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300905 9.451890 9.560793 8.541514 7.253617 43 H 7.710243 8.960921 9.317972 8.508399 7.182897 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837303 4.164441 0.000000 34 H 11.983946 5.223558 3.852239 0.000000 35 H 13.306157 6.127082 7.329623 4.260525 0.000000 36 H 8.631923 6.781920 5.425935 4.510731 5.821339 37 H 6.598479 10.681997 7.213095 6.970205 10.069035 38 H 4.576446 12.487343 9.237034 8.839090 11.425719 39 H 2.672267 14.623645 11.576040 11.020426 13.141293 40 H 2.674152 13.303231 11.360614 10.303517 11.100500 41 H 4.593663 10.882742 8.935308 7.895425 8.977380 42 H 10.884597 4.586778 3.829323 4.541471 6.136480 43 H 10.692808 5.131888 2.758351 4.519482 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607794 2.211026 0.000000 39 H 8.326329 4.659041 2.450596 0.000000 40 H 6.547829 6.333920 4.960889 4.306018 0.000000 41 H 4.114859 4.805120 4.303109 4.959284 2.478255 42 H 2.668563 7.062685 8.474450 10.385489 8.879469 43 H 3.314976 6.034963 7.673023 9.783339 9.040148 41 42 43 41 H 0.000000 42 H 6.513379 0.000000 43 H 6.670138 1.782829 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): 0.3167422 0.0585090 0.0553885 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 2805.6456633066 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000008 0.000004 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2702 1753. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2449 2226. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 4 cycles NFock= 4 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 0.000000219 0.000000076 0.000000201 2 9 -0.000001528 -0.000000482 0.000000726 3 9 -0.000000587 -0.000000192 -0.000000465 4 8 -0.000000528 -0.000000178 -0.000000009 5 1 -0.000000552 -0.000000177 0.000000275 6 7 -0.000001492 -0.000000484 -0.000000708 7 7 -0.000001231 -0.000000421 -0.000000819 8 7 -0.000000970 -0.000000320 -0.000000685 9 7 0.000000525 0.000000167 0.000000035 10 7 0.000002541 0.000000834 0.000000508 11 6 -0.000001538 -0.000000505 -0.000000836 12 6 -0.000001126 -0.000000365 -0.000000615 13 6 -0.000000584 -0.000000201 -0.000000635 14 6 -0.000000495 -0.000000135 -0.000000174 15 6 -0.000000784 -0.000000281 -0.000000005 16 6 -0.000001034 -0.000000318 0.000000294 17 6 -0.000001289 -0.000000431 0.000000438 18 6 -0.000001306 -0.000000442 0.000000301 19 6 -0.000001051 -0.000000263 0.000000011 20 6 -0.000000777 -0.000000288 -0.000000113 21 6 -0.000000124 -0.000000045 -0.000000143 22 6 0.000000188 0.000000072 0.000000040 23 6 0.000000680 0.000000215 0.000000290 24 6 0.000000790 0.000000251 0.000000215 25 6 0.000001169 0.000000385 0.000000274 26 6 0.000001455 0.000000471 0.000000440 27 6 0.000001806 0.000000644 0.000000481 28 6 0.000001872 0.000000625 0.000000425 29 6 0.000001588 0.000000484 0.000000293 30 6 0.000001237 0.000000425 0.000000207 31 6 0.000002276 0.000000697 0.000000359 32 1 -0.000001807 -0.000000595 -0.000000921 33 1 -0.000000969 -0.000000323 -0.000000513 34 1 -0.000001048 -0.000000331 0.000000395 35 1 -0.000001470 -0.000000464 0.000000479 36 1 -0.000000082 -0.000000036 -0.000000238 37 1 0.000000842 0.000000275 0.000000427 38 1 0.000001414 0.000000457 0.000000470 39 1 0.000002041 0.000000668 0.000000562 40 1 0.000001650 0.000000527 0.000000182 41 1 0.000001016 0.000000327 0.000000085 42 1 -0.000000541 -0.000000187 -0.000000795 43 1 -0.000000394 -0.000000136 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002541 RMS 0.000000792 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 0.000000013 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 25 83 Trust test= 0.00D+00 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00072 0.00259 0.00371 0.00517 0.00674 Eigenvalues --- 0.01147 0.01507 0.01556 0.01717 0.01799 Eigenvalues --- 0.01807 0.01844 0.01953 0.02073 0.02079 Eigenvalues --- 0.02097 0.02124 0.02139 0.02146 0.02181 Eigenvalues --- 0.02184 0.02189 0.02211 0.02218 0.02267 Eigenvalues --- 0.02383 0.02423 0.02471 0.02489 0.02508 Eigenvalues --- 0.02550 0.03736 0.04819 0.05001 0.05500 Eigenvalues --- 0.05655 0.06313 0.06676 0.07099 0.07391 Eigenvalues --- 0.07766 0.08491 0.09321 0.11235 0.12777 Eigenvalues --- 0.14954 0.15712 0.15744 0.15893 0.15996 Eigenvalues --- 0.16000 0.16003 0.16012 0.16053 0.16158 Eigenvalues --- 0.16204 0.16281 0.18900 0.21752 0.22072 Eigenvalues --- 0.22667 0.22992 0.23261 0.23724 0.23808 Eigenvalues --- 0.23894 0.24084 0.24265 0.24846 0.24965 Eigenvalues --- 0.25114 0.25251 0.25848 0.26115 0.26287 Eigenvalues --- 0.27644 0.28414 0.32114 0.33381 0.34294 Eigenvalues --- 0.34477 0.34792 0.34981 0.35239 0.35342 Eigenvalues --- 0.35365 0.35378 0.35451 0.35550 0.35826 Eigenvalues --- 0.35895 0.35982 0.36368 0.36972 0.40051 Eigenvalues --- 0.40718 0.40819 0.41366 0.42086 0.42538 Eigenvalues --- 0.43325 0.44253 0.44899 0.45721 0.45983 Eigenvalues --- 0.46689 0.46785 0.46969 0.47899 0.48847 Eigenvalues --- 0.49581 0.50739 0.51920 0.52474 0.52659 Eigenvalues --- 0.53740 0.54111 0.54507 0.55798 0.57283 Eigenvalues --- 0.60010 0.65788 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.50771112D-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= 7.15203969D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 -0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93545 A26 1.84575 -0.00000 0.00000 -0.00000 -0.00000 1.84575 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 -0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06680 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 -0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 -0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 0.00001 0.00001 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76029 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 -0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 -0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11925 0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 0.00000 0.00000 0.00000 0.00000 1.16569 D39 -0.04184 0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 0.00000 0.00000 0.00001 0.00001 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17956 D44 1.01785 0.00000 0.00000 0.00001 0.00001 1.01786 D45 0.10032 -0.00000 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0.00000 0.00000 0.00000 -3.10806 D64 0.08536 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05060 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00001 0.00001 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09277 -0.00000 0.00000 -0.00006 -0.00006 -3.09282 D80 0.04963 -0.00000 0.00000 -0.00005 -0.00005 0.04958 D81 0.05912 -0.00000 0.00000 -0.00006 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D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 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=-5.337654D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200645 5.357080 7.722682 2 9 0 -0.350343 7.417659 1.470773 3 9 0 2.953035 10.149577 4.813950 4 8 0 2.730531 5.925536 5.047787 5 1 0 1.785881 5.732427 4.980421 6 7 0 5.157762 6.088627 1.631119 7 7 0 4.905911 8.150346 2.525096 8 7 0 4.746084 7.199320 3.470540 9 7 0 1.883087 7.727618 8.746275 10 7 0 -0.105881 9.147196 15.942154 11 6 0 5.151222 7.434039 1.443923 12 6 0 4.894563 5.980236 2.920170 13 6 0 4.414743 7.548958 4.827985 14 6 0 2.915066 7.316997 5.135232 15 6 0 2.014600 8.094474 4.123522 16 6 0 1.193857 7.391048 3.236701 17 6 0 0.433590 8.105348 2.323403 18 6 0 0.416618 9.500909 2.307427 19 6 0 1.256343 10.198344 3.160847 20 6 0 2.045557 9.486267 4.024510 21 6 0 2.563443 7.842088 6.471010 22 6 0 2.206557 7.121616 7.593472 23 6 0 1.769031 5.504591 9.340601 24 6 0 1.643036 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069411 6.427816 12.128633 27 6 0 0.715335 6.893327 13.384765 28 6 0 0.558090 8.269109 13.595885 29 6 0 0.758906 9.171611 12.542470 30 6 0 1.112228 8.695748 11.291221 31 6 0 0.191969 8.753364 14.890235 32 1 0 5.338792 7.900890 0.486258 33 1 0 4.803962 5.067571 3.491060 34 1 0 1.168696 6.308302 3.199129 35 1 0 -0.299785 9.996152 1.651424 36 1 0 2.577593 8.920122 6.596198 37 1 0 1.618285 4.621556 9.947181 38 1 0 1.190636 5.359523 11.987071 39 1 0 0.561359 6.197748 14.202202 40 1 0 0.636784 10.236143 12.709731 41 1 0 1.268957 9.385412 10.469562 42 1 0 4.668684 8.597145 4.970086 43 1 0 4.999637 6.932022 5.514433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059737 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236356 0.000000 5 H 2.798733 4.440843 4.571781 0.966537 0.000000 6 N 6.810788 5.668444 5.610932 4.194242 4.765950 7 N 6.491201 5.410788 3.612410 4.005749 4.648606 8 N 5.287137 5.479079 3.704564 2.858791 3.632399 9 N 2.601545 7.616903 4.740659 4.200533 4.262850 10 N 9.340491 14.576417 11.584414 11.709465 11.636108 11 C 7.241717 5.501655 4.854200 4.595994 5.169896 12 C 5.541627 5.628141 4.973866 3.035256 3.737639 13 C 4.252743 5.830450 2.983288 2.349549 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525692 3.617749 2.362372 2.463963 2.523065 16 C 5.027392 2.346010 3.632067 2.790901 2.478321 17 C 6.310917 1.347013 4.090148 4.177294 3.810405 18 C 7.048337 2.372372 3.624478 5.064293 4.818842 19 C 6.718622 3.629049 2.369366 4.898026 4.851358 20 C 5.545332 4.067068 1.373577 3.767637 3.882333 21 C 2.805988 5.802815 2.867427 2.393043 2.697615 22 C 1.769270 6.641749 4.177501 2.861061 2.989122 23 C 1.680986 8.371725 6.593052 4.419269 4.366162 24 C 2.560208 8.510915 6.059648 4.890892 4.877309 25 C 3.989391 9.733927 7.067453 6.350243 6.312804 26 C 4.673176 10.797476 8.420459 7.290404 7.217606 27 C 6.051891 11.973045 9.437655 8.631503 8.551418 28 C 6.758137 12.188871 9.294853 9.125888 9.064682 29 C 6.313447 11.264513 8.093246 8.402058 8.370618 30 C 5.006579 10.010686 6.888921 7.019506 7.004376 31 C 8.181891 13.496672 10.540607 10.550578 10.481938 32 H 8.287626 5.793878 5.429304 5.613608 6.125594 33 H 4.976716 6.014260 5.568012 2.731047 3.430604 34 H 4.736271 2.554480 4.532870 2.450178 1.971180 35 H 8.039484 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090992 2.197481 3.374687 3.660457 37 H 2.414236 9.140196 7.660981 5.190522 5.092232 38 H 4.382367 10.826037 8.803655 7.130590 7.041770 39 H 6.736332 12.822195 10.463094 9.411840 9.314356 40 H 7.149936 11.628949 8.228965 9.037174 9.019208 41 H 4.963955 9.352668 5.950295 6.595649 6.613787 42 H 4.915894 6.231132 2.319024 3.301511 4.064145 43 H 3.897584 6.723787 3.877102 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002202 6.929591 6.025714 0.000000 10 N 15.552058 14.357201 13.523200 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005700 15.516788 12 C 1.320105 2.205808 1.345778 6.787181 14.304060 13 C 3.592297 2.430270 1.440379 4.668425 12.104344 14 C 4.337901 3.386849 2.477433 3.777992 11.369490 15 C 4.484970 3.304204 2.947658 4.639151 12.053411 16 C 4.470653 3.855160 3.565075 5.562708 12.891932 17 C 5.183070 4.477092 4.553506 6.595226 13.669194 18 C 5.880435 4.693096 5.039288 6.837679 13.649318 19 C 5.869490 4.232944 4.611762 6.139568 12.896603 20 C 5.192119 3.494932 3.581879 5.041260 12.115027 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732483 5.833801 4.842912 1.341949 8.896675 23 C 8.441606 7.955574 6.796512 2.303928 7.769450 24 C 8.857451 8.011282 6.991077 1.335947 6.853958 25 C 10.280559 9.321504 8.355863 2.435663 5.383672 26 C 11.270646 10.483977 9.437994 3.713745 4.829004 27 C 12.590905 11.707837 10.706653 4.855438 3.506360 28 C 13.002581 11.894538 11.009376 5.056437 2.591693 29 C 12.161920 10.889831 10.103833 4.214261 3.508034 30 C 10.792637 9.567364 8.752558 2.829886 4.828951 31 C 14.407084 13.246945 12.392112 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434185 33 H 2.151071 3.232179 2.132633 6.574545 13.992128 34 H 4.291802 4.220690 3.696658 5.770237 13.117490 35 H 6.712227 5.591920 6.049153 7.761963 14.317237 36 H 6.271096 4.752630 4.175314 2.554845 9.726227 37 H 9.156259 8.851451 7.640345 3.340646 7.706741 38 H 11.113749 10.541392 9.410493 4.073098 5.627620 39 H 13.385475 12.611208 11.562164 5.818471 3.488823 40 H 12.663995 11.238452 10.557997 4.853345 3.490832 41 H 10.203415 8.824249 8.115154 2.468837 5.647671 42 H 4.204826 2.496775 2.051474 4.772340 11.978534 43 H 3.976990 3.229433 2.076833 4.559678 11.819927 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317389 3.257581 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344726 3.973136 3.596001 2.563682 1.398170 17 C 4.845636 4.977199 4.736251 3.832180 2.395859 18 C 5.237754 5.729100 5.113543 4.359839 2.798179 19 C 5.075361 5.575572 4.446806 3.866745 2.434741 20 C 4.529484 4.650662 3.164139 2.587562 1.395654 21 C 5.668748 4.637788 2.492543 1.477722 2.423970 22 C 6.825365 5.510705 3.564635 2.565756 3.608858 23 C 8.804517 7.156614 5.616310 4.720524 5.829727 24 C 9.012896 7.592365 5.670567 4.786021 5.750347 25 C 10.377931 9.017951 6.991407 6.156783 7.027238 26 C 11.482016 9.981378 8.108494 7.287301 8.231218 27 C 12.749634 11.305194 9.345264 8.548281 9.428758 28 C 13.017848 11.747971 9.605647 8.834280 9.585280 29 C 12.061896 10.948844 8.689731 7.934469 8.579958 30 C 10.717960 9.578860 7.348140 6.561051 7.249257 31 C 14.392293 13.156256 10.978674 10.229295 10.939755 32 H 1.081783 3.132121 4.452899 5.275257 4.931268 33 H 3.148258 1.080315 2.845372 3.366177 4.164455 34 H 4.495392 3.750671 3.837866 2.795670 2.181849 35 H 6.026687 6.687193 6.189190 5.445186 3.883816 36 H 5.947936 5.246375 2.895131 2.195067 2.666980 37 H 9.627933 7.871397 6.526563 5.665854 6.792145 38 H 11.451979 9.813921 8.151136 7.331648 8.366259 39 H 13.615026 12.087523 10.224983 9.434119 10.358054 40 H 12.455937 11.492473 9.144171 8.431193 8.955899 41 H 10.017085 9.040661 6.715350 5.953410 6.518798 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541180 4.669928 4.969504 4.268212 2.992807 22 C 4.481028 5.646660 6.066893 5.478807 4.284272 23 C 6.414604 7.601869 8.201532 7.777116 6.647634 24 C 6.526735 7.604431 7.972054 7.378912 6.293451 25 C 7.832301 8.819816 9.068319 8.414719 7.409746 26 C 8.944818 9.967995 10.311457 9.730006 8.716869 27 C 10.171524 11.131132 11.384030 10.758454 9.803428 28 C 10.415752 11.274359 11.356348 10.634827 9.762441 29 C 9.484562 10.279693 10.246058 9.450740 8.620332 30 C 8.159914 9.012818 9.046586 8.269314 7.368929 31 C 11.775590 12.585848 12.606996 11.865892 11.047032 32 H 5.000536 5.241937 5.486757 5.394265 5.087046 33 H 4.300710 5.449005 6.348564 6.246556 5.236243 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136477 1.090339 2.177331 3.375226 36 H 3.941955 4.849472 4.837425 3.896305 2.686477 37 H 7.271916 8.465359 9.144284 8.791240 7.676327 38 H 8.983100 10.074679 10.556784 10.065821 9.009067 39 H 11.048359 12.031672 12.345748 11.764323 10.798269 40 H 9.906725 10.604593 10.430579 9.569038 8.830630 41 H 7.503160 8.288324 8.207330 7.353798 6.492455 42 H 4.066167 5.018248 5.097706 4.181059 2.926678 43 H 4.459006 5.692816 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403876 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971856 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805808 9.843009 10.006242 11.351959 33 H 4.647362 5.272134 6.604463 7.213974 8.658969 34 H 3.873374 4.587906 6.222864 6.566106 7.934729 35 H 6.005537 7.060640 9.142077 8.880138 9.914649 36 H 1.085371 2.089700 4.455489 3.866105 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712819 2.746668 2.167436 39 H 8.153743 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477271 3.778328 4.072517 2.667565 2.149516 42 H 2.693497 3.888625 6.088784 5.900622 7.096792 43 H 2.770975 3.487068 5.207105 5.385791 6.700980 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487692 13.739105 13.958976 12.959256 11.629396 33 H 9.508145 10.859819 11.418615 10.730035 9.361362 34 H 8.930856 10.212490 10.597648 9.780822 8.437123 35 H 11.152562 12.179050 12.099123 10.973403 9.829065 36 H 6.252523 7.325336 7.314221 6.223265 4.923503 37 H 2.884887 4.218204 5.267039 5.308206 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300937 9.451919 9.560805 8.541509 7.253609 43 H 7.710289 8.960964 9.317994 8.508400 7.182894 31 32 33 34 35 31 C 0.000000 32 H 15.319629 0.000000 33 H 12.837318 4.164441 0.000000 34 H 11.983917 5.223572 3.852246 0.000000 35 H 13.306105 6.127094 7.329625 4.260524 0.000000 36 H 8.631921 6.781918 5.425933 4.510728 5.821334 37 H 6.598484 10.682006 7.213111 6.970182 10.069004 38 H 4.576445 12.487371 9.237076 8.839038 11.425641 39 H 2.672267 14.623668 11.576077 11.020376 13.141212 40 H 2.674152 13.303216 11.360608 10.303515 11.100491 41 H 4.593662 10.882725 8.935295 7.895432 8.977389 42 H 10.884609 4.586777 3.829323 4.541476 6.136483 43 H 10.692830 5.131888 2.758352 4.519488 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607801 2.211024 0.000000 39 H 8.326333 4.659042 2.450595 0.000000 40 H 6.547820 6.333925 4.960889 4.306018 0.000000 41 H 4.114848 4.805125 4.303109 4.959283 2.478254 42 H 2.668560 7.062699 8.474497 10.385528 8.879450 43 H 3.314974 6.034986 7.673089 9.783394 9.040134 41 42 43 41 H 0.000000 42 H 6.513351 0.000000 43 H 6.670112 1.782829 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): 0.3167415 0.0585091 0.0553886 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 2805.6459670832 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2026 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2498 1710. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000235 0.000000072 0.000000145 2 9 -0.000001528 -0.000000472 0.000000726 3 9 -0.000000591 -0.000000198 -0.000000487 4 8 -0.000000473 -0.000000170 0.000000008 5 1 -0.000000589 -0.000000164 0.000000285 6 7 -0.000001568 -0.000000500 -0.000000714 7 7 -0.000001159 -0.000000402 -0.000000810 8 7 -0.000001060 -0.000000314 -0.000000708 9 7 0.000000507 0.000000187 0.000000106 10 7 0.000002551 0.000000823 0.000000481 11 6 -0.000001547 -0.000000502 -0.000000811 12 6 -0.000000988 -0.000000370 -0.000000593 13 6 -0.000000581 -0.000000200 -0.000000628 14 6 -0.000000574 -0.000000149 -0.000000201 15 6 -0.000000771 -0.000000244 -0.000000013 16 6 -0.000001056 -0.000000344 0.000000281 17 6 -0.000001284 -0.000000364 0.000000453 18 6 -0.000001267 -0.000000420 0.000000308 19 6 -0.000001060 -0.000000452 0.000000006 20 6 -0.000000811 -0.000000199 -0.000000102 21 6 -0.000000110 -0.000000068 -0.000000135 22 6 0.000000215 0.000000071 0.000000003 23 6 0.000000641 0.000000202 0.000000350 24 6 0.000000766 0.000000272 0.000000217 25 6 0.000001191 0.000000382 0.000000269 26 6 0.000001463 0.000000484 0.000000426 27 6 0.000001837 0.000000618 0.000000445 28 6 0.000001881 0.000000621 0.000000386 29 6 0.000001576 0.000000487 0.000000260 30 6 0.000001234 0.000000405 0.000000192 31 6 0.000002241 0.000000746 0.000000471 32 1 -0.000001805 -0.000000597 -0.000000928 33 1 -0.000000969 -0.000000327 -0.000000523 34 1 -0.000001045 -0.000000342 0.000000383 35 1 -0.000001471 -0.000000464 0.000000473 36 1 -0.000000087 -0.000000027 -0.000000230 37 1 0.000000849 0.000000278 0.000000444 38 1 0.000001447 0.000000448 0.000000454 39 1 0.000002054 0.000000664 0.000000588 40 1 0.000001630 0.000000538 0.000000189 41 1 0.000001000 0.000000326 0.000000075 42 1 -0.000000541 -0.000000178 -0.000000790 43 1 -0.000000385 -0.000000155 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002551 RMS 0.000000793 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 0.000000022 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 25 84 DE= -4.46D-11 DEPred=-5.34D-12 R= 8.35D+00 Trust test= 8.35D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00070 0.00237 0.00378 0.00520 0.00689 Eigenvalues --- 0.01146 0.01503 0.01556 0.01717 0.01798 Eigenvalues --- 0.01805 0.01844 0.01947 0.02072 0.02079 Eigenvalues --- 0.02093 0.02126 0.02139 0.02145 0.02181 Eigenvalues --- 0.02183 0.02189 0.02211 0.02219 0.02263 Eigenvalues --- 0.02382 0.02423 0.02472 0.02489 0.02508 Eigenvalues --- 0.02545 0.03735 0.04813 0.05000 0.05505 Eigenvalues --- 0.05749 0.06318 0.06678 0.07092 0.07392 Eigenvalues --- 0.07762 0.08491 0.09323 0.11271 0.12792 Eigenvalues --- 0.15000 0.15718 0.15749 0.15899 0.15998 Eigenvalues --- 0.16000 0.16003 0.16013 0.16053 0.16160 Eigenvalues --- 0.16208 0.16287 0.18921 0.21726 0.22072 Eigenvalues --- 0.22684 0.22996 0.23273 0.23724 0.23818 Eigenvalues --- 0.23898 0.24088 0.24266 0.24846 0.24965 Eigenvalues --- 0.25117 0.25251 0.25850 0.26108 0.26281 Eigenvalues --- 0.27644 0.28426 0.32111 0.33426 0.34302 Eigenvalues --- 0.34492 0.34797 0.34982 0.35241 0.35342 Eigenvalues --- 0.35365 0.35379 0.35451 0.35551 0.35829 Eigenvalues --- 0.35897 0.35987 0.36388 0.36968 0.40072 Eigenvalues --- 0.40688 0.40826 0.41350 0.42087 0.42539 Eigenvalues --- 0.43338 0.44312 0.44913 0.45730 0.45979 Eigenvalues --- 0.46692 0.46784 0.46979 0.47899 0.48864 Eigenvalues --- 0.49588 0.50777 0.51884 0.52478 0.52643 Eigenvalues --- 0.53755 0.54126 0.54515 0.55792 0.57290 Eigenvalues --- 0.60021 0.65816 1.26686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-9.87338654D-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: 0.38974 0.61026 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 -0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49464 -0.00000 -0.00000 0.00000 -0.00000 2.49464 R9 2.55208 -0.00000 -0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 -0.00000 0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 -0.00000 0.00000 2.54315 R12 2.72192 -0.00000 -0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 -0.00000 0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 -0.00000 0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 -0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 0.00000 -0.00000 2.64216 R24 2.63740 0.00000 -0.00000 0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 -0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 0.00000 -0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 -0.00000 0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.507519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200629 5.357082 7.722679 2 9 0 -0.350326 7.417675 1.470747 3 9 0 2.953035 10.149579 4.813953 4 8 0 2.730512 5.925538 5.047784 5 1 0 1.785861 5.732434 4.980418 6 7 0 5.157763 6.088616 1.631130 7 7 0 4.905915 8.150337 2.525104 8 7 0 4.746081 7.199312 3.470548 9 7 0 1.883078 7.727620 8.746274 10 7 0 -0.105863 9.147190 15.942163 11 6 0 5.151229 7.434029 1.443934 12 6 0 4.894559 5.980227 2.920180 13 6 0 4.414734 7.548952 4.827991 14 6 0 2.915054 7.316998 5.135231 15 6 0 2.014598 8.094479 4.123515 16 6 0 1.193859 7.391058 3.236687 17 6 0 0.433602 8.105360 2.323384 18 6 0 0.416635 9.500922 2.307409 19 6 0 1.256356 10.198352 3.160836 20 6 0 2.045560 9.486272 4.024505 21 6 0 2.563429 7.842090 6.471009 22 6 0 2.206544 7.121618 7.593470 23 6 0 1.769020 5.504592 9.340600 24 6 0 1.643029 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069452 6.427817 12.128644 27 6 0 0.715381 6.893327 13.384778 28 6 0 0.558099 8.269106 13.595891 29 6 0 0.758873 9.171606 12.542466 30 6 0 1.112191 8.695745 11.291216 31 6 0 0.191983 8.753359 14.890242 32 1 0 5.338804 7.900879 0.486269 33 1 0 4.803952 5.067563 3.491069 34 1 0 1.168696 6.308311 3.199114 35 1 0 -0.299761 9.996168 1.651401 36 1 0 2.577581 8.920123 6.596196 37 1 0 1.618272 4.621558 9.947180 38 1 0 1.190709 5.359527 11.987088 39 1 0 0.561439 6.197749 14.202222 40 1 0 0.636723 10.236136 12.709722 41 1 0 1.268888 9.385407 10.469550 42 1 0 4.668679 8.597138 4.970095 43 1 0 4.999622 6.932012 5.514442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059750 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440847 4.571781 0.966537 0.000000 6 N 6.810782 5.668436 5.610936 4.194242 4.765954 7 N 6.491196 5.410780 3.612415 4.005749 4.648608 8 N 5.287130 5.479074 3.704568 2.858792 3.632401 9 N 2.601545 7.616919 4.740659 4.200533 4.262851 10 N 9.340490 14.576449 11.584416 11.709464 11.636109 11 C 7.241712 5.501645 4.854204 4.595993 5.169898 12 C 5.541620 5.628137 4.973870 3.035257 3.737644 13 C 4.252737 5.830448 2.983291 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525697 3.617749 2.362372 2.463963 2.523066 16 C 5.027401 2.346010 3.632066 2.790900 2.478325 17 C 6.310927 1.347013 4.090148 4.177293 3.810408 18 C 7.048346 2.372372 3.624479 5.064292 4.818844 19 C 6.718628 3.629049 2.369366 4.898026 4.851359 20 C 5.545336 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802819 2.867426 2.393043 2.697614 22 C 1.769270 6.641760 4.177501 2.861060 2.989122 23 C 1.680986 8.371744 6.593052 4.419268 4.366164 24 C 2.560208 8.510935 6.059648 4.890891 4.877311 25 C 3.989390 9.733952 7.067454 6.350243 6.312805 26 C 4.673176 10.797516 8.420457 7.290403 7.217614 27 C 6.051890 11.973086 9.437654 8.631502 8.551425 28 C 6.758137 12.188900 9.294855 9.125887 9.064683 29 C 6.313447 11.264527 8.093250 8.402058 8.370615 30 C 5.006579 10.010695 6.888924 7.019505 7.004372 31 C 8.181890 13.496703 10.540609 10.550577 10.481940 32 H 8.287621 5.793866 5.429309 5.613607 6.125596 33 H 4.976709 6.014259 5.568016 2.731050 3.430610 34 H 4.736281 2.554480 4.532870 2.450177 1.971185 35 H 8.039495 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197480 3.374687 3.660454 37 H 2.414237 9.140216 7.660980 5.190522 5.092235 38 H 4.382366 10.826088 8.803650 7.130589 7.041782 39 H 6.736331 12.822246 10.463092 9.411839 9.314366 40 H 7.149936 11.628953 8.228971 9.037173 9.019202 41 H 4.963955 9.352661 5.950301 6.595649 6.613777 42 H 4.915888 6.231130 2.319028 3.301511 4.064145 43 H 3.897573 6.723785 3.877104 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929588 6.025710 0.000000 10 N 15.552051 14.357197 13.523193 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516784 12 C 1.320105 2.205808 1.345778 6.787177 14.304052 13 C 3.592297 2.430270 1.440379 4.668420 12.104337 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639158 12.053422 16 C 4.470649 3.855154 3.565071 5.562719 12.891951 17 C 5.183066 4.477086 4.553502 6.595240 13.669220 18 C 5.880432 4.693092 5.039286 6.837692 13.649346 19 C 5.869490 4.232943 4.611762 6.139578 12.896623 20 C 5.192121 3.494933 3.581880 5.041266 12.115039 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732480 5.833798 4.842909 1.341949 8.896676 23 C 8.441599 7.955568 6.796505 2.303928 7.769449 24 C 8.857445 8.011276 6.991070 1.335947 6.853958 25 C 10.280553 9.321499 8.355856 2.435663 5.383671 26 C 11.270632 10.483964 9.437978 3.713745 4.829004 27 C 12.590892 11.707825 10.706639 4.855438 3.506360 28 C 13.002575 11.894533 11.009369 5.056437 2.591693 29 C 12.161921 10.889834 10.103834 4.214262 3.508034 30 C 10.792638 9.567368 8.752560 2.829887 4.828951 31 C 14.407078 13.246940 12.392106 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574541 13.992118 34 H 4.291794 4.220682 3.696652 5.770248 13.117508 35 H 6.712223 5.591915 6.049150 7.761979 14.317271 36 H 6.271097 4.752631 4.175316 2.554845 9.726228 37 H 9.156252 8.851445 7.640337 3.340646 7.706738 38 H 11.113728 10.541371 9.410469 4.073096 5.627620 39 H 13.385458 12.611192 11.562144 5.818471 3.488823 40 H 12.664002 11.238461 10.558004 4.853347 3.490832 41 H 10.203423 8.824261 8.115165 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772334 11.978527 43 H 3.976989 3.229433 2.076833 4.559668 11.819913 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177895 3.769914 2.560183 1.561687 0.000000 16 C 4.344719 3.973134 3.595999 2.563682 1.398170 17 C 4.845629 4.977197 4.736249 3.832180 2.395859 18 C 5.237749 5.729099 5.113543 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825362 5.510702 3.564630 2.565755 3.608863 23 C 8.804511 7.156606 5.616302 4.720523 5.829734 24 C 9.012891 7.592359 5.670559 4.786020 5.750355 25 C 10.377926 9.017943 6.991399 6.156783 7.027247 26 C 11.482004 9.981362 8.108476 7.287299 8.231231 27 C 12.749622 11.305179 9.345247 8.548280 9.428771 28 C 13.017844 11.747963 9.605640 8.834280 9.585290 29 C 12.061899 10.948844 8.689732 7.934471 8.579964 30 C 10.717963 9.578861 7.348142 6.561053 7.249262 31 C 14.392289 13.156248 10.978666 10.229296 10.939765 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495383 3.750666 3.837863 2.795669 2.181849 35 H 6.026681 6.687192 6.189189 5.445186 3.883816 36 H 5.947937 5.246377 2.895133 2.195067 2.666981 37 H 9.627927 7.871389 6.526555 5.665853 6.792152 38 H 11.451960 9.813898 8.151109 7.331644 8.366274 39 H 13.615010 12.087503 10.224961 9.434117 10.358069 40 H 12.455945 11.492478 9.144179 8.431197 8.955902 41 H 10.017095 9.040670 6.715362 5.953414 6.518798 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541184 4.669932 4.969508 4.268215 2.992808 22 C 4.481036 5.646670 6.066902 5.478814 4.284276 23 C 6.414617 7.601885 8.201547 7.777126 6.647640 24 C 6.526749 7.604448 7.972071 7.378923 6.293458 25 C 7.832316 8.819837 9.068339 8.414733 7.409754 26 C 8.944842 9.968028 10.311489 9.730028 8.716880 27 C 10.171549 11.131166 11.384063 10.758477 9.803440 28 C 10.415770 11.274383 11.356373 10.634844 9.762451 29 C 9.484571 10.279704 10.246071 9.450750 8.620339 30 C 8.159921 9.012826 9.046595 8.269322 7.368934 31 C 11.775609 12.585873 12.607022 11.865912 11.047043 32 H 5.000528 5.241928 5.486751 5.394263 5.087046 33 H 4.300710 5.449005 6.348564 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849475 4.837428 3.896306 2.686478 37 H 7.271929 8.465375 9.144299 8.791250 7.676333 38 H 8.983131 10.074720 10.556823 10.065846 9.009080 39 H 11.048389 12.031713 12.345788 11.764350 10.798283 40 H 9.906728 10.604597 10.430584 9.569044 8.830635 41 H 7.503156 8.288319 8.207327 7.353797 6.492456 42 H 4.066166 5.018247 5.097706 4.181059 2.926679 43 H 4.459004 5.692814 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165190 3.797340 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805806 9.843004 10.006237 11.351954 33 H 4.647363 5.272131 6.604454 7.213966 8.658961 34 H 3.873377 4.587914 6.222877 6.566119 7.934744 35 H 6.005541 7.060651 9.142094 8.880157 9.914673 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202791 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872809 5.057083 4.651609 3.403793 40 H 6.954510 6.191979 5.917820 4.623419 3.405013 41 H 4.477276 3.778330 4.072516 2.667565 2.149516 42 H 2.693496 3.888620 6.088775 5.900614 7.096784 43 H 2.770973 3.487060 5.207091 5.385777 6.700966 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487681 13.739095 13.958972 12.959260 11.629400 33 H 9.508127 10.859802 11.418606 10.730034 9.361362 34 H 8.930881 10.212516 10.597665 9.780830 8.437129 35 H 11.152600 12.179091 12.099153 10.973418 9.829076 36 H 6.252521 7.325335 7.314223 6.223268 4.923507 37 H 2.884885 4.218202 5.267035 5.308202 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300917 9.451901 9.560797 8.541511 7.253614 43 H 7.710260 8.960937 9.317980 8.508399 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837309 4.164441 0.000000 34 H 11.983935 5.223562 3.852243 0.000000 35 H 13.306138 6.127086 7.329625 4.260525 0.000000 36 H 8.631922 6.781919 5.425935 4.510730 5.821337 37 H 6.598480 10.682000 7.213102 6.970196 10.069023 38 H 4.576446 12.487353 9.237050 8.839070 11.425689 39 H 2.672267 14.623653 11.576055 11.020407 13.141262 40 H 2.674152 13.303225 11.360612 10.303517 11.100498 41 H 4.593662 10.882735 8.935303 7.895428 8.977384 42 H 10.884601 4.586778 3.829323 4.541473 6.136482 43 H 10.692816 5.131888 2.758351 4.519484 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607796 2.211025 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547825 6.333922 4.960889 4.306018 0.000000 41 H 4.114855 4.805122 4.303109 4.959284 2.478255 42 H 2.668562 7.062690 8.474467 10.385503 8.879461 43 H 3.314975 6.034972 7.673048 9.783360 9.040142 41 42 43 41 H 0.000000 42 H 6.513368 0.000000 43 H 6.670128 1.782829 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): 0.3167419 0.0585090 0.0553885 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 2805.6457702154 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2799 118. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1711 224. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 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 0.000000227 0.000000073 0.000000174 2 9 -0.000001526 -0.000000480 0.000000729 3 9 -0.000000572 -0.000000191 -0.000000452 4 8 -0.000000520 -0.000000166 -0.000000007 5 1 -0.000000562 -0.000000179 0.000000273 6 7 -0.000001488 -0.000000474 -0.000000712 7 7 -0.000001233 -0.000000418 -0.000000817 8 7 -0.000000969 -0.000000307 -0.000000687 9 7 0.000000516 0.000000202 0.000000062 10 7 0.000002546 0.000000827 0.000000488 11 6 -0.000001538 -0.000000522 -0.000000827 12 6 -0.000001128 -0.000000368 -0.000000625 13 6 -0.000000589 -0.000000200 -0.000000646 14 6 -0.000000481 -0.000000152 -0.000000208 15 6 -0.000000795 -0.000000250 -0.000000007 16 6 -0.000001034 -0.000000340 0.000000295 17 6 -0.000001282 -0.000000399 0.000000435 18 6 -0.000001254 -0.000000351 0.000000351 19 6 -0.000001063 -0.000000465 0.000000001 20 6 -0.000000835 -0.000000214 -0.000000162 21 6 -0.000000116 -0.000000037 -0.000000172 22 6 0.000000179 0.000000033 0.000000061 23 6 0.000000678 0.000000209 0.000000308 24 6 0.000000791 0.000000244 0.000000228 25 6 0.000001163 0.000000399 0.000000277 26 6 0.000001455 0.000000466 0.000000424 27 6 0.000001812 0.000000592 0.000000471 28 6 0.000001883 0.000000605 0.000000395 29 6 0.000001599 0.000000519 0.000000244 30 6 0.000001245 0.000000406 0.000000186 31 6 0.000002244 0.000000741 0.000000470 32 1 -0.000001806 -0.000000596 -0.000000918 33 1 -0.000000971 -0.000000327 -0.000000509 34 1 -0.000001048 -0.000000331 0.000000396 35 1 -0.000001469 -0.000000478 0.000000480 36 1 -0.000000084 -0.000000015 -0.000000234 37 1 0.000000841 0.000000272 0.000000428 38 1 0.000001420 0.000000463 0.000000473 39 1 0.000002044 0.000000668 0.000000576 40 1 0.000001642 0.000000539 0.000000190 41 1 0.000001010 0.000000325 0.000000088 42 1 -0.000000542 -0.000000184 -0.000000794 43 1 -0.000000393 -0.000000141 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002546 RMS 0.000000792 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 0.000000011 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 25 85 DE= -1.73D-11 DEPred=-8.51D-12 R= 2.03D+00 Trust test= 2.03D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00070 0.00258 0.00370 0.00517 0.00674 Eigenvalues --- 0.01147 0.01507 0.01556 0.01717 0.01798 Eigenvalues --- 0.01807 0.01845 0.01953 0.02073 0.02080 Eigenvalues --- 0.02097 0.02125 0.02139 0.02146 0.02181 Eigenvalues --- 0.02184 0.02189 0.02211 0.02218 0.02267 Eigenvalues --- 0.02385 0.02424 0.02473 0.02491 0.02508 Eigenvalues --- 0.02551 0.03746 0.04817 0.05001 0.05498 Eigenvalues --- 0.05677 0.06313 0.06674 0.07091 0.07388 Eigenvalues --- 0.07767 0.08491 0.09320 0.11244 0.12776 Eigenvalues --- 0.14937 0.15714 0.15746 0.15894 0.15996 Eigenvalues --- 0.16000 0.16003 0.16012 0.16053 0.16154 Eigenvalues --- 0.16207 0.16286 0.18904 0.21738 0.22072 Eigenvalues --- 0.22675 0.22993 0.23264 0.23724 0.23813 Eigenvalues --- 0.23893 0.24090 0.24263 0.24843 0.24966 Eigenvalues --- 0.25114 0.25252 0.25850 0.26136 0.26285 Eigenvalues --- 0.27646 0.28419 0.32111 0.33392 0.34299 Eigenvalues --- 0.34484 0.34788 0.34982 0.35240 0.35342 Eigenvalues --- 0.35365 0.35378 0.35451 0.35551 0.35828 Eigenvalues --- 0.35897 0.35985 0.36381 0.36960 0.40056 Eigenvalues --- 0.40726 0.40836 0.41329 0.42097 0.42540 Eigenvalues --- 0.43339 0.44280 0.44911 0.45725 0.45974 Eigenvalues --- 0.46690 0.46786 0.46978 0.47919 0.48840 Eigenvalues --- 0.49596 0.50734 0.51932 0.52472 0.52655 Eigenvalues --- 0.53742 0.54133 0.54509 0.55789 0.57288 Eigenvalues --- 0.60015 0.65795 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.60205692D-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= 7.02103059D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 -0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 -0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 -0.00000 -0.00000 1.84575 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07050 0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 -0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08144 0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 -0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00000 0.00000 -0.76029 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 -0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00911 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11925 0.00000 0.00000 -0.00000 -0.00000 1.11925 D35 -0.92506 0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16569 D39 -0.04184 -0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12760 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 0.00000 0.00000 0.00000 0.00000 2.00500 D42 -1.08076 0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00000 0.00000 -2.17956 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10032 -0.00000 0.00000 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0.00000 0.00000 -3.10806 D64 0.08536 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05060 D69 3.06273 -0.00000 0.00000 0.00000 0.00000 3.06273 D70 -0.04073 0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11796 0.00000 0.00000 0.00000 0.00000 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01650 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09279 -0.00000 0.00000 -0.00003 -0.00003 -3.09282 D80 0.04961 -0.00000 0.00000 -0.00003 -0.00003 0.04958 D81 0.05910 -0.00000 0.00000 -0.00003 -0.00003 0.05906 D82 -3.08169 -0.00000 0.00000 -0.00003 -0.00003 -3.08172 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13515 D87 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.789788D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200644 5.357080 7.722681 2 9 0 -0.350340 7.417660 1.470769 3 9 0 2.953034 10.149578 4.813950 4 8 0 2.730529 5.925536 5.047786 5 1 0 1.785878 5.732427 4.980421 6 7 0 5.157763 6.088627 1.631120 7 7 0 4.905911 8.150346 2.525097 8 7 0 4.746084 7.199320 3.470541 9 7 0 1.883085 7.727618 8.746275 10 7 0 -0.105878 9.147196 15.942155 11 6 0 5.151223 7.434039 1.443925 12 6 0 4.894564 5.980236 2.920172 13 6 0 4.414741 7.548958 4.827986 14 6 0 2.915064 7.316997 5.135232 15 6 0 2.014600 8.094474 4.123521 16 6 0 1.193857 7.391049 3.236699 17 6 0 0.433592 8.105348 2.323400 18 6 0 0.416619 9.500909 2.307424 19 6 0 1.256343 10.198344 3.160845 20 6 0 2.045556 9.486267 4.024509 21 6 0 2.563441 7.842088 6.471010 22 6 0 2.206556 7.121616 7.593472 23 6 0 1.769030 5.504591 9.340602 24 6 0 1.643035 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069413 6.427816 12.128634 27 6 0 0.715338 6.893327 13.384766 28 6 0 0.558092 8.269109 13.595886 29 6 0 0.758906 9.171610 12.542470 30 6 0 1.112227 8.695748 11.291221 31 6 0 0.191971 8.753363 14.890236 32 1 0 5.338792 7.900891 0.486260 33 1 0 4.803962 5.067571 3.491061 34 1 0 1.168697 6.308302 3.199127 35 1 0 -0.299783 9.996152 1.651421 36 1 0 2.577590 8.920122 6.596197 37 1 0 1.618284 4.621556 9.947181 38 1 0 1.190639 5.359523 11.987072 39 1 0 0.561363 6.197748 14.202203 40 1 0 0.636783 10.236143 12.709732 41 1 0 1.268955 9.385411 10.469562 42 1 0 4.668683 8.597145 4.970088 43 1 0 4.999635 6.932021 5.514434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059739 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440844 4.571781 0.966537 0.000000 6 N 6.810788 5.668442 5.610932 4.194242 4.765952 7 N 6.491201 5.410786 3.612410 4.005749 4.648607 8 N 5.287136 5.479078 3.704564 2.858792 3.632399 9 N 2.601545 7.616905 4.740660 4.200533 4.262850 10 N 9.340491 14.576422 11.584414 11.709465 11.636108 11 C 7.241717 5.501653 4.854200 4.595994 5.169897 12 C 5.541627 5.628141 4.973866 3.035257 3.737641 13 C 4.252742 5.830450 2.983288 2.349550 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525693 3.617749 2.362372 2.463963 2.523065 16 C 5.027394 2.346010 3.632067 2.790900 2.478322 17 C 6.310918 1.347013 4.090148 4.177294 3.810406 18 C 7.048339 2.372372 3.624478 5.064293 4.818842 19 C 6.718623 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641750 4.177502 2.861061 2.989122 23 C 1.680987 8.371728 6.593053 4.419269 4.366162 24 C 2.560208 8.510918 6.059649 4.890892 4.877309 25 C 3.989391 9.733931 7.067454 6.350243 6.312804 26 C 4.673176 10.797480 8.420459 7.290404 7.217606 27 C 6.051891 11.973050 9.437655 8.631503 8.551419 28 C 6.758137 12.188875 9.294854 9.125888 9.064682 29 C 6.313447 11.264517 8.093247 8.402058 8.370618 30 C 5.006579 10.010689 6.888921 7.019506 7.004376 31 C 8.181891 13.496677 10.540608 10.550578 10.481938 32 H 8.287626 5.793876 5.429304 5.613608 6.125595 33 H 4.976716 6.014261 5.568013 2.731048 3.430606 34 H 4.736273 2.554480 4.532870 2.450178 1.971181 35 H 8.039486 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090992 2.197481 3.374687 3.660456 37 H 2.414236 9.140199 7.660981 5.190522 5.092232 38 H 4.382367 10.826042 8.803655 7.130590 7.041770 39 H 6.736332 12.822200 10.463094 9.411840 9.314356 40 H 7.149936 11.628953 8.228965 9.037174 9.019208 41 H 4.963955 9.352670 5.950295 6.595649 6.613787 42 H 4.915893 6.231132 2.319025 3.301511 4.064145 43 H 3.897582 6.723787 3.877102 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929590 6.025714 0.000000 10 N 15.552057 14.357200 13.523199 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787181 14.304059 13 C 3.592297 2.430270 1.440379 4.668425 12.104343 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484970 3.304203 2.947658 4.639152 12.053413 16 C 4.470652 3.855159 3.565075 5.562710 12.891935 17 C 5.183069 4.477091 4.553505 6.595228 13.669198 18 C 5.880434 4.693095 5.039288 6.837681 13.649322 19 C 5.869489 4.232944 4.611761 6.139570 12.896606 20 C 5.192119 3.494932 3.581879 5.041261 12.115029 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732483 5.833800 4.842912 1.341949 8.896676 23 C 8.441606 7.955573 6.796511 2.303928 7.769450 24 C 8.857450 8.011281 6.991076 1.335947 6.853958 25 C 10.280559 9.321503 8.355863 2.435663 5.383672 26 C 11.270646 10.483976 9.437992 3.713745 4.829004 27 C 12.590904 11.707835 10.706652 4.855438 3.506360 28 C 13.002580 11.894537 11.009375 5.056437 2.591693 29 C 12.161920 10.889830 10.103832 4.214261 3.508034 30 C 10.792636 9.567363 8.752557 2.829886 4.828951 31 C 14.407083 13.246944 12.392111 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574546 13.992127 34 H 4.291800 4.220688 3.696657 5.770239 13.117493 35 H 6.712226 5.591919 6.049152 7.761966 14.317242 36 H 6.271096 4.752630 4.175314 2.554845 9.726227 37 H 9.156259 8.851451 7.640344 3.340646 7.706741 38 H 11.113748 10.541390 9.410491 4.073098 5.627620 39 H 13.385474 12.611207 11.562163 5.818471 3.488823 40 H 12.663995 11.238451 10.557996 4.853345 3.490832 41 H 10.203414 8.824248 8.115153 2.468837 5.647671 42 H 4.204827 2.496775 2.051474 4.772339 11.978533 43 H 3.976989 3.229433 2.076833 4.559677 11.819925 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560184 1.561687 0.000000 16 C 4.344724 3.973136 3.596001 2.563682 1.398170 17 C 4.845635 4.977199 4.736251 3.832180 2.395859 18 C 5.237753 5.729100 5.113543 4.359839 2.798179 19 C 5.075360 5.575572 4.446806 3.866745 2.434741 20 C 4.529483 4.650662 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423970 22 C 6.825364 5.510705 3.564634 2.565756 3.608859 23 C 8.804516 7.156614 5.616309 4.720524 5.829729 24 C 9.012896 7.592365 5.670566 4.786021 5.750348 25 C 10.377930 9.017950 6.991406 6.156783 7.027240 26 C 11.482015 9.981377 8.108492 7.287301 8.231219 27 C 12.749633 11.305193 9.345262 8.548281 9.428759 28 C 13.017848 11.747970 9.605646 8.834280 9.585281 29 C 12.061895 10.948843 8.689730 7.934469 8.579960 30 C 10.717959 9.578860 7.348139 6.561051 7.249258 31 C 14.392292 13.156255 10.978673 10.229295 10.939756 32 H 1.081783 3.132121 4.452899 5.275256 4.931267 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495390 3.750670 3.837866 2.795669 2.181849 35 H 6.026686 6.687193 6.189190 5.445186 3.883816 36 H 5.947936 5.246376 2.895132 2.195067 2.666980 37 H 9.627933 7.871396 6.526562 5.665854 6.792146 38 H 11.451978 9.813920 8.151134 7.331648 8.366260 39 H 13.615025 12.087521 10.224981 9.434119 10.358055 40 H 12.455936 11.492472 9.144170 8.431193 8.955900 41 H 10.017085 9.040661 6.715349 5.953410 6.518800 42 H 3.744260 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541181 4.669928 4.969505 4.268212 2.992807 22 C 4.481029 5.646662 6.066895 5.478808 4.284272 23 C 6.414606 7.601872 8.201534 7.777118 6.647635 24 C 6.526738 7.604434 7.972057 7.378914 6.293453 25 C 7.832303 8.819820 9.068322 8.414721 7.409747 26 C 8.944821 9.967999 10.311460 9.730009 8.716870 27 C 10.171527 11.131136 11.384034 10.758457 9.803429 28 C 10.415755 11.274363 11.356352 10.634829 9.762442 29 C 9.484565 10.279696 10.246061 9.450742 8.620333 30 C 8.159917 9.012821 9.046589 8.269316 7.368930 31 C 11.775593 12.585852 12.607000 11.865895 11.047033 32 H 5.000534 5.241935 5.486756 5.394264 5.087045 33 H 4.300710 5.449006 6.348564 6.246557 5.236244 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941955 4.849473 4.837426 3.896305 2.686477 37 H 7.271919 8.465361 9.144286 8.791241 7.676328 38 H 8.983103 10.074683 10.556788 10.065823 9.009068 39 H 11.048362 12.031676 12.345752 11.764326 10.798270 40 H 9.906727 10.604596 10.430582 9.569040 8.830631 41 H 7.503161 8.288326 8.207333 7.353799 6.492456 42 H 4.066168 5.018249 5.097707 4.181060 2.926679 43 H 4.459005 5.692815 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971856 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805808 9.843009 10.006241 11.351958 33 H 4.647363 5.272134 6.604463 7.213974 8.658969 34 H 3.873374 4.587908 6.222866 6.566108 7.934731 35 H 6.005538 7.060642 9.142079 8.880141 9.914652 36 H 1.085371 2.089700 4.455489 3.866105 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712819 2.746668 2.167436 39 H 8.153743 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477271 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888624 6.088782 5.900620 7.096791 43 H 2.770975 3.487067 5.207103 5.385789 6.700978 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487691 13.739104 13.958975 12.959255 11.629396 33 H 9.508144 10.859818 11.418615 10.730035 9.361362 34 H 8.930859 10.212494 10.597651 9.780824 8.437125 35 H 11.152566 12.179055 12.099127 10.973407 9.829068 36 H 6.252523 7.325336 7.314221 6.223265 4.923503 37 H 2.884886 4.218203 5.267038 5.308206 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300935 9.451917 9.560803 8.541507 7.253608 43 H 7.710286 8.960961 9.317992 8.508398 7.182893 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837318 4.164441 0.000000 34 H 11.983920 5.223570 3.852246 0.000000 35 H 13.306110 6.127092 7.329625 4.260524 0.000000 36 H 8.631921 6.781917 5.425934 4.510728 5.821335 37 H 6.598484 10.682006 7.213111 6.970185 10.069007 38 H 4.576445 12.487370 9.237075 8.839041 11.425646 39 H 2.672267 14.623667 11.576076 11.020379 13.141217 40 H 2.674152 13.303216 11.360608 10.303517 11.100495 41 H 4.593662 10.882725 8.935296 7.895434 8.977391 42 H 10.884608 4.586778 3.829323 4.541476 6.136483 43 H 10.692828 5.131888 2.758351 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607801 2.211024 0.000000 39 H 8.326333 4.659042 2.450595 0.000000 40 H 6.547820 6.333925 4.960889 4.306018 0.000000 41 H 4.114848 4.805125 4.303109 4.959284 2.478254 42 H 2.668560 7.062697 8.474494 10.385525 8.879449 43 H 3.314975 6.034984 7.673086 9.783391 9.040133 41 42 43 41 H 0.000000 42 H 6.513350 0.000000 43 H 6.670112 1.782829 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): 0.3167415 0.0585091 0.0553886 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 2805.6459167323 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2381 1525. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000223 0.000000083 0.000000183 2 9 -0.000001534 -0.000000486 0.000000717 3 9 -0.000000581 -0.000000189 -0.000000464 4 8 -0.000000508 -0.000000167 0.000000001 5 1 -0.000000559 -0.000000166 0.000000281 6 7 -0.000001533 -0.000000508 -0.000000705 7 7 -0.000001191 -0.000000390 -0.000000814 8 7 -0.000001020 -0.000000327 -0.000000715 9 7 0.000000510 0.000000147 0.000000097 10 7 0.000002549 0.000000827 0.000000491 11 6 -0.000001544 -0.000000501 -0.000000813 12 6 -0.000001049 -0.000000377 -0.000000599 13 6 -0.000000578 -0.000000194 -0.000000613 14 6 -0.000000561 -0.000000174 -0.000000181 15 6 -0.000000758 -0.000000255 0.000000003 16 6 -0.000001046 -0.000000334 0.000000278 17 6 -0.000001289 -0.000000400 0.000000455 18 6 -0.000001304 -0.000000468 0.000000283 19 6 -0.000001036 -0.000000282 0.000000026 20 6 -0.000000799 -0.000000280 -0.000000113 21 6 -0.000000122 -0.000000063 -0.000000097 22 6 0.000000217 0.000000088 -0.000000016 23 6 0.000000657 0.000000218 0.000000319 24 6 0.000000779 0.000000284 0.000000195 25 6 0.000001185 0.000000369 0.000000272 26 6 0.000001469 0.000000488 0.000000412 27 6 0.000001834 0.000000607 0.000000453 28 6 0.000001885 0.000000620 0.000000373 29 6 0.000001575 0.000000502 0.000000260 30 6 0.000001229 0.000000399 0.000000198 31 6 0.000002245 0.000000740 0.000000458 32 1 -0.000001805 -0.000000595 -0.000000928 33 1 -0.000000969 -0.000000318 -0.000000523 34 1 -0.000001047 -0.000000340 0.000000389 35 1 -0.000001476 -0.000000461 0.000000466 36 1 -0.000000086 -0.000000044 -0.000000236 37 1 0.000000849 0.000000287 0.000000429 38 1 0.000001436 0.000000460 0.000000465 39 1 0.000002051 0.000000667 0.000000586 40 1 0.000001634 0.000000532 0.000000189 41 1 0.000001002 0.000000327 0.000000082 42 1 -0.000000542 -0.000000183 -0.000000796 43 1 -0.000000391 -0.000000143 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002549 RMS 0.000000793 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 0.000000015 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 25 86 DE= 5.91D-12 DEPred=-1.79D-12 R=-3.30D+00 Trust test=-3.30D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00070 0.00240 0.00376 0.00519 0.00687 Eigenvalues --- 0.01147 0.01504 0.01556 0.01717 0.01798 Eigenvalues --- 0.01804 0.01845 0.01949 0.02073 0.02079 Eigenvalues --- 0.02094 0.02126 0.02139 0.02146 0.02181 Eigenvalues --- 0.02183 0.02190 0.02211 0.02219 0.02264 Eigenvalues --- 0.02384 0.02424 0.02474 0.02490 0.02508 Eigenvalues --- 0.02547 0.03744 0.04812 0.05002 0.05505 Eigenvalues --- 0.05733 0.06317 0.06676 0.07089 0.07390 Eigenvalues --- 0.07765 0.08491 0.09323 0.11261 0.12789 Eigenvalues --- 0.14996 0.15717 0.15749 0.15899 0.15998 Eigenvalues --- 0.16000 0.16003 0.16013 0.16053 0.16157 Eigenvalues --- 0.16211 0.16293 0.18926 0.21710 0.22072 Eigenvalues --- 0.22683 0.22995 0.23272 0.23723 0.23819 Eigenvalues --- 0.23897 0.24094 0.24268 0.24842 0.24966 Eigenvalues --- 0.25116 0.25251 0.25851 0.26129 0.26285 Eigenvalues --- 0.27646 0.28432 0.32106 0.33432 0.34300 Eigenvalues --- 0.34490 0.34791 0.34983 0.35241 0.35343 Eigenvalues --- 0.35365 0.35379 0.35451 0.35551 0.35830 Eigenvalues --- 0.35898 0.35990 0.36396 0.36955 0.40074 Eigenvalues --- 0.40686 0.40835 0.41340 0.42091 0.42540 Eigenvalues --- 0.43341 0.44298 0.44905 0.45728 0.45980 Eigenvalues --- 0.46692 0.46785 0.46987 0.47914 0.48884 Eigenvalues --- 0.49598 0.50773 0.51887 0.52476 0.52645 Eigenvalues --- 0.53751 0.54130 0.54515 0.55792 0.57296 Eigenvalues --- 0.60023 0.65826 1.26681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-5.02152537D-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= 6.95122475D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00001 0.00001 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00001 -0.00001 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00001 -0.00001 -2.86444 D6 -0.76029 -0.00000 0.00000 -0.00001 -0.00001 -0.76031 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 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0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00001 0.00001 -3.08020 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01490 D33 -3.04483 0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92507 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16569 -0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 -0.00001 -0.00001 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00001 -0.00001 2.00500 D42 -1.08076 0.00000 0.00000 -0.00001 -0.00001 -1.08077 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00001 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0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05060 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06273 -0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00001 -0.00001 0.08283 D72 -3.11796 -0.00000 0.00000 -0.00001 -0.00001 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00001 -0.00001 0.01649 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 0.00001 0.00001 -3.13204 D78 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00019 D79 -3.09282 0.00000 0.00000 0.00007 0.00007 -3.09275 D80 0.04958 0.00000 0.00000 0.00007 0.00007 0.04965 D81 0.05906 0.00000 0.00000 0.00007 0.00007 0.05913 D82 -3.08172 0.00000 0.00000 0.00007 0.00007 -3.08166 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-8.272414D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200610 5.357084 7.722675 2 9 0 -0.350302 7.417693 1.470710 3 9 0 2.953030 10.149582 4.813957 4 8 0 2.730487 5.925541 5.047782 5 1 0 1.785835 5.732443 4.980414 6 7 0 5.157766 6.088603 1.631146 7 7 0 4.905922 8.150326 2.525117 8 7 0 4.746075 7.199303 3.470561 9 7 0 1.883064 7.727622 8.746274 10 7 0 -0.105837 9.147180 15.942177 11 6 0 5.151240 7.434016 1.443949 12 6 0 4.894551 5.980217 2.920195 13 6 0 4.414720 7.548946 4.828001 14 6 0 2.915036 7.317001 5.135229 15 6 0 2.014594 8.094486 4.123505 16 6 0 1.193863 7.391068 3.236667 17 6 0 0.433619 8.105374 2.323356 18 6 0 0.416657 9.500936 2.307382 19 6 0 1.256370 10.198362 3.160820 20 6 0 2.045562 9.486279 4.024497 21 6 0 2.563408 7.842093 6.471006 22 6 0 2.206525 7.121621 7.593468 23 6 0 1.769009 5.504594 9.340599 24 6 0 1.643021 6.851169 9.725541 25 6 0 1.270526 7.320971 11.068318 26 6 0 1.069502 6.427818 12.128658 27 6 0 0.715437 6.893325 13.384794 28 6 0 0.558112 8.269100 13.595899 29 6 0 0.758837 9.171599 12.542465 30 6 0 1.112149 8.695742 11.291211 31 6 0 0.192003 8.753351 14.890254 32 1 0 5.338825 7.900864 0.486285 33 1 0 4.803935 5.067553 3.491084 34 1 0 1.168698 6.308322 3.199093 35 1 0 -0.299728 9.996185 1.651364 36 1 0 2.577559 8.920127 6.596194 37 1 0 1.618260 4.621560 9.947179 38 1 0 1.190795 5.359531 11.987107 39 1 0 0.561533 6.197749 14.202247 40 1 0 0.636654 10.236127 12.709715 41 1 0 1.268809 9.385402 10.469537 42 1 0 4.668670 8.597130 4.970105 43 1 0 4.999599 6.932004 5.514457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059769 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785493 4.951083 4.236357 0.000000 5 H 2.798737 4.440853 4.571780 0.966537 0.000000 6 N 6.810772 5.668424 5.610944 4.194242 4.765958 7 N 6.491188 5.410769 3.612423 4.005748 4.648611 8 N 5.287121 5.479066 3.704575 2.858792 3.632404 9 N 2.601546 7.616943 4.740658 4.200532 4.262851 10 N 9.340489 14.576496 11.584419 11.709464 11.636112 11 C 7.241704 5.501632 4.854213 4.595993 5.169902 12 C 5.541609 5.628129 4.973876 3.035257 3.737647 13 C 4.252726 5.830443 2.983294 2.349550 3.199054 14 C 3.323636 4.909305 2.850995 1.406366 1.951894 15 C 4.525704 3.617749 2.362372 2.463963 2.523068 16 C 5.027414 2.346010 3.632067 2.790899 2.478330 17 C 6.310943 1.347013 4.090148 4.177293 3.810413 18 C 7.048361 2.372372 3.624479 5.064292 4.818847 19 C 6.718638 3.629048 2.369366 4.898025 4.851360 20 C 5.545341 4.067069 1.373577 3.767637 3.882335 21 C 2.805988 5.802826 2.867425 2.393043 2.697612 22 C 1.769271 6.641777 4.177500 2.861060 2.989122 23 C 1.680986 8.371773 6.593050 4.419267 4.366167 24 C 2.560208 8.510965 6.059646 4.890890 4.877313 25 C 3.989390 9.733988 7.067453 6.350242 6.312808 26 C 4.673174 10.797572 8.420455 7.290402 7.217623 27 C 6.051889 11.973144 9.437653 8.631501 8.551433 28 C 6.758136 12.188943 9.294857 9.125886 9.064686 29 C 6.313446 11.264552 8.093254 8.402058 8.370612 30 C 5.006579 10.010716 6.888928 7.019505 7.004367 31 C 8.181889 13.496749 10.540612 10.550577 10.481942 32 H 8.287614 5.793852 5.429318 5.613606 6.125600 33 H 4.976695 6.014252 5.568021 2.731050 3.430613 34 H 4.736295 2.554481 4.532869 2.450175 1.971192 35 H 8.039513 2.585308 4.539378 6.106390 5.797555 36 H 3.755839 6.090999 2.197478 3.374687 3.660451 37 H 2.414237 9.140248 7.660979 5.190521 5.092239 38 H 4.382364 10.826155 8.803644 7.130586 7.041796 39 H 6.736329 12.822314 10.463089 9.411838 9.314378 40 H 7.149935 11.628967 8.228978 9.037173 9.019195 41 H 4.963955 9.352663 5.950308 6.595648 6.613767 42 H 4.915879 6.231125 2.319032 3.301511 4.064146 43 H 3.897556 6.723781 3.877107 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002193 6.929585 6.025704 0.000000 10 N 15.552042 14.357191 13.523183 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005694 15.516778 12 C 1.320104 2.205808 1.345778 6.787170 14.304040 13 C 3.592297 2.430270 1.440379 4.668412 12.104326 14 C 4.337902 3.386849 2.477434 3.777992 11.369492 15 C 4.484969 3.304200 2.947657 4.639168 12.053439 16 C 4.470641 3.855147 3.565065 5.562736 12.891979 17 C 5.183058 4.477078 4.553496 6.595261 13.669259 18 C 5.880427 4.693086 5.039282 6.837714 13.649387 19 C 5.869489 4.232942 4.611761 6.139593 12.896654 20 C 5.192123 3.494935 3.581882 5.041275 12.115056 21 C 5.764517 4.599176 3.765619 2.377565 9.926288 22 C 6.732475 5.833795 4.842904 1.341949 8.896676 23 C 8.441588 7.955559 6.796493 2.303928 7.769447 24 C 8.857435 8.011269 6.991060 1.335947 6.853957 25 C 10.280544 9.321492 8.355846 2.435663 5.383671 26 C 11.270613 10.483947 9.437957 3.713744 4.829004 27 C 12.590874 11.707809 10.706619 4.855437 3.506360 28 C 13.002565 11.894527 11.009359 5.056437 2.591693 29 C 12.161920 10.889838 10.103834 4.214264 3.508034 30 C 10.792638 9.567372 8.752561 2.829889 4.828951 31 C 14.407068 13.246935 12.392095 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955429 16.434179 33 H 2.151071 3.232179 2.132633 6.574533 13.992102 34 H 4.291783 4.220672 3.696643 5.770264 13.117535 35 H 6.712216 5.591908 6.049145 7.762004 14.317323 36 H 6.271099 4.752635 4.175318 2.554846 9.726231 37 H 9.156239 8.851435 7.640325 3.340646 7.706734 38 H 11.113700 10.541346 9.410438 4.073094 5.627621 39 H 13.385434 12.611171 11.562119 5.818470 3.488823 40 H 12.664007 11.238472 10.558012 4.853349 3.490832 41 H 10.203432 8.824274 8.115176 2.468842 5.647671 42 H 4.204827 2.496776 2.051474 4.772327 11.978515 43 H 3.976989 3.229433 2.076833 4.559654 11.819891 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317390 3.257583 1.548302 0.000000 15 C 4.177893 3.769913 2.560182 1.561686 0.000000 16 C 4.344711 3.973128 3.595996 2.563681 1.398169 17 C 4.845620 4.977191 4.736246 3.832179 2.395859 18 C 5.237743 5.729096 5.113540 4.359839 2.798180 19 C 5.075359 5.575573 4.446805 3.866744 2.434741 20 C 4.529487 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637787 2.492540 1.477722 2.423976 22 C 6.825359 5.510696 3.564623 2.565755 3.608871 23 C 8.804501 7.156593 5.616289 4.720522 5.829745 24 C 9.012884 7.592348 5.670547 4.786020 5.750366 25 C 10.377919 9.017932 6.991387 6.156782 7.027260 26 C 11.481987 9.981340 8.108453 7.287296 8.231248 27 C 12.749607 11.305158 9.345226 8.548278 9.428789 28 C 13.017838 11.747951 9.605628 8.834281 9.585305 29 C 12.061901 10.948841 8.689732 7.934473 8.579975 30 C 10.717966 9.578860 7.348143 6.561055 7.249271 31 C 14.392283 13.156236 10.978655 10.229297 10.939781 32 H 1.081783 3.132121 4.452899 5.275256 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164457 34 H 4.495371 3.750656 3.837857 2.795667 2.181848 35 H 6.026673 6.687187 6.189186 5.445186 3.883816 36 H 5.947940 5.246379 2.895135 2.195067 2.666983 37 H 9.627917 7.871374 6.526542 5.665853 6.792162 38 H 11.451935 9.813866 8.151076 7.331639 8.366293 39 H 13.614989 12.087475 10.224934 9.434114 10.358090 40 H 12.455954 11.492483 9.144186 8.431201 8.955910 41 H 10.017107 9.040678 6.715375 5.953418 6.518802 42 H 3.744260 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394990 2.720136 2.366862 1.369608 0.000000 21 C 3.541190 4.669938 4.969514 4.268219 2.992811 22 C 4.481049 5.646685 6.066917 5.478824 4.284282 23 C 6.414636 7.601909 8.201570 7.777142 6.647649 24 C 6.526769 7.604474 7.972097 7.378941 6.293468 25 C 7.832340 8.819867 9.068370 8.414756 7.409767 26 C 8.944876 9.968073 10.311533 9.730059 8.716897 27 C 10.171584 11.131212 11.384110 10.758510 9.803458 28 C 10.415796 11.274419 11.356410 10.634872 9.762467 29 C 9.484588 10.279727 10.246095 9.450770 8.620351 30 C 8.159934 9.012844 9.046615 8.269338 7.368944 31 C 11.775636 12.585911 12.607062 11.865941 11.047060 32 H 5.000520 5.241918 5.486745 5.394263 5.087049 33 H 4.300705 5.449001 6.348562 6.246558 5.236247 34 H 1.083690 2.129942 3.399044 3.891216 3.398469 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941961 4.849479 4.837432 3.896309 2.686480 37 H 7.271950 8.465401 9.144324 8.791266 7.676342 38 H 8.983171 10.074773 10.556875 10.065881 9.009097 39 H 11.048429 12.031768 12.345843 11.764388 10.798303 40 H 9.906738 10.604611 10.430601 9.569058 8.830645 41 H 7.503159 8.288322 8.207332 7.353803 6.492462 42 H 4.066162 5.018243 5.097703 4.181058 2.926680 43 H 4.459001 5.692811 6.155331 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726746 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403873 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621181 5.691925 4.221625 32 H 6.597217 7.805804 9.842996 10.006232 11.351949 33 H 4.647361 5.272123 6.604438 7.213953 8.658946 34 H 3.873381 4.587927 6.222897 6.566139 7.934767 35 H 6.005548 7.060668 9.142122 8.880188 9.914711 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943584 38 H 6.202786 4.841563 2.712818 2.746666 2.167436 39 H 8.153739 6.872808 5.057082 4.651609 3.403793 40 H 6.954514 6.191981 5.917818 4.623419 3.405013 41 H 4.477281 3.778332 4.072515 2.667565 2.149516 42 H 2.693495 3.888614 6.088763 5.900602 7.096772 43 H 2.770970 3.487048 5.207070 5.385757 6.700945 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487667 13.739082 13.958968 12.959264 11.629405 33 H 9.508102 10.859777 11.418590 10.730028 9.361358 34 H 8.930915 10.212550 10.597690 9.780845 8.437141 35 H 11.152655 12.179149 12.099200 10.973448 9.829100 36 H 6.252519 7.325334 7.314224 6.223273 4.923511 37 H 2.884884 4.218199 5.267032 5.308198 4.319899 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300892 9.451878 9.560785 8.541513 7.253617 43 H 7.710222 8.960901 9.317958 8.508393 7.182892 31 32 33 34 35 31 C 0.000000 32 H 15.319622 0.000000 33 H 12.837293 4.164441 0.000000 34 H 11.983961 5.223551 3.852235 0.000000 35 H 13.306188 6.127077 7.329622 4.260525 0.000000 36 H 8.631924 6.781922 5.425936 4.510732 5.821342 37 H 6.598476 10.681992 7.213085 6.970217 10.069052 38 H 4.576446 12.487331 9.237015 8.839111 11.425752 39 H 2.672267 14.623636 11.576024 11.020447 13.141329 40 H 2.674152 13.303236 11.360613 10.303525 11.100518 41 H 4.593662 10.882748 8.935309 7.895429 8.977390 42 H 10.884590 4.586778 3.829323 4.541468 6.136479 43 H 10.692795 5.131888 2.758351 4.519479 7.238478 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607791 2.211026 0.000000 39 H 8.326328 4.659039 2.450596 0.000000 40 H 6.547832 6.333917 4.960889 4.306018 0.000000 41 H 4.114863 4.805119 4.303109 4.959284 2.478255 42 H 2.668565 7.062678 8.474432 10.385473 8.879472 43 H 3.314976 6.034951 7.672996 9.783315 9.040147 41 42 43 41 H 0.000000 42 H 6.513385 0.000000 43 H 6.670141 1.782829 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): 0.3167426 0.0585090 0.0553884 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 2805.6454621819 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000070 0.000040 -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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2873. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2901 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2873. Iteration 1 A^-1*A deviation from orthogonality is 5.11D-15 for 2901 231. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 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 0.000000238 0.000000094 0.000000178 2 9 -0.000001532 -0.000000490 0.000000712 3 9 -0.000000607 -0.000000225 -0.000000473 4 8 -0.000000521 -0.000000137 -0.000000013 5 1 -0.000000564 -0.000000184 0.000000262 6 7 -0.000001448 -0.000000450 -0.000000717 7 7 -0.000001242 -0.000000397 -0.000000837 8 7 -0.000000939 -0.000000324 -0.000000702 9 7 0.000000536 0.000000198 0.000000019 10 7 0.000002547 0.000000829 0.000000491 11 6 -0.000001557 -0.000000541 -0.000000830 12 6 -0.000001181 -0.000000374 -0.000000614 13 6 -0.000000621 -0.000000197 -0.000000614 14 6 -0.000000439 -0.000000214 -0.000000195 15 6 -0.000000786 -0.000000241 0.000000041 16 6 -0.000001027 -0.000000348 0.000000304 17 6 -0.000001273 -0.000000393 0.000000442 18 6 -0.000001257 -0.000000369 0.000000357 19 6 -0.000001073 -0.000000409 -0.000000008 20 6 -0.000000781 -0.000000208 -0.000000143 21 6 -0.000000113 0.000000018 -0.000000225 22 6 0.000000131 -0.000000001 0.000000090 23 6 0.000000710 0.000000204 0.000000270 24 6 0.000000811 0.000000245 0.000000277 25 6 0.000001144 0.000000414 0.000000253 26 6 0.000001450 0.000000475 0.000000439 27 6 0.000001796 0.000000615 0.000000480 28 6 0.000001885 0.000000606 0.000000404 29 6 0.000001605 0.000000502 0.000000276 30 6 0.000001240 0.000000399 0.000000190 31 6 0.000002252 0.000000722 0.000000428 32 1 -0.000001807 -0.000000596 -0.000000916 33 1 -0.000000973 -0.000000327 -0.000000510 34 1 -0.000001060 -0.000000335 0.000000387 35 1 -0.000001476 -0.000000473 0.000000487 36 1 -0.000000072 -0.000000020 -0.000000224 37 1 0.000000827 0.000000255 0.000000415 38 1 0.000001394 0.000000470 0.000000496 39 1 0.000002041 0.000000668 0.000000569 40 1 0.000001649 0.000000534 0.000000186 41 1 0.000001017 0.000000330 0.000000093 42 1 -0.000000540 -0.000000182 -0.000000799 43 1 -0.000000384 -0.000000140 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002547 RMS 0.000000792 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 0.000000025 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 25 87 DE= 5.96D-11 DEPred=-8.27D-12 R=-7.20D+00 Trust test=-7.20D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00073 0.00263 0.00369 0.00516 0.00676 Eigenvalues --- 0.01149 0.01509 0.01557 0.01717 0.01799 Eigenvalues --- 0.01807 0.01845 0.01955 0.02073 0.02080 Eigenvalues --- 0.02099 0.02125 0.02139 0.02146 0.02181 Eigenvalues --- 0.02184 0.02190 0.02211 0.02219 0.02268 Eigenvalues --- 0.02388 0.02424 0.02475 0.02493 0.02508 Eigenvalues --- 0.02555 0.03752 0.04816 0.05000 0.05492 Eigenvalues --- 0.05620 0.06319 0.06673 0.07095 0.07386 Eigenvalues --- 0.07761 0.08491 0.09318 0.11247 0.12769 Eigenvalues --- 0.14932 0.15709 0.15747 0.15894 0.15995 Eigenvalues --- 0.16000 0.16003 0.16012 0.16054 0.16154 Eigenvalues --- 0.16208 0.16290 0.18915 0.21732 0.22072 Eigenvalues --- 0.22664 0.22993 0.23262 0.23726 0.23810 Eigenvalues --- 0.23894 0.24097 0.24267 0.24841 0.24964 Eigenvalues --- 0.25114 0.25254 0.25849 0.26171 0.26285 Eigenvalues --- 0.27651 0.28423 0.32106 0.33398 0.34296 Eigenvalues --- 0.34485 0.34782 0.34983 0.35239 0.35343 Eigenvalues --- 0.35364 0.35377 0.35452 0.35552 0.35829 Eigenvalues --- 0.35898 0.35988 0.36386 0.36954 0.40053 Eigenvalues --- 0.40722 0.40805 0.41348 0.42100 0.42543 Eigenvalues --- 0.43338 0.44250 0.44923 0.45725 0.45973 Eigenvalues --- 0.46692 0.46789 0.46986 0.47935 0.48844 Eigenvalues --- 0.49606 0.50733 0.51923 0.52468 0.52654 Eigenvalues --- 0.53742 0.54119 0.54512 0.55785 0.57293 Eigenvalues --- 0.60018 0.65807 1.26658 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.25800232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40849 0.59151 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 -0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 -0.00000 0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 -0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 -0.00000 0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 -0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 -0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 -0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 -0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 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0.00000 0.07048 D59 3.13790 0.00000 -0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 -0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 -0.00000 0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 -0.00000 -0.00000 -0.00000 -3.13903 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 -0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 -0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 -0.00000 -0.00000 -0.00000 -0.00000 -0.04073 D71 0.08283 -0.00000 0.00001 0.00000 0.00001 0.08284 D72 -3.11797 0.00000 0.00001 0.00000 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00361 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13931 D98 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 -0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.153766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200630 5.357081 7.722679 2 9 0 -0.350327 7.417673 1.470749 3 9 0 2.953035 10.149579 4.813953 4 8 0 2.730514 5.925538 5.047785 5 1 0 1.785863 5.732433 4.980418 6 7 0 5.157763 6.088618 1.631129 7 7 0 4.905915 8.150338 2.525104 8 7 0 4.746081 7.199313 3.470548 9 7 0 1.883078 7.727619 8.746274 10 7 0 -0.105864 9.147191 15.942162 11 6 0 5.151228 7.434030 1.443933 12 6 0 4.894559 5.980228 2.920180 13 6 0 4.414734 7.548952 4.827991 14 6 0 2.915055 7.316998 5.135231 15 6 0 2.014598 8.094479 4.123516 16 6 0 1.193859 7.391057 3.236688 17 6 0 0.433601 8.105359 2.323385 18 6 0 0.416633 9.500920 2.307410 19 6 0 1.256354 10.198351 3.160837 20 6 0 2.045560 9.486272 4.024506 21 6 0 2.563430 7.842090 6.471009 22 6 0 2.206545 7.121617 7.593470 23 6 0 1.769021 5.504592 9.340600 24 6 0 1.643030 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069448 6.427817 12.128643 27 6 0 0.715377 6.893327 13.384777 28 6 0 0.558099 8.269106 13.595891 29 6 0 0.758877 9.171606 12.542467 30 6 0 1.112195 8.695746 11.291217 31 6 0 0.191982 8.753359 14.890242 32 1 0 5.338803 7.900880 0.486268 33 1 0 4.803953 5.067564 3.491068 34 1 0 1.168696 6.308310 3.199115 35 1 0 -0.299763 9.996166 1.651403 36 1 0 2.577581 8.920123 6.596196 37 1 0 1.618273 4.621558 9.947180 38 1 0 1.190701 5.359526 11.987086 39 1 0 0.561431 6.197749 14.202220 40 1 0 0.636730 10.236137 12.709723 41 1 0 1.268896 9.385408 10.469551 42 1 0 4.668680 8.597138 4.970094 43 1 0 4.999623 6.932013 5.514442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059749 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440847 4.571781 0.966537 0.000000 6 N 6.810783 5.668436 5.610936 4.194242 4.765954 7 N 6.491196 5.410780 3.612414 4.005749 4.648608 8 N 5.287131 5.479074 3.704568 2.858792 3.632401 9 N 2.601545 7.616918 4.740659 4.200533 4.262851 10 N 9.340490 14.576447 11.584416 11.709464 11.636109 11 C 7.241712 5.501645 4.854204 4.595993 5.169898 12 C 5.541621 5.628138 4.973870 3.035257 3.737643 13 C 4.252737 5.830448 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525696 3.617749 2.362372 2.463963 2.523066 16 C 5.027400 2.346010 3.632067 2.790900 2.478325 17 C 6.310926 1.347013 4.090148 4.177293 3.810408 18 C 7.048346 2.372372 3.624479 5.064292 4.818844 19 C 6.718627 3.629048 2.369366 4.898026 4.851359 20 C 5.545335 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802819 2.867426 2.393043 2.697614 22 C 1.769270 6.641759 4.177501 2.861060 2.989122 23 C 1.680987 8.371743 6.593052 4.419268 4.366164 24 C 2.560208 8.510934 6.059648 4.890891 4.877310 25 C 3.989390 9.733950 7.067454 6.350243 6.312805 26 C 4.673176 10.797513 8.420458 7.290404 7.217613 27 C 6.051891 11.973083 9.437654 8.631502 8.551424 28 C 6.758137 12.188898 9.294855 9.125887 9.064683 29 C 6.313447 11.264527 8.093250 8.402058 8.370615 30 C 5.006579 10.010696 6.888924 7.019505 7.004372 31 C 8.181890 13.496701 10.540609 10.550577 10.481940 32 H 8.287622 5.793867 5.429308 5.613607 6.125596 33 H 4.976709 6.014259 5.568016 2.731050 3.430610 34 H 4.736280 2.554480 4.532870 2.450177 1.971184 35 H 8.039494 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197480 3.374687 3.660455 37 H 2.414237 9.140215 7.660981 5.190522 5.092235 38 H 4.382366 10.826084 8.803651 7.130589 7.041781 39 H 6.736331 12.822242 10.463092 9.411839 9.314365 40 H 7.149936 11.628954 8.228970 9.037173 9.019203 41 H 4.963955 9.352663 5.950300 6.595649 6.613778 42 H 4.915888 6.231130 2.319028 3.301511 4.064145 43 H 3.897574 6.723785 3.877104 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002199 6.929588 6.025710 0.000000 10 N 15.552052 14.357197 13.523194 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516784 12 C 1.320105 2.205808 1.345778 6.787177 14.304053 13 C 3.592297 2.430270 1.440379 4.668421 12.104337 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639158 12.053422 16 C 4.470649 3.855154 3.565071 5.562719 12.891949 17 C 5.183066 4.477086 4.553502 6.595239 13.669218 18 C 5.880432 4.693092 5.039286 6.837692 13.649344 19 C 5.869490 4.232943 4.611761 6.139577 12.896622 20 C 5.192120 3.494933 3.581880 5.041266 12.115038 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732480 5.833798 4.842909 1.341949 8.896676 23 C 8.441600 7.955568 6.796505 2.303928 7.769449 24 C 8.857445 8.011277 6.991071 1.335947 6.853958 25 C 10.280554 9.321499 8.355857 2.435663 5.383671 26 C 11.270634 10.483965 9.437979 3.713745 4.829004 27 C 12.590893 11.707826 10.706640 4.855438 3.506360 28 C 13.002575 11.894534 11.009370 5.056437 2.591693 29 C 12.161921 10.889834 10.103834 4.214262 3.508034 30 C 10.792638 9.567367 8.752560 2.829887 4.828951 31 C 14.407078 13.246941 12.392106 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574542 13.992119 34 H 4.291794 4.220682 3.696653 5.770247 13.117507 35 H 6.712223 5.591915 6.049150 7.761978 14.317268 36 H 6.271097 4.752631 4.175316 2.554845 9.726228 37 H 9.156252 8.851445 7.640338 3.340646 7.706738 38 H 11.113730 10.541373 9.410471 4.073096 5.627620 39 H 13.385459 12.611193 11.562146 5.818471 3.488823 40 H 12.664001 11.238460 10.558003 4.853346 3.490832 41 H 10.203422 8.824259 8.115163 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772334 11.978527 43 H 3.976989 3.229433 2.076833 4.559669 11.819914 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548301 0.000000 15 C 4.177895 3.769914 2.560183 1.561687 0.000000 16 C 4.344719 3.973134 3.595999 2.563682 1.398170 17 C 4.845629 4.977197 4.736249 3.832180 2.395859 18 C 5.237749 5.729099 5.113543 4.359839 2.798179 19 C 5.075359 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825362 5.510702 3.564631 2.565755 3.608863 23 C 8.804511 7.156607 5.616302 4.720524 5.829734 24 C 9.012892 7.592359 5.670559 4.786020 5.750354 25 C 10.377926 9.017944 6.991399 6.156783 7.027246 26 C 11.482005 9.981363 8.108478 7.287299 8.231230 27 C 12.749623 11.305181 9.345249 8.548280 9.428770 28 C 13.017844 11.747964 9.605640 8.834280 9.585289 29 C 12.061898 10.948844 8.689732 7.934470 8.579964 30 C 10.717962 9.578861 7.348142 6.561052 7.249262 31 C 14.392289 13.156249 10.978667 10.229296 10.939764 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495383 3.750666 3.837863 2.795669 2.181849 35 H 6.026682 6.687192 6.189189 5.445186 3.883816 36 H 5.947937 5.246377 2.895132 2.195067 2.666981 37 H 9.627927 7.871389 6.526556 5.665853 6.792151 38 H 11.451961 9.813900 8.151112 7.331645 8.366272 39 H 13.615011 12.087504 10.224963 9.434117 10.358068 40 H 12.455944 11.492478 9.144178 8.431196 8.955902 41 H 10.017094 9.040669 6.715361 5.953413 6.518799 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541184 4.669932 4.969508 4.268214 2.992808 22 C 4.481036 5.646669 6.066902 5.478813 4.284275 23 C 6.414616 7.601884 8.201546 7.777126 6.647640 24 C 6.526748 7.604447 7.972070 7.378923 6.293458 25 C 7.832315 8.819835 9.068338 8.414733 7.409754 26 C 8.944841 9.968026 10.311486 9.730026 8.716879 27 C 10.171548 11.131163 11.384061 10.758475 9.803439 28 C 10.415768 11.274382 11.356371 10.634843 9.762451 29 C 9.484571 10.279704 10.246071 9.450750 8.620338 30 C 8.159921 9.012827 9.046595 8.269322 7.368934 31 C 11.775608 12.585872 12.607020 11.865910 11.047042 32 H 5.000529 5.241928 5.486751 5.394263 5.087046 33 H 4.300710 5.449005 6.348564 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849475 4.837428 3.896306 2.686478 37 H 7.271929 8.465374 9.144298 8.791249 7.676333 38 H 8.983128 10.074716 10.556820 10.065844 9.009079 39 H 11.048386 12.031710 12.345785 11.764348 10.798282 40 H 9.906728 10.604598 10.430585 9.569044 8.830635 41 H 7.503158 8.288321 8.207328 7.353798 6.492457 42 H 4.066166 5.018247 5.097706 4.181059 2.926680 43 H 4.459004 5.692814 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726748 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548943 4.971854 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805806 9.843004 10.006238 11.351955 33 H 4.647363 5.272131 6.604455 7.213967 8.658961 34 H 3.873377 4.587914 6.222876 6.566119 7.934743 35 H 6.005541 7.060650 9.142093 8.880156 9.914672 36 H 1.085371 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202791 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872810 5.057083 4.651610 3.403793 40 H 6.954509 6.191978 5.917820 4.623419 3.405013 41 H 4.477275 3.778329 4.072516 2.667565 2.149516 42 H 2.693496 3.888621 6.088776 5.900614 7.096784 43 H 2.770973 3.487061 5.207092 5.385778 6.700967 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487682 13.739096 13.958972 12.959259 11.629399 33 H 9.508129 10.859803 11.418607 10.730034 9.361362 34 H 8.930879 10.212514 10.597664 9.780830 8.437129 35 H 11.152597 12.179088 12.099151 10.973418 9.829076 36 H 6.252521 7.325335 7.314222 6.223268 4.923507 37 H 2.884885 4.218202 5.267036 5.308203 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300919 9.451903 9.560797 8.541511 7.253613 43 H 7.710263 8.960939 9.317981 8.508398 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837310 4.164441 0.000000 34 H 11.983934 5.223563 3.852243 0.000000 35 H 13.306136 6.127086 7.329626 4.260525 0.000000 36 H 8.631922 6.781919 5.425935 4.510730 5.821337 37 H 6.598481 10.682001 7.213103 6.970196 10.069022 38 H 4.576446 12.487355 9.237053 8.839067 11.425685 39 H 2.672267 14.623655 11.576057 11.020405 13.141258 40 H 2.674152 13.303224 11.360612 10.303518 11.100498 41 H 4.593662 10.882734 8.935302 7.895429 8.977386 42 H 10.884602 4.586778 3.829323 4.541474 6.136482 43 H 10.692817 5.131888 2.758351 4.519484 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607797 2.211025 0.000000 39 H 8.326331 4.659041 2.450596 0.000000 40 H 6.547825 6.333922 4.960889 4.306018 0.000000 41 H 4.114854 4.805122 4.303109 4.959284 2.478255 42 H 2.668561 7.062691 8.474470 10.385505 8.879459 43 H 3.314975 6.034973 7.673052 9.783363 9.040141 41 42 43 41 H 0.000000 42 H 6.513365 0.000000 43 H 6.670126 1.782829 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): 0.3167419 0.0585090 0.0553885 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 2805.6457801352 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2164. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2491 1755. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2989 859. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000218 0.000000065 0.000000199 2 9 -0.000001531 -0.000000488 0.000000721 3 9 -0.000000588 -0.000000195 -0.000000454 4 8 -0.000000534 -0.000000176 -0.000000010 5 1 -0.000000541 -0.000000171 0.000000277 6 7 -0.000001487 -0.000000511 -0.000000698 7 7 -0.000001232 -0.000000401 -0.000000827 8 7 -0.000000967 -0.000000332 -0.000000693 9 7 0.000000514 0.000000147 0.000000079 10 7 0.000002548 0.000000829 0.000000501 11 6 -0.000001538 -0.000000490 -0.000000822 12 6 -0.000001130 -0.000000374 -0.000000625 13 6 -0.000000584 -0.000000192 -0.000000621 14 6 -0.000000513 -0.000000173 -0.000000172 15 6 -0.000000784 -0.000000241 -0.000000020 16 6 -0.000001028 -0.000000319 0.000000292 17 6 -0.000001293 -0.000000412 0.000000443 18 6 -0.000001306 -0.000000449 0.000000301 19 6 -0.000001034 -0.000000287 0.000000028 20 6 -0.000000790 -0.000000293 -0.000000128 21 6 -0.000000124 -0.000000048 -0.000000114 22 6 0.000000199 0.000000087 0.000000013 23 6 0.000000674 0.000000233 0.000000305 24 6 0.000000791 0.000000267 0.000000203 25 6 0.000001172 0.000000367 0.000000273 26 6 0.000001474 0.000000484 0.000000401 27 6 0.000001829 0.000000577 0.000000465 28 6 0.000001885 0.000000621 0.000000380 29 6 0.000001584 0.000000526 0.000000242 30 6 0.000001228 0.000000399 0.000000196 31 6 0.000002242 0.000000739 0.000000464 32 1 -0.000001804 -0.000000595 -0.000000925 33 1 -0.000000971 -0.000000314 -0.000000516 34 1 -0.000001048 -0.000000338 0.000000397 35 1 -0.000001469 -0.000000466 0.000000468 36 1 -0.000000085 -0.000000036 -0.000000240 37 1 0.000000847 0.000000283 0.000000418 38 1 0.000001424 0.000000470 0.000000480 39 1 0.000002051 0.000000668 0.000000583 40 1 0.000001635 0.000000531 0.000000188 41 1 0.000001002 0.000000327 0.000000087 42 1 -0.000000541 -0.000000185 -0.000000798 43 1 -0.000000397 -0.000000134 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002548 RMS 0.000000792 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 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 25 88 DE= -3.96D-11 DEPred=-1.15D-11 R= 3.43D+00 Trust test= 3.43D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 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 --- 0.00069 0.00239 0.00378 0.00520 0.00694 Eigenvalues --- 0.01150 0.01505 0.01557 0.01717 0.01798 Eigenvalues --- 0.01802 0.01845 0.01948 0.02072 0.02079 Eigenvalues --- 0.02094 0.02126 0.02139 0.02145 0.02181 Eigenvalues --- 0.02183 0.02190 0.02211 0.02219 0.02264 Eigenvalues --- 0.02385 0.02425 0.02475 0.02492 0.02508 Eigenvalues --- 0.02549 0.03748 0.04811 0.05004 0.05506 Eigenvalues --- 0.05738 0.06326 0.06675 0.07087 0.07391 Eigenvalues --- 0.07760 0.08491 0.09323 0.11275 0.12792 Eigenvalues --- 0.15016 0.15717 0.15749 0.15899 0.15999 Eigenvalues --- 0.16001 0.16003 0.16014 0.16055 0.16161 Eigenvalues --- 0.16214 0.16297 0.18947 0.21704 0.22073 Eigenvalues --- 0.22681 0.22994 0.23272 0.23729 0.23817 Eigenvalues --- 0.23897 0.24100 0.24270 0.24846 0.24965 Eigenvalues --- 0.25117 0.25259 0.25851 0.26164 0.26289 Eigenvalues --- 0.27648 0.28439 0.32100 0.33440 0.34303 Eigenvalues --- 0.34491 0.34794 0.34984 0.35241 0.35343 Eigenvalues --- 0.35365 0.35380 0.35452 0.35553 0.35830 Eigenvalues --- 0.35900 0.35993 0.36401 0.36966 0.40090 Eigenvalues --- 0.40694 0.40853 0.41344 0.42096 0.42543 Eigenvalues --- 0.43342 0.44318 0.44909 0.45730 0.45978 Eigenvalues --- 0.46691 0.46786 0.46996 0.47929 0.48892 Eigenvalues --- 0.49609 0.50789 0.51892 0.52477 0.52662 Eigenvalues --- 0.53767 0.54124 0.54520 0.55790 0.57301 Eigenvalues --- 0.60023 0.65824 1.26681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.66361253D-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: 0.66695 0.33305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 0.00000 3.34344 R2 3.17660 -0.00000 -0.00000 0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49464 -0.00000 -0.00000 0.00000 -0.00000 2.49464 R9 2.55208 0.00000 -0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 -0.00000 0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 -0.00000 0.00000 2.54315 R12 2.72192 0.00000 -0.00000 0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 0.00000 2.53592 R14 2.52457 -0.00000 -0.00000 0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 -0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 0.00000 2.05570 R20 2.06484 -0.00000 -0.00000 0.00000 -0.00000 2.06484 R21 2.95116 0.00000 -0.00000 0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 0.00000 2.79249 R23 2.64216 -0.00000 -0.00000 0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 -0.00000 0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 -0.00000 0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 -0.00000 0.00000 2.61840 R29 2.06044 0.00000 -0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 -0.00000 0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 0.00000 3.13790 D60 -0.05413 0.00000 0.00000 -0.00000 0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 0.00000 0.00000 -0.00000 0.00000 -3.13903 D63 -3.10806 0.00000 -0.00000 0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 -0.00000 0.00000 -0.00000 0.08536 D65 0.08471 -0.00000 -0.00000 0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 -0.00000 0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 -0.00000 0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06273 D70 -0.04073 0.00000 0.00000 -0.00000 0.00000 -0.04073 D71 0.08284 0.00000 -0.00000 0.00000 -0.00000 0.08284 D72 -3.11796 -0.00000 -0.00000 0.00000 -0.00000 -3.11797 D73 -3.06589 0.00000 -0.00000 0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 -0.00000 0.00000 -0.00000 0.01650 D75 0.00320 -0.00000 0.00000 -0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 -0.00000 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D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13931 -0.00000 -0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.121481D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200624 5.357082 7.722678 2 9 0 -0.350321 7.417680 1.470739 3 9 0 2.953035 10.149580 4.813954 4 8 0 2.730507 5.925538 5.047784 5 1 0 1.785855 5.732436 4.980417 6 7 0 5.157763 6.088613 1.631133 7 7 0 4.905917 8.150334 2.525107 8 7 0 4.746079 7.199309 3.470551 9 7 0 1.883075 7.727620 8.746274 10 7 0 -0.105857 9.147188 15.942166 11 6 0 5.151231 7.434025 1.443937 12 6 0 4.894556 5.980224 2.920183 13 6 0 4.414731 7.548950 4.827993 14 6 0 2.915050 7.316999 5.135231 15 6 0 2.014598 8.094481 4.123513 16 6 0 1.193860 7.391061 3.236683 17 6 0 0.433606 8.105364 2.323378 18 6 0 0.416640 9.500926 2.307404 19 6 0 1.256360 10.198355 3.160833 20 6 0 2.045562 9.486274 4.024504 21 6 0 2.563425 7.842090 6.471008 22 6 0 2.206540 7.121618 7.593470 23 6 0 1.769018 5.504592 9.340600 24 6 0 1.643028 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068316 26 6 0 1.069466 6.427818 12.128648 27 6 0 0.715396 6.893326 13.384782 28 6 0 0.558102 8.269105 13.595893 29 6 0 0.758862 9.171604 12.542465 30 6 0 1.112179 8.695744 11.291214 31 6 0 0.191987 8.753357 14.890245 32 1 0 5.338809 7.900875 0.486273 33 1 0 4.803947 5.067560 3.491072 34 1 0 1.168696 6.308314 3.199110 35 1 0 -0.299753 9.996173 1.651393 36 1 0 2.577577 8.920124 6.596196 37 1 0 1.618269 4.621558 9.947179 38 1 0 1.190732 5.359528 11.987094 39 1 0 0.561464 6.197750 14.202229 40 1 0 0.636703 10.236134 12.709719 41 1 0 1.268866 9.385406 10.469546 42 1 0 4.668678 8.597135 4.970097 43 1 0 4.999617 6.932010 5.514445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059754 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440848 4.571781 0.966537 0.000000 6 N 6.810780 5.668433 5.610938 4.194242 4.765955 7 N 6.491194 5.410777 3.612417 4.005749 4.648608 8 N 5.287128 5.479072 3.704570 2.858792 3.632401 9 N 2.601545 7.616924 4.740659 4.200532 4.262851 10 N 9.340490 14.576459 11.584416 11.709464 11.636110 11 C 7.241710 5.501642 4.854206 4.595993 5.169899 12 C 5.541618 5.628135 4.973872 3.035257 3.737644 13 C 4.252734 5.830447 2.983291 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525698 3.617749 2.362372 2.463963 2.523066 16 C 5.027404 2.346010 3.632066 2.790900 2.478326 17 C 6.310931 1.347013 4.090148 4.177293 3.810409 18 C 7.048350 2.372372 3.624479 5.064292 4.818845 19 C 6.718630 3.629048 2.369366 4.898025 4.851359 20 C 5.545337 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802821 2.867426 2.393043 2.697614 22 C 1.769270 6.641764 4.177501 2.861060 2.989122 23 C 1.680987 8.371751 6.593051 4.419268 4.366165 24 C 2.560208 8.510942 6.059647 4.890891 4.877311 25 C 3.989390 9.733960 7.067453 6.350242 6.312806 26 C 4.673175 10.797530 8.420457 7.290403 7.217616 27 C 6.051890 11.973100 9.437653 8.631502 8.551427 28 C 6.758136 12.188909 9.294855 9.125887 9.064684 29 C 6.313447 11.264531 8.093251 8.402058 8.370614 30 C 5.006579 10.010699 6.888925 7.019505 7.004370 31 C 8.181890 13.496713 10.540610 10.550577 10.481940 32 H 8.287620 5.793863 5.429311 5.613607 6.125597 33 H 4.976706 6.014257 5.568017 2.731050 3.430610 34 H 4.736284 2.554481 4.532870 2.450176 1.971186 35 H 8.039499 2.585308 4.539378 6.106390 5.797552 36 H 3.755838 6.090996 2.197479 3.374687 3.660454 37 H 2.414237 9.140223 7.660980 5.190522 5.092236 38 H 4.382366 10.826105 8.803649 7.130589 7.041786 39 H 6.736331 12.822263 10.463091 9.411839 9.314369 40 H 7.149935 11.628954 8.228972 9.037173 9.019200 41 H 4.963955 9.352659 5.950302 6.595648 6.613774 42 H 4.915886 6.231129 2.319029 3.301511 4.064145 43 H 3.897569 6.723784 3.877105 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002197 6.929588 6.025709 0.000000 10 N 15.552049 14.357196 13.523191 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516783 12 C 1.320104 2.205808 1.345778 6.787176 14.304049 13 C 3.592297 2.430270 1.440379 4.668419 12.104334 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484970 3.304202 2.947657 4.639160 12.053426 16 C 4.470647 3.855152 3.565070 5.562723 12.891957 17 C 5.183064 4.477084 4.553501 6.595244 13.669228 18 C 5.880431 4.693090 5.039285 6.837697 13.649354 19 C 5.869490 4.232943 4.611761 6.139581 12.896630 20 C 5.192121 3.494933 3.581880 5.041268 12.115042 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732479 5.833797 4.842908 1.341949 8.896676 23 C 8.441597 7.955566 6.796502 2.303928 7.769449 24 C 8.857443 8.011275 6.991068 1.335947 6.853958 25 C 10.280551 9.321498 8.355854 2.435663 5.383671 26 C 11.270628 10.483960 9.437973 3.713744 4.829004 27 C 12.590888 11.707821 10.706634 4.855437 3.506360 28 C 13.002573 11.894532 11.009367 5.056437 2.591693 29 C 12.161921 10.889836 10.103835 4.214262 3.508034 30 C 10.792639 9.567369 8.752561 2.829888 4.828951 31 C 14.407076 13.246939 12.392103 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434181 33 H 2.151071 3.232179 2.132633 6.574539 13.992115 34 H 4.291791 4.220679 3.696650 5.770252 13.117514 35 H 6.712221 5.591913 6.049149 7.761985 14.317281 36 H 6.271098 4.752632 4.175316 2.554845 9.726229 37 H 9.156249 8.851443 7.640335 3.340646 7.706737 38 H 11.113722 10.541365 9.410461 4.073095 5.627621 39 H 13.385452 12.611187 11.562138 5.818470 3.488823 40 H 12.664003 11.238464 10.558007 4.853347 3.490832 41 H 10.203426 8.824264 8.115168 2.468840 5.647671 42 H 4.204827 2.496776 2.051474 4.772333 11.978524 43 H 3.976989 3.229433 2.076833 4.559665 11.819908 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560183 1.561687 0.000000 16 C 4.344717 3.973132 3.595998 2.563681 1.398169 17 C 4.845627 4.977195 4.736248 3.832179 2.395859 18 C 5.237748 5.729098 5.113542 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866744 2.434741 20 C 4.529485 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423973 22 C 6.825362 5.510700 3.564629 2.565755 3.608864 23 C 8.804509 7.156603 5.616299 4.720523 5.829736 24 C 9.012890 7.592356 5.670556 4.786020 5.750357 25 C 10.377925 9.017941 6.991396 6.156783 7.027250 26 C 11.482000 9.981357 8.108471 7.287298 8.231235 27 C 12.749619 11.305174 9.345242 8.548279 9.428775 28 C 13.017843 11.747961 9.605637 8.834281 9.585293 29 C 12.061899 10.948844 8.689733 7.934471 8.579966 30 C 10.717964 9.578862 7.348143 6.561053 7.249263 31 C 14.392287 13.156246 10.978664 10.229296 10.939768 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495380 3.750663 3.837861 2.795668 2.181849 35 H 6.026680 6.687191 6.189188 5.445186 3.883816 36 H 5.947938 5.246377 2.895133 2.195067 2.666982 37 H 9.627924 7.871385 6.526552 5.665853 6.792154 38 H 11.451954 9.813890 8.151101 7.331643 8.366279 39 H 13.615005 12.087496 10.224955 9.434116 10.358074 40 H 12.455948 11.492480 9.144181 8.431197 8.955903 41 H 10.017098 9.040673 6.715366 5.953415 6.518798 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541185 4.669933 4.969509 4.268215 2.992809 22 C 4.481039 5.646673 6.066905 5.478816 4.284277 23 C 6.414621 7.601891 8.201552 7.777130 6.647642 24 C 6.526754 7.604454 7.972077 7.378927 6.293460 25 C 7.832321 8.819843 9.068346 8.414738 7.409757 26 C 8.944851 9.968039 10.311499 9.730035 8.716884 27 C 10.171557 11.131177 11.384074 10.758485 9.803444 28 C 10.415775 11.274391 11.356381 10.634850 9.762455 29 C 9.484574 10.279708 10.246075 9.450754 8.620341 30 C 8.159923 9.012829 9.046598 8.269324 7.368936 31 C 11.775615 12.585881 12.607030 11.865918 11.047046 32 H 5.000527 5.241926 5.486750 5.394263 5.087047 33 H 4.300708 5.449004 6.348564 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941958 4.849476 4.837429 3.896307 2.686478 37 H 7.271934 8.465381 9.144305 8.791253 7.676335 38 H 8.983141 10.074733 10.556836 10.065855 9.009084 39 H 11.048399 12.031726 12.345802 11.764359 10.798288 40 H 9.906729 10.604598 10.430586 9.569045 8.830636 41 H 7.503155 8.288318 8.207326 7.353796 6.492457 42 H 4.066165 5.018246 5.097705 4.181059 2.926679 43 H 4.459003 5.692813 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621182 5.691925 4.221625 32 H 6.597217 7.805806 9.843002 10.006236 11.351953 33 H 4.647362 5.272129 6.604451 7.213963 8.658957 34 H 3.873378 4.587917 6.222882 6.566124 7.934749 35 H 6.005543 7.060654 9.142101 8.880164 9.914681 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202790 4.841566 2.712819 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954511 6.191979 5.917819 4.623419 3.405013 41 H 4.477277 3.778330 4.072516 2.667565 2.149516 42 H 2.693495 3.888619 6.088772 5.900611 7.096781 43 H 2.770973 3.487058 5.207087 5.385773 6.700961 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487678 13.739092 13.958972 12.959261 11.629401 33 H 9.508121 10.859796 11.418603 10.730033 9.361361 34 H 8.930889 10.212524 10.597671 9.780833 8.437131 35 H 11.152613 12.179105 12.099163 10.973424 9.829080 36 H 6.252521 7.325334 7.314223 6.223269 4.923508 37 H 2.884885 4.218201 5.267035 5.308202 4.319901 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300911 9.451896 9.560795 8.541512 7.253615 43 H 7.710251 8.960929 9.317975 8.508398 7.182896 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837305 4.164441 0.000000 34 H 11.983941 5.223560 3.852241 0.000000 35 H 13.306148 6.127084 7.329624 4.260525 0.000000 36 H 8.631923 6.781920 5.425935 4.510731 5.821338 37 H 6.598480 10.681999 7.213098 6.970201 10.069029 38 H 4.576446 12.487348 9.237042 8.839080 11.425704 39 H 2.672267 14.623649 11.576047 11.020417 13.141278 40 H 2.674152 13.303228 11.360613 10.303518 11.100500 41 H 4.593662 10.882739 8.935305 7.895427 8.977383 42 H 10.884599 4.586778 3.829323 4.541472 6.136481 43 H 10.692812 5.131888 2.758351 4.519483 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607795 2.211026 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547827 6.333921 4.960889 4.306018 0.000000 41 H 4.114857 4.805121 4.303109 4.959284 2.478255 42 H 2.668562 7.062688 8.474459 10.385496 8.879465 43 H 3.314975 6.034967 7.673035 9.783349 9.040145 41 42 43 41 H 0.000000 42 H 6.513373 0.000000 43 H 6.670133 1.782829 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): 0.3167421 0.0585090 0.0553885 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 2805.6457076600 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1988 737. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000206 0.000000073 0.000000259 2 9 -0.000001531 -0.000000490 0.000000720 3 9 -0.000000558 -0.000000167 -0.000000432 4 8 -0.000000526 -0.000000165 -0.000000007 5 1 -0.000000559 -0.000000184 0.000000272 6 7 -0.000001490 -0.000000480 -0.000000727 7 7 -0.000001233 -0.000000432 -0.000000800 8 7 -0.000000974 -0.000000310 -0.000000688 9 7 0.000000517 0.000000112 0.000000080 10 7 0.000002553 0.000000818 0.000000466 11 6 -0.000001535 -0.000000521 -0.000000835 12 6 -0.000001126 -0.000000346 -0.000000609 13 6 -0.000000578 -0.000000205 -0.000000644 14 6 -0.000000500 -0.000000130 -0.000000182 15 6 -0.000000756 -0.000000345 0.000000027 16 6 -0.000001030 -0.000000319 0.000000288 17 6 -0.000001298 -0.000000450 0.000000439 18 6 -0.000001346 -0.000000524 0.000000263 19 6 -0.000001054 -0.000000049 0.000000004 20 6 -0.000000770 -0.000000379 -0.000000104 21 6 -0.000000138 -0.000000059 -0.000000102 22 6 0.000000188 0.000000079 0.000000050 23 6 0.000000687 0.000000236 0.000000247 24 6 0.000000795 0.000000289 0.000000160 25 6 0.000001174 0.000000378 0.000000271 26 6 0.000001468 0.000000489 0.000000388 27 6 0.000001820 0.000000531 0.000000455 28 6 0.000001895 0.000000585 0.000000350 29 6 0.000001608 0.000000556 0.000000194 30 6 0.000001247 0.000000381 0.000000177 31 6 0.000002212 0.000000784 0.000000583 32 1 -0.000001807 -0.000000595 -0.000000921 33 1 -0.000000969 -0.000000327 -0.000000511 34 1 -0.000001049 -0.000000326 0.000000398 35 1 -0.000001471 -0.000000457 0.000000473 36 1 -0.000000083 -0.000000039 -0.000000242 37 1 0.000000851 0.000000302 0.000000408 38 1 0.000001410 0.000000470 0.000000480 39 1 0.000002035 0.000000670 0.000000585 40 1 0.000001644 0.000000546 0.000000201 41 1 0.000001012 0.000000323 0.000000103 42 1 -0.000000543 -0.000000189 -0.000000796 43 1 -0.000000396 -0.000000133 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002553 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000026 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 25 89 DE= -2.09D-11 DEPred=-2.12D-12 R= 9.86D+00 Trust test= 9.86D+00 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 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 --- 0.00071 0.00261 0.00368 0.00516 0.00673 Eigenvalues --- 0.01146 0.01508 0.01557 0.01717 0.01799 Eigenvalues --- 0.01804 0.01845 0.01956 0.02073 0.02080 Eigenvalues --- 0.02100 0.02124 0.02139 0.02146 0.02181 Eigenvalues --- 0.02185 0.02190 0.02211 0.02219 0.02270 Eigenvalues --- 0.02388 0.02425 0.02476 0.02493 0.02508 Eigenvalues --- 0.02555 0.03758 0.04818 0.05005 0.05500 Eigenvalues --- 0.05651 0.06316 0.06671 0.07096 0.07388 Eigenvalues --- 0.07773 0.08491 0.09322 0.11227 0.12774 Eigenvalues --- 0.14952 0.15706 0.15748 0.15892 0.15995 Eigenvalues --- 0.16000 0.16003 0.16014 0.16056 0.16157 Eigenvalues --- 0.16213 0.16297 0.18906 0.21737 0.22073 Eigenvalues --- 0.22675 0.22991 0.23257 0.23720 0.23811 Eigenvalues --- 0.23893 0.24099 0.24268 0.24836 0.24965 Eigenvalues --- 0.25114 0.25261 0.25851 0.26178 0.26297 Eigenvalues --- 0.27649 0.28430 0.32101 0.33417 0.34288 Eigenvalues --- 0.34470 0.34785 0.34983 0.35240 0.35344 Eigenvalues --- 0.35366 0.35379 0.35451 0.35552 0.35827 Eigenvalues --- 0.35900 0.35991 0.36392 0.36941 0.40074 Eigenvalues --- 0.40719 0.40882 0.41327 0.42102 0.42541 Eigenvalues --- 0.43330 0.44264 0.44867 0.45716 0.45979 Eigenvalues --- 0.46689 0.46790 0.46990 0.47943 0.48884 Eigenvalues --- 0.49625 0.50720 0.51951 0.52471 0.52668 Eigenvalues --- 0.53764 0.54121 0.54513 0.55808 0.57303 Eigenvalues --- 0.60021 0.65835 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-6.91090425D-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= 7.10501207D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 -0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 -0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93545 A26 1.84575 -0.00000 0.00000 -0.00000 -0.00000 1.84575 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 0.00000 0.00000 0.00000 0.00000 2.08158 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06680 A40 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15368 A43 2.22806 0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 -0.00000 0.00000 0.00000 0.00000 2.23402 A52 1.99488 0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 -0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 -0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08080 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 0.00000 0.00000 0.00001 0.00001 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76029 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 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-3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00001 0.00001 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01650 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 -0.00001 -0.00001 -3.13205 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D79 -3.09278 -0.00000 0.00000 -0.00006 -0.00006 -3.09284 D80 0.04962 -0.00000 0.00000 -0.00006 -0.00006 0.04956 D81 0.05911 -0.00000 0.00000 -0.00006 -0.00006 0.05905 D82 -3.08168 -0.00000 0.00000 -0.00006 -0.00006 -3.08174 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13515 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-6.047079D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200650 5.357080 7.722683 2 9 0 -0.350346 7.417652 1.470778 3 9 0 2.953032 10.149577 4.813950 4 8 0 2.730536 5.925535 5.047788 5 1 0 1.785887 5.732424 4.980422 6 7 0 5.157763 6.088631 1.631117 7 7 0 4.905909 8.150350 2.525094 8 7 0 4.746085 7.199324 3.470538 9 7 0 1.883088 7.727618 8.746275 10 7 0 -0.105884 9.147198 15.942152 11 6 0 5.151221 7.434044 1.443921 12 6 0 4.894565 5.980240 2.920168 13 6 0 4.414744 7.548961 4.827983 14 6 0 2.915069 7.316997 5.135232 15 6 0 2.014600 8.094472 4.123523 16 6 0 1.193856 7.391044 3.236704 17 6 0 0.433587 8.105342 2.323407 18 6 0 0.416612 9.500903 2.307430 19 6 0 1.256338 10.198340 3.160848 20 6 0 2.045554 9.486265 4.024511 21 6 0 2.563445 7.842088 6.471010 22 6 0 2.206561 7.121616 7.593472 23 6 0 1.769034 5.504591 9.340602 24 6 0 1.643037 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068312 26 6 0 1.069395 6.427815 12.128629 27 6 0 0.715317 6.893326 13.384760 28 6 0 0.558089 8.269110 13.595884 29 6 0 0.758921 9.171612 12.542473 30 6 0 1.112244 8.695750 11.291224 31 6 0 0.191966 8.753365 14.890233 32 1 0 5.338789 7.900895 0.486256 33 1 0 4.803966 5.067575 3.491057 34 1 0 1.168697 6.308298 3.199133 35 1 0 -0.299793 9.996145 1.651429 36 1 0 2.577594 8.920122 6.596198 37 1 0 1.618290 4.621556 9.947182 38 1 0 1.190605 5.359521 11.987064 39 1 0 0.561328 6.197747 14.202194 40 1 0 0.636812 10.236146 12.709737 41 1 0 1.268986 9.385414 10.469568 42 1 0 4.668684 8.597149 4.970084 43 1 0 4.999641 6.932026 5.514431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059734 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236356 0.000000 5 H 2.798733 4.440842 4.571781 0.966537 0.000000 6 N 6.810790 5.668445 5.610931 4.194242 4.765949 7 N 6.491203 5.410790 3.612409 4.005750 4.648606 8 N 5.287138 5.479080 3.704563 2.858791 3.632398 9 N 2.601545 7.616899 4.740659 4.200533 4.262851 10 N 9.340491 14.576411 11.584413 11.709465 11.636108 11 C 7.241719 5.501657 4.854199 4.595994 5.169895 12 C 5.541628 5.628142 4.973865 3.035256 3.737638 13 C 4.252745 5.830451 2.983287 2.349549 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525691 3.617749 2.362372 2.463963 2.523064 16 C 5.027390 2.346010 3.632067 2.790901 2.478320 17 C 6.310914 1.347013 4.090148 4.177294 3.810404 18 C 7.048335 2.372372 3.624478 5.064293 4.818841 19 C 6.718621 3.629049 2.369366 4.898027 4.851358 20 C 5.545331 4.067068 1.373577 3.767637 3.882333 21 C 2.805988 5.802814 2.867427 2.393043 2.697616 22 C 1.769270 6.641746 4.177501 2.861061 2.989123 23 C 1.680986 8.371720 6.593052 4.419269 4.366161 24 C 2.560208 8.510910 6.059648 4.890892 4.877309 25 C 3.989391 9.733922 7.067453 6.350243 6.312804 26 C 4.673177 10.797464 8.420459 7.290404 7.217603 27 C 6.051891 11.973033 9.437655 8.631503 8.551416 28 C 6.758138 12.188865 9.294853 9.125888 9.064682 29 C 6.313447 11.264514 8.093245 8.402058 8.370621 30 C 5.006579 10.010688 6.888919 7.019506 7.004379 31 C 8.181891 13.496666 10.540606 10.550578 10.481938 32 H 8.287628 5.793882 5.429303 5.613608 6.125594 33 H 4.976717 6.014260 5.568011 2.731046 3.430602 34 H 4.736269 2.554480 4.532870 2.450178 1.971178 35 H 8.039482 2.585308 4.539378 6.106391 5.797548 36 H 3.755838 6.090991 2.197481 3.374687 3.660457 37 H 2.414236 9.140191 7.660981 5.190522 5.092232 38 H 4.382368 10.826020 8.803656 7.130590 7.041765 39 H 6.736332 12.822179 10.463094 9.411839 9.314352 40 H 7.149936 11.628954 8.228963 9.037174 9.019212 41 H 4.963955 9.352676 5.950292 6.595649 6.613792 42 H 4.915896 6.231133 2.319024 3.301511 4.064145 43 H 3.897586 6.723788 3.877101 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002202 6.929592 6.025715 0.000000 10 N 15.552059 14.357201 13.523201 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005701 15.516789 12 C 1.320105 2.205808 1.345778 6.787182 14.304061 13 C 3.592297 2.430270 1.440379 4.668427 12.104346 14 C 4.337901 3.386849 2.477433 3.777991 11.369490 15 C 4.484970 3.304205 2.947658 4.639150 12.053409 16 C 4.470654 3.855162 3.565076 5.562705 12.891928 17 C 5.183071 4.477094 4.553506 6.595223 13.669188 18 C 5.880434 4.693097 5.039288 6.837676 13.649313 19 C 5.869489 4.232945 4.611762 6.139566 12.896599 20 C 5.192118 3.494933 3.581878 5.041259 12.115025 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732484 5.833801 4.842913 1.341949 8.896676 23 C 8.441608 7.955575 6.796514 2.303928 7.769451 24 C 8.857452 8.011283 6.991078 1.335947 6.853958 25 C 10.280561 9.321505 8.355865 2.435663 5.383672 26 C 11.270651 10.483981 9.437999 3.713745 4.829004 27 C 12.590909 11.707840 10.706658 4.855438 3.506360 28 C 13.002582 11.894539 11.009377 5.056436 2.591693 29 C 12.161919 10.889829 10.103831 4.214260 3.508034 30 C 10.792635 9.567361 8.752555 2.829885 4.828951 31 C 14.407085 13.246945 12.392113 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955434 16.434185 33 H 2.151071 3.232179 2.132633 6.574546 13.992130 34 H 4.291803 4.220692 3.696660 5.770234 13.117486 35 H 6.712227 5.591921 6.049153 7.761960 14.317230 36 H 6.271095 4.752630 4.175314 2.554845 9.726226 37 H 9.156261 8.851453 7.640347 3.340646 7.706742 38 H 11.113756 10.541399 9.410501 4.073099 5.627620 39 H 13.385481 12.611214 11.562170 5.818472 3.488823 40 H 12.663992 11.238447 10.557992 4.853344 3.490833 41 H 10.203410 8.824243 8.115148 2.468836 5.647671 42 H 4.204826 2.496775 2.051474 4.772341 11.978536 43 H 3.976990 3.229432 2.076833 4.559680 11.819930 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317390 3.257581 1.548301 0.000000 15 C 4.177897 3.769912 2.560184 1.561687 0.000000 16 C 4.344727 3.973136 3.596002 2.563682 1.398170 17 C 4.845638 4.977199 4.736252 3.832180 2.395859 18 C 5.237755 5.729099 5.113543 4.359839 2.798179 19 C 5.075361 5.575572 4.446806 3.866745 2.434742 20 C 4.529483 4.650661 3.164139 2.587562 1.395654 21 C 5.668748 4.637788 2.492543 1.477722 2.423969 22 C 6.825365 5.510706 3.564636 2.565756 3.608857 23 C 8.804518 7.156616 5.616312 4.720524 5.829726 24 C 9.012897 7.592367 5.670569 4.786021 5.750345 25 C 10.377932 9.017952 6.991408 6.156783 7.027236 26 C 11.482020 9.981383 8.108499 7.287301 8.231214 27 C 12.749637 11.305199 9.345269 8.548281 9.428754 28 C 13.017849 11.747973 9.605649 8.834280 9.585278 29 C 12.061894 10.948842 8.689729 7.934468 8.579958 30 C 10.717958 9.578858 7.348137 6.561050 7.249257 31 C 14.392294 13.156257 10.978675 10.229295 10.939752 32 H 1.081783 3.132121 4.452899 5.275257 4.931269 33 H 3.148258 1.080315 2.845372 3.366176 4.164454 34 H 4.495394 3.750671 3.837867 2.795670 2.181849 35 H 6.026688 6.687193 6.189190 5.445186 3.883816 36 H 5.947935 5.246375 2.895131 2.195066 2.666980 37 H 9.627935 7.871399 6.526565 5.665853 6.792143 38 H 11.451986 9.813929 8.151144 7.331650 8.366254 39 H 13.615031 12.087529 10.224990 9.434120 10.358049 40 H 12.455933 11.492469 9.144166 8.431192 8.955899 41 H 10.017080 9.040656 6.715343 5.953409 6.518801 42 H 3.744260 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765346 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809016 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541180 4.669927 4.969503 4.268212 2.992807 22 C 4.481026 5.646658 6.066891 5.478806 4.284271 23 C 6.414601 7.601865 8.201528 7.777114 6.647633 24 C 6.526732 7.604427 7.972051 7.378909 6.293450 25 C 7.832297 8.819812 9.068315 8.414716 7.409744 26 C 8.944810 9.967985 10.311447 9.730000 8.716865 27 C 10.171517 11.131123 11.384020 10.758448 9.803424 28 C 10.415748 11.274354 11.356343 10.634823 9.762439 29 C 9.484562 10.279693 10.246058 9.450739 8.620331 30 C 8.159915 9.012819 9.046587 8.269314 7.368929 31 C 11.775587 12.585843 12.606990 11.865888 11.047029 32 H 5.000538 5.241939 5.486759 5.394266 5.087046 33 H 4.300709 5.449004 6.348562 6.246556 5.236242 34 H 1.083690 2.129941 3.399043 3.891218 3.398470 35 H 3.395679 2.136477 1.090339 2.177332 3.375226 36 H 3.941955 4.849472 4.837425 3.896304 2.686477 37 H 7.271913 8.465355 9.144280 8.791237 7.676326 38 H 8.983090 10.074665 10.556771 10.065812 9.009063 39 H 11.048349 12.031659 12.345736 11.764315 10.798264 40 H 9.906727 10.604597 10.430582 9.569039 8.830630 41 H 7.503164 8.288331 8.207337 7.353802 6.492457 42 H 4.066168 5.018249 5.097706 4.181059 2.926678 43 H 4.459006 5.692816 6.155334 5.497316 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726749 3.019095 2.506616 1.400876 27 C 7.219118 5.984558 4.403876 3.775226 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471985 5.548941 4.971856 3.755162 2.420694 30 C 5.105799 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621185 5.691926 4.221626 32 H 6.597217 7.805809 9.843011 10.006243 11.351959 33 H 4.647362 5.272135 6.604465 7.213976 8.658971 34 H 3.873373 4.587904 6.222861 6.566103 7.934725 35 H 6.005536 7.060638 9.142073 8.880133 9.914644 36 H 1.085371 2.089700 4.455488 3.866104 4.926004 37 H 4.832071 3.483720 1.081856 2.240736 2.943589 38 H 6.202796 4.841569 2.712819 2.746668 2.167436 39 H 8.153743 6.872811 5.057084 4.651610 3.403793 40 H 6.954505 6.191976 5.917822 4.623419 3.405013 41 H 4.477270 3.778327 4.072518 2.667565 2.149516 42 H 2.693497 3.888626 6.088785 5.900624 7.096794 43 H 2.770975 3.487070 5.207108 5.385794 6.700983 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487695 13.739108 13.958976 12.959254 11.629394 33 H 9.508150 10.859823 11.418617 10.730034 9.361360 34 H 8.930848 10.212483 10.597644 9.780822 8.437124 35 H 11.152550 12.179039 12.099117 10.973403 9.829066 36 H 6.252524 7.325336 7.314221 6.223263 4.923502 37 H 2.884887 4.218204 5.267039 5.308207 4.319906 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397014 3.874970 3.394902 2.145416 1.084123 42 H 8.300943 9.451925 9.560806 8.541505 7.253606 43 H 7.710297 8.960971 9.317997 8.508397 7.182891 31 32 33 34 35 31 C 0.000000 32 H 15.319629 0.000000 33 H 12.837320 4.164441 0.000000 34 H 11.983913 5.223575 3.852245 0.000000 35 H 13.306099 6.127096 7.329624 4.260524 0.000000 36 H 8.631921 6.781917 5.425932 4.510728 5.821333 37 H 6.598485 10.682008 7.213113 6.970179 10.069000 38 H 4.576445 12.487377 9.237085 8.839027 11.425626 39 H 2.672267 14.623672 11.576084 11.020366 13.141197 40 H 2.674152 13.303212 11.360605 10.303518 11.100496 41 H 4.593662 10.882721 8.935291 7.895437 8.977396 42 H 10.884611 4.586777 3.829323 4.541477 6.136483 43 H 10.692833 5.131887 2.758353 4.519488 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607803 2.211024 0.000000 39 H 8.326334 4.659042 2.450595 0.000000 40 H 6.547818 6.333927 4.960889 4.306018 0.000000 41 H 4.114845 4.805126 4.303109 4.959283 2.478254 42 H 2.668560 7.062700 8.474507 10.385535 8.879444 43 H 3.314974 6.034989 7.673103 9.783405 9.040128 41 42 43 41 H 0.000000 42 H 6.513342 0.000000 43 H 6.670103 1.782829 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): 0.3167414 0.0585091 0.0553886 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 2805.6460181298 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 123. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3099 3058. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2835 2589. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 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 0.000000246 0.000000067 0.000000104 2 9 -0.000001526 -0.000000467 0.000000725 3 9 -0.000000631 -0.000000227 -0.000000528 4 8 -0.000000456 -0.000000184 0.000000006 5 1 -0.000000593 -0.000000152 0.000000291 6 7 -0.000001584 -0.000000503 -0.000000690 7 7 -0.000001138 -0.000000373 -0.000000832 8 7 -0.000001078 -0.000000331 -0.000000715 9 7 0.000000506 0.000000197 0.000000106 10 7 0.000002553 0.000000822 0.000000475 11 6 -0.000001557 -0.000000490 -0.000000808 12 6 -0.000000959 -0.000000399 -0.000000588 13 6 -0.000000586 -0.000000197 -0.000000611 14 6 -0.000000592 -0.000000178 -0.000000203 15 6 -0.000000767 -0.000000194 -0.000000012 16 6 -0.000001077 -0.000000356 0.000000270 17 6 -0.000001284 -0.000000341 0.000000456 18 6 -0.000001245 -0.000000394 0.000000320 19 6 -0.000001058 -0.000000574 0.000000012 20 6 -0.000000787 -0.000000118 -0.000000083 21 6 -0.000000097 -0.000000051 -0.000000159 22 6 0.000000216 0.000000080 -0.000000014 23 6 0.000000631 0.000000207 0.000000394 24 6 0.000000761 0.000000259 0.000000254 25 6 0.000001191 0.000000375 0.000000269 26 6 0.000001465 0.000000510 0.000000419 27 6 0.000001843 0.000000616 0.000000436 28 6 0.000001889 0.000000626 0.000000355 29 6 0.000001571 0.000000482 0.000000269 30 6 0.000001228 0.000000387 0.000000206 31 6 0.000002238 0.000000749 0.000000482 32 1 -0.000001804 -0.000000596 -0.000000932 33 1 -0.000000969 -0.000000323 -0.000000529 34 1 -0.000001044 -0.000000352 0.000000377 35 1 -0.000001473 -0.000000463 0.000000476 36 1 -0.000000086 -0.000000024 -0.000000223 37 1 0.000000844 0.000000266 0.000000450 38 1 0.000001450 0.000000443 0.000000456 39 1 0.000002054 0.000000666 0.000000597 40 1 0.000001626 0.000000534 0.000000194 41 1 0.000000998 0.000000334 0.000000070 42 1 -0.000000540 -0.000000170 -0.000000789 43 1 -0.000000380 -0.000000162 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002553 RMS 0.000000794 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 0.000000031 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 25 90 DE= 2.27D-12 DEPred=-6.05D-12 R=-3.76D-01 Trust test=-3.76D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 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 --- 0.00071 0.00235 0.00376 0.00519 0.00690 Eigenvalues --- 0.01146 0.01504 0.01557 0.01717 0.01798 Eigenvalues --- 0.01801 0.01845 0.01949 0.02073 0.02080 Eigenvalues --- 0.02095 0.02126 0.02139 0.02145 0.02181 Eigenvalues --- 0.02183 0.02190 0.02211 0.02219 0.02265 Eigenvalues --- 0.02386 0.02425 0.02477 0.02493 0.02508 Eigenvalues --- 0.02548 0.03757 0.04810 0.05003 0.05506 Eigenvalues --- 0.05752 0.06319 0.06674 0.07095 0.07391 Eigenvalues --- 0.07759 0.08491 0.09322 0.11271 0.12792 Eigenvalues --- 0.14995 0.15715 0.15752 0.15901 0.15999 Eigenvalues --- 0.16000 0.16003 0.16015 0.16055 0.16159 Eigenvalues --- 0.16218 0.16301 0.18929 0.21707 0.22073 Eigenvalues --- 0.22686 0.22994 0.23271 0.23721 0.23819 Eigenvalues --- 0.23899 0.24105 0.24267 0.24838 0.24965 Eigenvalues --- 0.25118 0.25262 0.25852 0.26162 0.26280 Eigenvalues --- 0.27650 0.28444 0.32095 0.33459 0.34299 Eigenvalues --- 0.34496 0.34789 0.34985 0.35241 0.35344 Eigenvalues --- 0.35365 0.35380 0.35452 0.35554 0.35832 Eigenvalues --- 0.35902 0.35996 0.36412 0.36936 0.40093 Eigenvalues --- 0.40674 0.40843 0.41354 0.42087 0.42543 Eigenvalues --- 0.43354 0.44339 0.44904 0.45735 0.45976 Eigenvalues --- 0.46694 0.46791 0.47005 0.47942 0.48879 Eigenvalues --- 0.49632 0.50760 0.51887 0.52472 0.52649 Eigenvalues --- 0.53781 0.54124 0.54528 0.55795 0.57306 Eigenvalues --- 0.60031 0.65867 1.26681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.64968758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34980 0.65020 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 -0.00000 0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49464 -0.00000 -0.00000 0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 -0.00000 0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 -0.00000 0.00000 2.54315 R12 2.72192 0.00000 -0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 -0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 -0.00000 0.00000 2.06484 R21 2.95116 0.00000 -0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 -0.00000 0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 -0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 0.00000 -0.00000 2.61840 R29 2.06044 0.00000 -0.00000 0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 -0.00000 0.00000 -0.00000 2.58818 R31 2.60917 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 0.00000 3.13790 D60 -0.05413 0.00000 0.00000 0.00000 0.00000 -0.05413 D61 0.05299 0.00000 0.00000 0.00000 0.00000 0.05299 D62 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13903 D63 -3.10806 0.00000 0.00000 -0.00000 0.00000 -3.10806 D64 0.08536 0.00000 -0.00000 0.00000 -0.00000 0.08536 D65 0.08471 -0.00000 -0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 -0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06274 -0.00000 -0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 -0.00000 0.00000 -0.04073 D71 0.08284 0.00000 -0.00000 -0.00000 -0.00000 0.08284 D72 -3.11796 -0.00000 -0.00001 -0.00000 -0.00001 -3.11796 D73 -3.06589 0.00000 -0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 -0.00000 -0.00000 -0.00000 0.01650 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 -0.00000 0.00000 0.00000 3.13505 D77 -3.13205 -0.00000 0.00000 -0.00000 0.00000 -3.13204 D78 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09284 0.00000 0.00004 0.00000 0.00004 -3.09280 D80 0.04956 0.00000 0.00004 0.00000 0.00004 0.04960 D81 0.05905 0.00000 0.00004 -0.00000 0.00004 0.05908 D82 -3.08174 0.00000 0.00004 -0.00000 0.00004 -3.08170 D83 -3.13860 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13886 -0.00000 0.00000 -0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 -0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 -0.00000 0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 -0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 -0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 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=-1.203102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200633 5.357081 7.722679 2 9 0 -0.350329 7.417670 1.470752 3 9 0 2.953034 10.149579 4.813953 4 8 0 2.730517 5.925537 5.047785 5 1 0 1.785866 5.732432 4.980418 6 7 0 5.157764 6.088620 1.631128 7 7 0 4.905914 8.150339 2.525103 8 7 0 4.746082 7.199314 3.470547 9 7 0 1.883079 7.727619 8.746274 10 7 0 -0.105866 9.147191 15.942162 11 6 0 5.151227 7.434032 1.443932 12 6 0 4.894560 5.980230 2.920178 13 6 0 4.414735 7.548954 4.827990 14 6 0 2.915056 7.316998 5.135231 15 6 0 2.014598 8.094478 4.123516 16 6 0 1.193859 7.391055 3.236690 17 6 0 0.433599 8.105356 2.323388 18 6 0 0.416630 9.500918 2.307413 19 6 0 1.256352 10.198350 3.160838 20 6 0 2.045559 9.486271 4.024506 21 6 0 2.563432 7.842089 6.471009 22 6 0 2.206547 7.121617 7.593471 23 6 0 1.769022 5.504592 9.340600 24 6 0 1.643031 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068314 26 6 0 1.069441 6.427817 12.128641 27 6 0 0.715369 6.893326 13.384774 28 6 0 0.558098 8.269106 13.595890 29 6 0 0.758884 9.171607 12.542468 30 6 0 1.112202 8.695746 11.291218 31 6 0 0.191981 8.753360 14.890241 32 1 0 5.338801 7.900883 0.486267 33 1 0 4.803955 5.067565 3.491067 34 1 0 1.168697 6.308308 3.199117 35 1 0 -0.299767 9.996163 1.651405 36 1 0 2.577582 8.920123 6.596197 37 1 0 1.618275 4.621558 9.947180 38 1 0 1.190687 5.359525 11.987083 39 1 0 0.561416 6.197748 14.202217 40 1 0 0.636742 10.236138 12.709726 41 1 0 1.268909 9.385409 10.469554 42 1 0 4.668680 8.597140 4.970093 43 1 0 4.999625 6.932015 5.514441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059747 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440846 4.571781 0.966537 0.000000 6 N 6.810783 5.668437 5.610935 4.194243 4.765953 7 N 6.491197 5.410781 3.612414 4.005749 4.648607 8 N 5.287132 5.479075 3.704567 2.858792 3.632400 9 N 2.601545 7.616916 4.740659 4.200533 4.262851 10 N 9.340490 14.576443 11.584415 11.709464 11.636110 11 C 7.241713 5.501647 4.854203 4.595994 5.169897 12 C 5.541622 5.628138 4.973869 3.035257 3.737643 13 C 4.252738 5.830448 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525696 3.617749 2.362372 2.463963 2.523066 16 C 5.027399 2.346010 3.632066 2.790900 2.478324 17 C 6.310925 1.347013 4.090148 4.177293 3.810407 18 C 7.048344 2.372372 3.624479 5.064292 4.818843 19 C 6.718627 3.629049 2.369366 4.898026 4.851359 20 C 5.545335 4.067068 1.373577 3.767637 3.882334 21 C 2.805988 5.802818 2.867426 2.393043 2.697615 22 C 1.769270 6.641758 4.177501 2.861060 2.989122 23 C 1.680986 8.371740 6.593051 4.419268 4.366163 24 C 2.560208 8.510931 6.059647 4.890891 4.877310 25 C 3.989390 9.733947 7.067453 6.350243 6.312805 26 C 4.673176 10.797507 8.420457 7.290403 7.217612 27 C 6.051890 11.973077 9.437654 8.631502 8.551423 28 C 6.758137 12.188894 9.294854 9.125887 9.064683 29 C 6.313447 11.264526 8.093249 8.402058 8.370616 30 C 5.006579 10.010696 6.888923 7.019505 7.004374 31 C 8.181890 13.496698 10.540609 10.550577 10.481940 32 H 8.287622 5.793868 5.429308 5.613607 6.125596 33 H 4.976711 6.014260 5.568015 2.731050 3.430609 34 H 4.736279 2.554480 4.532870 2.450177 1.971183 35 H 8.039493 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090994 2.197480 3.374687 3.660455 37 H 2.414237 9.140212 7.660980 5.190522 5.092234 38 H 4.382366 10.826075 8.803651 7.130589 7.041778 39 H 6.736331 12.822234 10.463092 9.411839 9.314363 40 H 7.149936 11.628955 8.228969 9.037174 9.019205 41 H 4.963955 9.352666 5.950299 6.595649 6.613781 42 H 4.915889 6.231131 2.319027 3.301511 4.064145 43 H 3.897575 6.723785 3.877104 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002199 6.929589 6.025711 0.000000 10 N 15.552053 14.357197 13.523194 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516785 12 C 1.320105 2.205808 1.345778 6.787178 14.304054 13 C 3.592297 2.430270 1.440379 4.668421 12.104338 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639157 12.053421 16 C 4.470649 3.855155 3.565072 5.562717 12.891947 17 C 5.183066 4.477087 4.553503 6.595237 13.669215 18 C 5.880432 4.693092 5.039286 6.837690 13.649341 19 C 5.869490 4.232943 4.611762 6.139576 12.896620 20 C 5.192120 3.494933 3.581880 5.041265 12.115037 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732481 5.833798 4.842910 1.341949 8.896676 23 C 8.441601 7.955569 6.796506 2.303928 7.769449 24 C 8.857446 8.011277 6.991071 1.335947 6.853958 25 C 10.280554 9.321500 8.355858 2.435663 5.383672 26 C 11.270636 10.483967 9.437981 3.713745 4.829004 27 C 12.590895 11.707827 10.706642 4.855438 3.506360 28 C 13.002576 11.894534 11.009370 5.056437 2.591693 29 C 12.161920 10.889833 10.103833 4.214262 3.508034 30 C 10.792637 9.567366 8.752559 2.829887 4.828951 31 C 14.407079 13.246941 12.392107 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434182 33 H 2.151071 3.232179 2.132633 6.574542 13.992120 34 H 4.291796 4.220683 3.696654 5.770246 13.117505 35 H 6.712224 5.591916 6.049151 7.761976 14.317265 36 H 6.271097 4.752631 4.175315 2.554845 9.726228 37 H 9.156253 8.851446 7.640339 3.340646 7.706739 38 H 11.113733 10.541376 9.410475 4.073096 5.627620 39 H 13.385462 12.611196 11.562149 5.818471 3.488823 40 H 12.663999 11.238458 10.558002 4.853346 3.490832 41 H 10.203420 8.824257 8.115161 2.468838 5.647671 42 H 4.204827 2.496776 2.051474 4.772335 11.978528 43 H 3.976989 3.229433 2.076833 4.559670 11.819915 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548301 0.000000 15 C 4.177895 3.769913 2.560183 1.561687 0.000000 16 C 4.344720 3.973134 3.596000 2.563682 1.398170 17 C 4.845630 4.977197 4.736250 3.832180 2.395859 18 C 5.237750 5.729100 5.113543 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825363 5.510702 3.564631 2.565755 3.608862 23 C 8.804512 7.156608 5.616303 4.720523 5.829733 24 C 9.012892 7.592360 5.670560 4.786020 5.750353 25 C 10.377927 9.017945 6.991400 6.156783 7.027245 26 C 11.482006 9.981366 8.108480 7.287299 8.231227 27 C 12.749625 11.305183 9.345251 8.548280 9.428768 28 C 13.017845 11.747965 9.605641 8.834280 9.585288 29 C 12.061897 10.948843 8.689731 7.934470 8.579964 30 C 10.717961 9.578860 7.348141 6.561052 7.249261 31 C 14.392289 13.156250 10.978668 10.229296 10.939763 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495384 3.750667 3.837863 2.795669 2.181849 35 H 6.026682 6.687192 6.189189 5.445186 3.883816 36 H 5.947936 5.246377 2.895132 2.195067 2.666981 37 H 9.627928 7.871390 6.526557 5.665853 6.792150 38 H 11.451964 9.813903 8.151116 7.331645 8.366270 39 H 13.615014 12.087507 10.224967 9.434117 10.358065 40 H 12.455942 11.492476 9.144176 8.431196 8.955903 41 H 10.017092 9.040667 6.715358 5.953413 6.518800 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541183 4.669931 4.969507 4.268214 2.992808 22 C 4.481034 5.646668 6.066900 5.478812 4.284275 23 C 6.414614 7.601882 8.201544 7.777124 6.647638 24 C 6.526746 7.604445 7.972068 7.378921 6.293457 25 C 7.832313 8.819833 9.068335 8.414731 7.409753 26 C 8.944837 9.968020 10.311481 9.730023 8.716877 27 C 10.171544 11.131158 11.384056 10.758472 9.803437 28 C 10.415766 11.274379 11.356368 10.634841 9.762449 29 C 9.484570 10.279704 10.246070 9.450749 8.620338 30 C 8.159921 9.012826 9.046595 8.269321 7.368934 31 C 11.775606 12.585869 12.607017 11.865908 11.047041 32 H 5.000530 5.241930 5.486752 5.394264 5.087046 33 H 4.300710 5.449005 6.348564 6.246558 5.236245 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941957 4.849475 4.837427 3.896306 2.686478 37 H 7.271927 8.465372 9.144296 8.791248 7.676332 38 H 8.983123 10.074709 10.556813 10.065840 9.009076 39 H 11.048382 12.031703 12.345779 11.764344 10.798280 40 H 9.906729 10.604599 10.430586 9.569044 8.830635 41 H 7.503159 8.288323 8.207330 7.353799 6.492457 42 H 4.066166 5.018247 5.097706 4.181060 2.926680 43 H 4.459004 5.692814 6.155333 5.497316 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726748 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548943 4.971855 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805806 9.843005 10.006238 11.351955 33 H 4.647363 5.272132 6.604456 7.213968 8.658962 34 H 3.873376 4.587913 6.222874 6.566117 7.934741 35 H 6.005541 7.060649 9.142091 8.880153 9.914668 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202791 4.841566 2.712818 2.746667 2.167436 39 H 8.153741 6.872810 5.057083 4.651610 3.403793 40 H 6.954509 6.191978 5.917820 4.623419 3.405013 41 H 4.477274 3.778329 4.072516 2.667565 2.149516 42 H 2.693496 3.888621 6.088777 5.900615 7.096785 43 H 2.770974 3.487062 5.207094 5.385780 6.700968 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487683 13.739097 13.958973 12.959258 11.629399 33 H 9.508131 10.859806 11.418608 10.730033 9.361361 34 H 8.930875 10.212510 10.597662 9.780830 8.437129 35 H 11.152591 12.179082 12.099147 10.973417 9.829076 36 H 6.252522 7.325335 7.314222 6.223267 4.923506 37 H 2.884885 4.218202 5.267036 5.308203 4.319903 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300921 9.451905 9.560798 8.541509 7.253611 43 H 7.710267 8.960943 9.317982 8.508398 7.182894 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837311 4.164441 0.000000 34 H 11.983932 5.223564 3.852244 0.000000 35 H 13.306132 6.127087 7.329626 4.260524 0.000000 36 H 8.631922 6.781918 5.425934 4.510730 5.821337 37 H 6.598481 10.682002 7.213104 6.970194 10.069019 38 H 4.576446 12.487358 9.237057 8.839061 11.425677 39 H 2.672267 14.623657 11.576060 11.020400 13.141250 40 H 2.674152 13.303222 11.360611 10.303519 11.100500 41 H 4.593663 10.882732 8.935301 7.895431 8.977389 42 H 10.884603 4.586778 3.829323 4.541474 6.136482 43 H 10.692819 5.131888 2.758351 4.519485 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607797 2.211025 0.000000 39 H 8.326331 4.659041 2.450596 0.000000 40 H 6.547824 6.333923 4.960889 4.306018 0.000000 41 H 4.114853 4.805123 4.303109 4.959284 2.478255 42 H 2.668561 7.062692 8.474475 10.385509 8.879457 43 H 3.314975 6.034975 7.673058 9.783368 9.040138 41 42 43 41 H 0.000000 42 H 6.513362 0.000000 43 H 6.670122 1.782829 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): 0.3167418 0.0585090 0.0553885 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 2805.6458117920 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 969 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3323 244. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000231 0.000000067 0.000000158 2 9 -0.000001521 -0.000000474 0.000000734 3 9 -0.000000582 -0.000000198 -0.000000463 4 8 -0.000000518 -0.000000173 -0.000000007 5 1 -0.000000561 -0.000000176 0.000000275 6 7 -0.000001489 -0.000000473 -0.000000705 7 7 -0.000001232 -0.000000414 -0.000000824 8 7 -0.000000968 -0.000000309 -0.000000681 9 7 0.000000517 0.000000217 0.000000049 10 7 0.000002544 0.000000830 0.000000494 11 6 -0.000001539 -0.000000519 -0.000000829 12 6 -0.000001128 -0.000000377 -0.000000630 13 6 -0.000000591 -0.000000200 -0.000000645 14 6 -0.000000479 -0.000000152 -0.000000213 15 6 -0.000000807 -0.000000232 -0.000000021 16 6 -0.000001037 -0.000000334 0.000000295 17 6 -0.000001280 -0.000000393 0.000000436 18 6 -0.000001242 -0.000000328 0.000000364 19 6 -0.000001066 -0.000000538 -0.000000001 20 6 -0.000000833 -0.000000184 -0.000000162 21 6 -0.000000110 -0.000000032 -0.000000183 22 6 0.000000179 0.000000039 0.000000058 23 6 0.000000675 0.000000206 0.000000326 24 6 0.000000790 0.000000229 0.000000243 25 6 0.000001161 0.000000400 0.000000284 26 6 0.000001453 0.000000473 0.000000431 27 6 0.000001810 0.000000609 0.000000478 28 6 0.000001882 0.000000609 0.000000397 29 6 0.000001594 0.000000511 0.000000261 30 6 0.000001242 0.000000407 0.000000197 31 6 0.000002255 0.000000725 0.000000430 32 1 -0.000001806 -0.000000596 -0.000000918 33 1 -0.000000971 -0.000000326 -0.000000509 34 1 -0.000001046 -0.000000332 0.000000396 35 1 -0.000001467 -0.000000481 0.000000483 36 1 -0.000000084 -0.000000011 -0.000000233 37 1 0.000000839 0.000000264 0.000000433 38 1 0.000001421 0.000000459 0.000000474 39 1 0.000002045 0.000000672 0.000000574 40 1 0.000001642 0.000000533 0.000000190 41 1 0.000001010 0.000000329 0.000000085 42 1 -0.000000542 -0.000000183 -0.000000793 43 1 -0.000000391 -0.000000143 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002544 RMS 0.000000793 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 0.000000016 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 25 91 DE= 5.00D-12 DEPred=-1.20D-11 R=-4.16D-01 Trust test=-4.16D-01 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 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 --- 0.00070 0.00259 0.00368 0.00517 0.00673 Eigenvalues --- 0.01147 0.01508 0.01557 0.01717 0.01798 Eigenvalues --- 0.01803 0.01845 0.01956 0.02073 0.02080 Eigenvalues --- 0.02100 0.02125 0.02139 0.02146 0.02181 Eigenvalues --- 0.02185 0.02190 0.02211 0.02219 0.02270 Eigenvalues --- 0.02389 0.02425 0.02477 0.02495 0.02508 Eigenvalues --- 0.02557 0.03767 0.04815 0.05004 0.05499 Eigenvalues --- 0.05683 0.06314 0.06669 0.07092 0.07384 Eigenvalues --- 0.07769 0.08491 0.09319 0.11234 0.12774 Eigenvalues --- 0.14929 0.15710 0.15748 0.15893 0.15997 Eigenvalues --- 0.16000 0.16003 0.16014 0.16056 0.16153 Eigenvalues --- 0.16216 0.16300 0.18911 0.21725 0.22073 Eigenvalues --- 0.22679 0.22993 0.23260 0.23721 0.23815 Eigenvalues --- 0.23893 0.24107 0.24264 0.24835 0.24966 Eigenvalues --- 0.25115 0.25264 0.25852 0.26198 0.26288 Eigenvalues --- 0.27652 0.28436 0.32095 0.33422 0.34298 Eigenvalues --- 0.34486 0.34780 0.34984 0.35240 0.35345 Eigenvalues --- 0.35365 0.35378 0.35452 0.35554 0.35829 Eigenvalues --- 0.35901 0.35994 0.36404 0.36935 0.40070 Eigenvalues --- 0.40733 0.40849 0.41362 0.42092 0.42545 Eigenvalues --- 0.43348 0.44308 0.44893 0.45726 0.45973 Eigenvalues --- 0.46694 0.46794 0.47001 0.47963 0.48851 Eigenvalues --- 0.49641 0.50714 0.51957 0.52468 0.52665 Eigenvalues --- 0.53769 0.54137 0.54515 0.55796 0.57303 Eigenvalues --- 0.60023 0.65840 1.26675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.28463027D-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= 6.97407664D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 -0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 -0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 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A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08144 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 -0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00000 0.00000 -0.76029 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 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-3.10806 -0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08536 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05060 D69 3.06273 -0.00000 0.00000 0.00000 0.00000 3.06273 D70 -0.04073 0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11796 0.00000 0.00000 0.00000 0.00000 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01650 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09280 -0.00000 0.00000 -0.00003 -0.00003 -3.09282 D80 0.04960 -0.00000 0.00000 -0.00003 -0.00003 0.04957 D81 0.05908 -0.00000 0.00000 -0.00003 -0.00003 0.05906 D82 -3.08170 -0.00000 0.00000 -0.00003 -0.00003 -3.08173 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13515 D87 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 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=-1.227226D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200645 5.357080 7.722682 2 9 0 -0.350341 7.417658 1.470769 3 9 0 2.953033 10.149578 4.813950 4 8 0 2.730530 5.925536 5.047787 5 1 0 1.785880 5.732427 4.980421 6 7 0 5.157763 6.088628 1.631120 7 7 0 4.905910 8.150347 2.525097 8 7 0 4.746084 7.199321 3.470541 9 7 0 1.883085 7.727618 8.746275 10 7 0 -0.105878 9.147196 15.942155 11 6 0 5.151223 7.434040 1.443925 12 6 0 4.894565 5.980237 2.920172 13 6 0 4.414742 7.548959 4.827986 14 6 0 2.915065 7.316998 5.135232 15 6 0 2.014599 8.094474 4.123521 16 6 0 1.193857 7.391048 3.236699 17 6 0 0.433591 8.105347 2.323400 18 6 0 0.416618 9.500908 2.307424 19 6 0 1.256342 10.198343 3.160845 20 6 0 2.045555 9.486267 4.024509 21 6 0 2.563441 7.842088 6.471010 22 6 0 2.206556 7.121616 7.593472 23 6 0 1.769031 5.504591 9.340602 24 6 0 1.643035 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069409 6.427816 12.128633 27 6 0 0.715334 6.893327 13.384765 28 6 0 0.558092 8.269109 13.595886 29 6 0 0.758910 9.171611 12.542471 30 6 0 1.112231 8.695749 11.291222 31 6 0 0.191971 8.753364 14.890236 32 1 0 5.338792 7.900892 0.486260 33 1 0 4.803964 5.067572 3.491060 34 1 0 1.168697 6.308301 3.199128 35 1 0 -0.299785 9.996151 1.651421 36 1 0 2.577590 8.920122 6.596197 37 1 0 1.618285 4.621556 9.947181 38 1 0 1.190631 5.359522 11.987070 39 1 0 0.561356 6.197748 14.202201 40 1 0 0.636790 10.236143 12.709733 41 1 0 1.268962 9.385412 10.469564 42 1 0 4.668683 8.597146 4.970088 43 1 0 4.999636 6.932022 5.514434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059739 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440844 4.571781 0.966537 0.000000 6 N 6.810788 5.668443 5.610932 4.194243 4.765952 7 N 6.491201 5.410786 3.612410 4.005749 4.648607 8 N 5.287136 5.479078 3.704564 2.858792 3.632399 9 N 2.601545 7.616905 4.740660 4.200533 4.262850 10 N 9.340491 14.576421 11.584414 11.709465 11.636108 11 C 7.241717 5.501653 4.854199 4.595994 5.169896 12 C 5.541627 5.628141 4.973866 3.035257 3.737641 13 C 4.252743 5.830450 2.983288 2.349549 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525693 3.617749 2.362372 2.463963 2.523065 16 C 5.027393 2.346010 3.632067 2.790901 2.478322 17 C 6.310918 1.347013 4.090148 4.177294 3.810406 18 C 7.048338 2.372372 3.624478 5.064293 4.818842 19 C 6.718622 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802815 2.867427 2.393043 2.697615 22 C 1.769270 6.641750 4.177502 2.861061 2.989122 23 C 1.680987 8.371727 6.593053 4.419269 4.366162 24 C 2.560208 8.510917 6.059649 4.890892 4.877309 25 C 3.989391 9.733931 7.067454 6.350243 6.312804 26 C 4.673176 10.797478 8.420460 7.290404 7.217606 27 C 6.051891 11.973048 9.437655 8.631503 8.551418 28 C 6.758137 12.188875 9.294854 9.125888 9.064682 29 C 6.313447 11.264518 8.093246 8.402059 8.370619 30 C 5.006579 10.010691 6.888921 7.019506 7.004377 31 C 8.181891 13.496677 10.540608 10.550578 10.481938 32 H 8.287626 5.793876 5.429304 5.613607 6.125595 33 H 4.976716 6.014261 5.568013 2.731049 3.430606 34 H 4.736273 2.554480 4.532870 2.450178 1.971180 35 H 8.039485 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090992 2.197481 3.374687 3.660456 37 H 2.414236 9.140199 7.660981 5.190522 5.092232 38 H 4.382367 10.826038 8.803655 7.130590 7.041769 39 H 6.736332 12.822197 10.463094 9.411840 9.314355 40 H 7.149936 11.628955 8.228965 9.037174 9.019209 41 H 4.963955 9.352673 5.950295 6.595649 6.613788 42 H 4.915893 6.231133 2.319025 3.301511 4.064145 43 H 3.897583 6.723787 3.877102 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929590 6.025714 0.000000 10 N 15.552057 14.357200 13.523199 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787181 14.304059 13 C 3.592297 2.430270 1.440379 4.668425 12.104343 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484970 3.304203 2.947658 4.639152 12.053413 16 C 4.470653 3.855159 3.565075 5.562709 12.891934 17 C 5.183070 4.477091 4.553505 6.595228 13.669197 18 C 5.880434 4.693095 5.039288 6.837681 13.649322 19 C 5.869489 4.232944 4.611762 6.139570 12.896606 20 C 5.192119 3.494932 3.581879 5.041261 12.115028 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732483 5.833800 4.842912 1.341949 8.896676 23 C 8.441606 7.955573 6.796512 2.303928 7.769451 24 C 8.857450 8.011281 6.991076 1.335947 6.853958 25 C 10.280559 9.321503 8.355863 2.435663 5.383672 26 C 11.270646 10.483977 9.437993 3.713745 4.829004 27 C 12.590905 11.707836 10.706653 4.855438 3.506360 28 C 13.002580 11.894537 11.009375 5.056437 2.591693 29 C 12.161919 10.889829 10.103831 4.214261 3.508034 30 C 10.792636 9.567362 8.752556 2.829886 4.828951 31 C 14.407083 13.246944 12.392111 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574546 13.992128 34 H 4.291801 4.220688 3.696658 5.770238 13.117493 35 H 6.712226 5.591919 6.049153 7.761965 14.317241 36 H 6.271096 4.752630 4.175314 2.554845 9.726227 37 H 9.156259 8.851451 7.640345 3.340646 7.706741 38 H 11.113750 10.541392 9.410493 4.073098 5.627620 39 H 13.385475 12.611208 11.562164 5.818471 3.488823 40 H 12.663994 11.238450 10.557995 4.853345 3.490833 41 H 10.203413 8.824247 8.115152 2.468836 5.647671 42 H 4.204827 2.496775 2.051474 4.772339 11.978533 43 H 3.976989 3.229433 2.076833 4.559677 11.819925 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560184 1.561687 0.000000 16 C 4.344725 3.973136 3.596001 2.563682 1.398170 17 C 4.845635 4.977199 4.736251 3.832180 2.395859 18 C 5.237753 5.729100 5.113544 4.359839 2.798179 19 C 5.075360 5.575572 4.446806 3.866745 2.434741 20 C 4.529483 4.650662 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423970 22 C 6.825364 5.510705 3.564634 2.565756 3.608859 23 C 8.804516 7.156614 5.616309 4.720524 5.829728 24 C 9.012896 7.592365 5.670566 4.786021 5.750348 25 C 10.377931 9.017950 6.991406 6.156783 7.027239 26 C 11.482016 9.981378 8.108493 7.287301 8.231219 27 C 12.749633 11.305194 9.345263 8.548281 9.428759 28 C 13.017848 11.747970 9.605646 8.834280 9.585281 29 C 12.061895 10.948843 8.689729 7.934469 8.579960 30 C 10.717959 9.578859 7.348138 6.561051 7.249258 31 C 14.392292 13.156255 10.978673 10.229295 10.939756 32 H 1.081783 3.132121 4.452899 5.275256 4.931267 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495390 3.750671 3.837866 2.795669 2.181849 35 H 6.026686 6.687194 6.189190 5.445186 3.883816 36 H 5.947935 5.246376 2.895131 2.195067 2.666980 37 H 9.627933 7.871397 6.526562 5.665854 6.792146 38 H 11.451979 9.813922 8.151135 7.331648 8.366259 39 H 13.615026 12.087523 10.224983 9.434119 10.358054 40 H 12.455935 11.492471 9.144169 8.431193 8.955900 41 H 10.017083 9.040660 6.715347 5.953410 6.518800 42 H 3.744260 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541181 4.669928 4.969505 4.268212 2.992807 22 C 4.481029 5.646661 6.066894 5.478808 4.284272 23 C 6.414606 7.601871 8.201534 7.777117 6.647635 24 C 6.526737 7.604434 7.972057 7.378913 6.293452 25 C 7.832303 8.819819 9.068322 8.414721 7.409747 26 C 8.944819 9.967997 10.311458 9.730007 8.716869 27 C 10.171526 11.131134 11.384032 10.758455 9.803429 28 C 10.415754 11.274362 11.356351 10.634829 9.762442 29 C 9.484565 10.279697 10.246062 9.450742 8.620333 30 C 8.159917 9.012822 9.046590 8.269317 7.368930 31 C 11.775593 12.585851 12.606999 11.865895 11.047033 32 H 5.000534 5.241935 5.486756 5.394264 5.087045 33 H 4.300711 5.449006 6.348564 6.246557 5.236244 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941955 4.849473 4.837426 3.896305 2.686477 37 H 7.271918 8.465361 9.144286 8.791241 7.676328 38 H 8.983101 10.074680 10.556785 10.065821 9.009067 39 H 11.048360 12.031674 12.345750 11.764324 10.798269 40 H 9.906728 10.604598 10.430584 9.569041 8.830631 41 H 7.503163 8.288328 8.207335 7.353801 6.492457 42 H 4.066168 5.018249 5.097707 4.181060 2.926679 43 H 4.459005 5.692816 6.155334 5.497316 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971856 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221626 32 H 6.597217 7.805808 9.843009 10.006241 11.351958 33 H 4.647363 5.272135 6.604464 7.213974 8.658969 34 H 3.873374 4.587907 6.222866 6.566108 7.934731 35 H 6.005538 7.060642 9.142079 8.880140 9.914652 36 H 1.085371 2.089700 4.455489 3.866105 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202795 4.841568 2.712819 2.746668 2.167436 39 H 8.153743 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477271 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888624 6.088782 5.900621 7.096791 43 H 2.770975 3.487067 5.207104 5.385789 6.700978 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487692 13.739104 13.958975 12.959255 11.629395 33 H 9.508145 10.859819 11.418615 10.730034 9.361361 34 H 8.930857 10.212492 10.597650 9.780825 8.437126 35 H 11.152563 12.179053 12.099126 10.973407 9.829069 36 H 6.252523 7.325336 7.314221 6.223264 4.923503 37 H 2.884886 4.218203 5.267039 5.308206 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300936 9.451918 9.560803 8.541506 7.253607 43 H 7.710288 8.960962 9.317992 8.508397 7.182892 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837318 4.164441 0.000000 34 H 11.983920 5.223570 3.852246 0.000000 35 H 13.306109 6.127092 7.329626 4.260524 0.000000 36 H 8.631921 6.781917 5.425934 4.510728 5.821335 37 H 6.598484 10.682006 7.213111 6.970184 10.069007 38 H 4.576445 12.487371 9.237077 8.839038 11.425642 39 H 2.672267 14.623667 11.576077 11.020377 13.141214 40 H 2.674152 13.303215 11.360607 10.303518 11.100497 41 H 4.593662 10.882724 8.935294 7.895436 8.977394 42 H 10.884608 4.586778 3.829323 4.541476 6.136484 43 H 10.692828 5.131888 2.758351 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607801 2.211024 0.000000 39 H 8.326333 4.659042 2.450595 0.000000 40 H 6.547819 6.333926 4.960889 4.306018 0.000000 41 H 4.114847 4.805125 4.303109 4.959284 2.478254 42 H 2.668560 7.062697 8.474496 10.385527 8.879447 43 H 3.314974 6.034984 7.673089 9.783394 9.040131 41 42 43 41 H 0.000000 42 H 6.513348 0.000000 43 H 6.670109 1.782829 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): 0.3167415 0.0585091 0.0553886 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 2805.6459132862 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2294 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1951 1834. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000225 0.000000082 0.000000176 2 9 -0.000001537 -0.000000489 0.000000716 3 9 -0.000000587 -0.000000198 -0.000000468 4 8 -0.000000516 -0.000000166 -0.000000001 5 1 -0.000000553 -0.000000165 0.000000280 6 7 -0.000001527 -0.000000513 -0.000000700 7 7 -0.000001197 -0.000000382 -0.000000820 8 7 -0.000001010 -0.000000333 -0.000000717 9 7 0.000000510 0.000000150 0.000000099 10 7 0.000002547 0.000000829 0.000000498 11 6 -0.000001543 -0.000000500 -0.000000809 12 6 -0.000001061 -0.000000381 -0.000000607 13 6 -0.000000580 -0.000000190 -0.000000606 14 6 -0.000000556 -0.000000191 -0.000000181 15 6 -0.000000759 -0.000000234 0.000000005 16 6 -0.000001045 -0.000000341 0.000000278 17 6 -0.000001287 -0.000000398 0.000000451 18 6 -0.000001296 -0.000000450 0.000000292 19 6 -0.000001030 -0.000000316 0.000000035 20 6 -0.000000802 -0.000000262 -0.000000120 21 6 -0.000000122 -0.000000054 -0.000000098 22 6 0.000000215 0.000000084 -0.000000018 23 6 0.000000658 0.000000222 0.000000321 24 6 0.000000779 0.000000285 0.000000203 25 6 0.000001183 0.000000367 0.000000271 26 6 0.000001471 0.000000487 0.000000406 27 6 0.000001833 0.000000606 0.000000457 28 6 0.000001884 0.000000624 0.000000377 29 6 0.000001575 0.000000504 0.000000262 30 6 0.000001229 0.000000398 0.000000199 31 6 0.000002248 0.000000735 0.000000447 32 1 -0.000001805 -0.000000595 -0.000000928 33 1 -0.000000969 -0.000000314 -0.000000524 34 1 -0.000001048 -0.000000342 0.000000391 35 1 -0.000001478 -0.000000463 0.000000465 36 1 -0.000000086 -0.000000043 -0.000000236 37 1 0.000000849 0.000000284 0.000000429 38 1 0.000001435 0.000000462 0.000000467 39 1 0.000002052 0.000000666 0.000000585 40 1 0.000001634 0.000000530 0.000000188 41 1 0.000001002 0.000000328 0.000000081 42 1 -0.000000542 -0.000000183 -0.000000798 43 1 -0.000000392 -0.000000141 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002547 RMS 0.000000793 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 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 25 92 DE= -1.36D-11 DEPred=-1.23D-12 R= 1.11D+01 Trust test= 1.11D+01 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 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 --- 0.00069 0.00240 0.00374 0.00519 0.00687 Eigenvalues --- 0.01147 0.01505 0.01557 0.01717 0.01798 Eigenvalues --- 0.01802 0.01846 0.01952 0.02073 0.02080 Eigenvalues --- 0.02097 0.02126 0.02139 0.02146 0.02181 Eigenvalues --- 0.02183 0.02190 0.02211 0.02219 0.02267 Eigenvalues --- 0.02389 0.02425 0.02478 0.02495 0.02508 Eigenvalues --- 0.02551 0.03765 0.04810 0.05004 0.05505 Eigenvalues --- 0.05730 0.06317 0.06672 0.07090 0.07388 Eigenvalues --- 0.07764 0.08491 0.09322 0.11256 0.12788 Eigenvalues --- 0.14990 0.15713 0.15753 0.15899 0.15999 Eigenvalues --- 0.16000 0.16003 0.16015 0.16056 0.16157 Eigenvalues --- 0.16219 0.16307 0.18937 0.21694 0.22073 Eigenvalues --- 0.22685 0.22994 0.23268 0.23721 0.23820 Eigenvalues --- 0.23896 0.24110 0.24269 0.24836 0.24965 Eigenvalues --- 0.25116 0.25262 0.25853 0.26188 0.26290 Eigenvalues --- 0.27652 0.28450 0.32087 0.33468 0.34298 Eigenvalues --- 0.34491 0.34783 0.34985 0.35241 0.35345 Eigenvalues --- 0.35365 0.35380 0.35452 0.35554 0.35832 Eigenvalues --- 0.35903 0.35999 0.36418 0.36926 0.40090 Eigenvalues --- 0.40687 0.40850 0.41368 0.42086 0.42545 Eigenvalues --- 0.43350 0.44325 0.44889 0.45729 0.45977 Eigenvalues --- 0.46694 0.46792 0.47009 0.47958 0.48899 Eigenvalues --- 0.49643 0.50752 0.51894 0.52473 0.52654 Eigenvalues --- 0.53771 0.54135 0.54524 0.55801 0.57314 Eigenvalues --- 0.60035 0.65884 1.26677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.80795969D-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= 6.94121169D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 -0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00001 0.00001 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00001 -0.00001 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00001 -0.00001 -2.86444 D6 -0.76029 -0.00000 0.00000 -0.00001 -0.00001 -0.76031 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 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0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00001 0.00001 -3.08020 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01490 D33 -3.04483 0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92507 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16569 -0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 -0.00001 -0.00001 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00001 -0.00001 2.00500 D42 -1.08076 0.00000 0.00000 -0.00001 -0.00001 -1.08077 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00001 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0.00007 0.00007 0.05913 D82 -3.08173 0.00000 0.00000 0.00007 0.00007 -3.08166 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-8.372467D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200611 5.357084 7.722675 2 9 0 -0.350303 7.417691 1.470711 3 9 0 2.953029 10.149582 4.813956 4 8 0 2.730489 5.925541 5.047782 5 1 0 1.785836 5.732442 4.980414 6 7 0 5.157766 6.088604 1.631146 7 7 0 4.905922 8.150326 2.525116 8 7 0 4.746075 7.199303 3.470560 9 7 0 1.883065 7.727622 8.746274 10 7 0 -0.105838 9.147181 15.942176 11 6 0 5.151240 7.434016 1.443948 12 6 0 4.894552 5.980217 2.920194 13 6 0 4.414720 7.548946 4.828000 14 6 0 2.915037 7.317001 5.135229 15 6 0 2.014594 8.094486 4.123506 16 6 0 1.193863 7.391068 3.236668 17 6 0 0.433618 8.105373 2.323357 18 6 0 0.416656 9.500935 2.307383 19 6 0 1.256369 10.198362 3.160820 20 6 0 2.045562 9.486279 4.024498 21 6 0 2.563409 7.842093 6.471006 22 6 0 2.206526 7.121621 7.593468 23 6 0 1.769010 5.504594 9.340599 24 6 0 1.643022 6.851169 9.725541 25 6 0 1.270526 7.320971 11.068318 26 6 0 1.069498 6.427818 12.128657 27 6 0 0.715434 6.893325 13.384793 28 6 0 0.558112 8.269101 13.595899 29 6 0 0.758840 9.171600 12.542465 30 6 0 1.112152 8.695742 11.291212 31 6 0 0.192002 8.753351 14.890253 32 1 0 5.338824 7.900865 0.486285 33 1 0 4.803936 5.067554 3.491084 34 1 0 1.168698 6.308321 3.199094 35 1 0 -0.299730 9.996184 1.651366 36 1 0 2.577560 8.920127 6.596194 37 1 0 1.618261 4.621560 9.947179 38 1 0 1.190789 5.359530 11.987106 39 1 0 0.561527 6.197749 14.202245 40 1 0 0.636659 10.236127 12.709716 41 1 0 1.268815 9.385403 10.469538 42 1 0 4.668670 8.597131 4.970104 43 1 0 4.999600 6.932005 5.514456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059768 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785493 4.951083 4.236357 0.000000 5 H 2.798737 4.440853 4.571780 0.966537 0.000000 6 N 6.810773 5.668425 5.610944 4.194242 4.765958 7 N 6.491189 5.410769 3.612423 4.005748 4.648611 8 N 5.287121 5.479066 3.704574 2.858792 3.632404 9 N 2.601546 7.616942 4.740658 4.200532 4.262851 10 N 9.340489 14.576495 11.584419 11.709464 11.636112 11 C 7.241704 5.501632 4.854213 4.595993 5.169902 12 C 5.541610 5.628129 4.973876 3.035257 3.737647 13 C 4.252727 5.830444 2.983294 2.349550 3.199054 14 C 3.323636 4.909305 2.850995 1.406366 1.951894 15 C 4.525704 3.617749 2.362372 2.463963 2.523068 16 C 5.027414 2.346010 3.632067 2.790899 2.478330 17 C 6.310942 1.347013 4.090148 4.177293 3.810413 18 C 7.048361 2.372372 3.624479 5.064292 4.818847 19 C 6.718637 3.629048 2.369366 4.898025 4.851360 20 C 5.545341 4.067069 1.373577 3.767637 3.882335 21 C 2.805988 5.802826 2.867425 2.393043 2.697612 22 C 1.769271 6.641776 4.177500 2.861060 2.989122 23 C 1.680986 8.371772 6.593050 4.419267 4.366167 24 C 2.560208 8.510964 6.059647 4.890890 4.877313 25 C 3.989390 9.733987 7.067453 6.350242 6.312808 26 C 4.673174 10.797569 8.420455 7.290402 7.217622 27 C 6.051889 11.973141 9.437653 8.631501 8.551433 28 C 6.758136 12.188942 9.294857 9.125886 9.064686 29 C 6.313446 11.264552 8.093254 8.402058 8.370612 30 C 5.006579 10.010716 6.888927 7.019505 7.004368 31 C 8.181889 13.496748 10.540612 10.550577 10.481942 32 H 8.287615 5.793852 5.429318 5.613606 6.125600 33 H 4.976696 6.014253 5.568021 2.731050 3.430613 34 H 4.736294 2.554481 4.532869 2.450175 1.971192 35 H 8.039512 2.585308 4.539378 6.106390 5.797555 36 H 3.755839 6.090999 2.197478 3.374687 3.660451 37 H 2.414237 9.140246 7.660979 5.190521 5.092239 38 H 4.382364 10.826151 8.803645 7.130586 7.041795 39 H 6.736330 12.822311 10.463089 9.411838 9.314377 40 H 7.149935 11.628968 8.228978 9.037173 9.019196 41 H 4.963955 9.352664 5.950307 6.595648 6.613767 42 H 4.915879 6.231126 2.319032 3.301511 4.064146 43 H 3.897557 6.723781 3.877107 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002194 6.929585 6.025704 0.000000 10 N 15.552042 14.357191 13.523184 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005694 15.516779 12 C 1.320104 2.205808 1.345778 6.787171 14.304040 13 C 3.592297 2.430270 1.440379 4.668413 12.104326 14 C 4.337902 3.386849 2.477434 3.777992 11.369492 15 C 4.484969 3.304200 2.947657 4.639168 12.053438 16 C 4.470642 3.855147 3.565065 5.562736 12.891978 17 C 5.183058 4.477078 4.553496 6.595260 13.669258 18 C 5.880427 4.693086 5.039282 6.837713 13.649386 19 C 5.869490 4.232942 4.611761 6.139593 12.896653 20 C 5.192123 3.494935 3.581882 5.041275 12.115056 21 C 5.764517 4.599176 3.765619 2.377565 9.926288 22 C 6.732476 5.833795 4.842904 1.341949 8.896676 23 C 8.441588 7.955559 6.796493 2.303928 7.769448 24 C 8.857436 8.011270 6.991061 1.335947 6.853958 25 C 10.280544 9.321493 8.355846 2.435663 5.383671 26 C 11.270614 10.483948 9.437958 3.713744 4.829004 27 C 12.590874 11.707810 10.706620 4.855437 3.506360 28 C 13.002565 11.894527 11.009359 5.056437 2.591693 29 C 12.161920 10.889837 10.103834 4.214263 3.508034 30 C 10.792638 9.567371 8.752561 2.829889 4.828951 31 C 14.407068 13.246935 12.392096 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955429 16.434179 33 H 2.151071 3.232179 2.132633 6.574533 13.992103 34 H 4.291783 4.220672 3.696644 5.770264 13.117534 35 H 6.712216 5.591908 6.049146 7.762003 14.317321 36 H 6.271099 4.752634 4.175318 2.554846 9.726231 37 H 9.156239 8.851436 7.640325 3.340645 7.706734 38 H 11.113702 10.541347 9.410440 4.073094 5.627621 39 H 13.385435 12.611172 11.562120 5.818470 3.488823 40 H 12.664007 11.238471 10.558011 4.853349 3.490832 41 H 10.203431 8.824273 8.115175 2.468842 5.647671 42 H 4.204827 2.496776 2.051474 4.772327 11.978516 43 H 3.976989 3.229433 2.076833 4.559655 11.819892 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317390 3.257583 1.548302 0.000000 15 C 4.177893 3.769913 2.560182 1.561686 0.000000 16 C 4.344711 3.973128 3.595996 2.563681 1.398169 17 C 4.845620 4.977191 4.736246 3.832179 2.395859 18 C 5.237744 5.729096 5.113540 4.359839 2.798180 19 C 5.075359 5.575573 4.446805 3.866744 2.434741 20 C 4.529487 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637787 2.492540 1.477722 2.423976 22 C 6.825359 5.510696 3.564624 2.565755 3.608870 23 C 8.804502 7.156593 5.616290 4.720522 5.829744 24 C 9.012885 7.592348 5.670548 4.786020 5.750366 25 C 10.377919 9.017932 6.991387 6.156782 7.027260 26 C 11.481988 9.981341 8.108454 7.287296 8.231247 27 C 12.749608 11.305159 9.345227 8.548278 9.428788 28 C 13.017838 11.747952 9.605628 8.834281 9.585305 29 C 12.061901 10.948841 8.689731 7.934473 8.579975 30 C 10.717966 9.578860 7.348143 6.561055 7.249271 31 C 14.392283 13.156236 10.978655 10.229297 10.939781 32 H 1.081783 3.132121 4.452899 5.275256 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164457 34 H 4.495372 3.750656 3.837857 2.795667 2.181848 35 H 6.026674 6.687187 6.189186 5.445186 3.883816 36 H 5.947940 5.246379 2.895134 2.195067 2.666983 37 H 9.627917 7.871375 6.526543 5.665853 6.792162 38 H 11.451936 9.813868 8.151078 7.331639 8.366292 39 H 13.614990 12.087477 10.224935 9.434114 10.358089 40 H 12.455953 11.492482 9.144185 8.431201 8.955911 41 H 10.017106 9.040678 6.715374 5.953418 6.518802 42 H 3.744260 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394990 2.720136 2.366862 1.369608 0.000000 21 C 3.541189 4.669938 4.969514 4.268219 2.992811 22 C 4.481048 5.646684 6.066916 5.478823 4.284282 23 C 6.414636 7.601908 8.201569 7.777141 6.647648 24 C 6.526769 7.604473 7.972096 7.378941 6.293468 25 C 7.832339 8.819866 9.068369 8.414755 7.409767 26 C 8.944875 9.968071 10.311531 9.730058 8.716896 27 C 10.171582 11.131210 11.384108 10.758509 9.803458 28 C 10.415795 11.274418 11.356409 10.634871 9.762467 29 C 9.484588 10.279726 10.246095 9.450769 8.620351 30 C 8.159934 9.012844 9.046615 8.269337 7.368944 31 C 11.775636 12.585910 12.607061 11.865940 11.047059 32 H 5.000520 5.241919 5.486745 5.394263 5.087049 33 H 4.300705 5.449001 6.348562 6.246558 5.236247 34 H 1.083690 2.129942 3.399044 3.891216 3.398469 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941960 4.849479 4.837432 3.896309 2.686480 37 H 7.271949 8.465400 9.144323 8.791266 7.676342 38 H 8.983168 10.074770 10.556872 10.065879 9.009096 39 H 11.048427 12.031765 12.345841 11.764386 10.798302 40 H 9.906739 10.604611 10.430601 9.569058 8.830645 41 H 7.503160 8.288323 8.207333 7.353803 6.492462 42 H 4.066162 5.018243 5.097703 4.181058 2.926680 43 H 4.459001 5.692811 6.155331 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726746 3.019093 2.506615 1.400876 27 C 7.219115 5.984557 4.403873 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621181 5.691925 4.221625 32 H 6.597217 7.805804 9.842996 10.006232 11.351949 33 H 4.647361 5.272124 6.604439 7.213953 8.658947 34 H 3.873381 4.587926 6.222896 6.566139 7.934766 35 H 6.005548 7.060667 9.142121 8.880187 9.914709 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943584 38 H 6.202786 4.841563 2.712818 2.746666 2.167436 39 H 8.153739 6.872808 5.057082 4.651609 3.403793 40 H 6.954514 6.191980 5.917818 4.623419 3.405013 41 H 4.477280 3.778332 4.072515 2.667565 2.149516 42 H 2.693495 3.888614 6.088763 5.900603 7.096772 43 H 2.770970 3.487049 5.207071 5.385758 6.700945 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487668 13.739083 13.958968 12.959263 11.629404 33 H 9.508103 10.859778 11.418591 10.730028 9.361358 34 H 8.930913 10.212548 10.597689 9.780845 8.437141 35 H 11.152652 12.179147 12.099198 10.973448 9.829100 36 H 6.252519 7.325334 7.314224 6.223272 4.923511 37 H 2.884884 4.218199 5.267032 5.308199 4.319899 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300893 9.451879 9.560786 8.541512 7.253616 43 H 7.710224 8.960903 9.317959 8.508392 7.182891 31 32 33 34 35 31 C 0.000000 32 H 15.319622 0.000000 33 H 12.837294 4.164441 0.000000 34 H 11.983961 5.223551 3.852235 0.000000 35 H 13.306186 6.127077 7.329622 4.260525 0.000000 36 H 8.631924 6.781922 5.425936 4.510732 5.821342 37 H 6.598477 10.681992 7.213086 6.970216 10.069051 38 H 4.576446 12.487332 9.237017 8.839109 11.425749 39 H 2.672267 14.623636 11.576025 11.020445 13.141326 40 H 2.674152 13.303235 11.360613 10.303526 11.100518 41 H 4.593663 10.882747 8.935308 7.895430 8.977391 42 H 10.884591 4.586778 3.829323 4.541468 6.136479 43 H 10.692795 5.131888 2.758350 4.519479 7.238478 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607792 2.211026 0.000000 39 H 8.326328 4.659039 2.450596 0.000000 40 H 6.547832 6.333918 4.960889 4.306018 0.000000 41 H 4.114862 4.805119 4.303109 4.959284 2.478255 42 H 2.668564 7.062678 8.474434 10.385475 8.879471 43 H 3.314976 6.034951 7.672999 9.783318 9.040146 41 42 43 41 H 0.000000 42 H 6.513383 0.000000 43 H 6.670140 1.782829 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): 0.3167426 0.0585090 0.0553884 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 2805.6454687787 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 970. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2587 1220. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000237 0.000000090 0.000000184 2 9 -0.000001533 -0.000000492 0.000000711 3 9 -0.000000606 -0.000000224 -0.000000470 4 8 -0.000000523 -0.000000136 -0.000000012 5 1 -0.000000560 -0.000000182 0.000000262 6 7 -0.000001448 -0.000000448 -0.000000710 7 7 -0.000001242 -0.000000385 -0.000000849 8 7 -0.000000937 -0.000000330 -0.000000694 9 7 0.000000533 0.000000182 0.000000030 10 7 0.000002550 0.000000825 0.000000480 11 6 -0.000001556 -0.000000547 -0.000000828 12 6 -0.000001182 -0.000000381 -0.000000630 13 6 -0.000000623 -0.000000196 -0.000000607 14 6 -0.000000441 -0.000000223 -0.000000196 15 6 -0.000000781 -0.000000242 0.000000045 16 6 -0.000001029 -0.000000351 0.000000300 17 6 -0.000001276 -0.000000393 0.000000440 18 6 -0.000001261 -0.000000372 0.000000356 19 6 -0.000001070 -0.000000394 -0.000000006 20 6 -0.000000780 -0.000000209 -0.000000147 21 6 -0.000000114 0.000000017 -0.000000214 22 6 0.000000133 0.000000006 0.000000086 23 6 0.000000708 0.000000213 0.000000271 24 6 0.000000811 0.000000254 0.000000272 25 6 0.000001145 0.000000408 0.000000256 26 6 0.000001457 0.000000483 0.000000415 27 6 0.000001804 0.000000566 0.000000470 28 6 0.000001892 0.000000597 0.000000376 29 6 0.000001612 0.000000532 0.000000236 30 6 0.000001243 0.000000381 0.000000181 31 6 0.000002229 0.000000752 0.000000509 32 1 -0.000001807 -0.000000596 -0.000000914 33 1 -0.000000973 -0.000000325 -0.000000508 34 1 -0.000001060 -0.000000335 0.000000388 35 1 -0.000001476 -0.000000474 0.000000485 36 1 -0.000000071 -0.000000021 -0.000000226 37 1 0.000000830 0.000000259 0.000000411 38 1 0.000001393 0.000000475 0.000000501 39 1 0.000002039 0.000000668 0.000000579 40 1 0.000001646 0.000000540 0.000000193 41 1 0.000001014 0.000000329 0.000000099 42 1 -0.000000540 -0.000000181 -0.000000800 43 1 -0.000000384 -0.000000140 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002550 RMS 0.000000792 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 0.000000023 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 25 93 DE= 3.14D-11 DEPred=-8.37D-12 R=-3.75D+00 Trust test=-3.75D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 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 --- 0.00072 0.00262 0.00368 0.00515 0.00675 Eigenvalues --- 0.01149 0.01509 0.01558 0.01717 0.01799 Eigenvalues --- 0.01804 0.01846 0.01957 0.02073 0.02080 Eigenvalues --- 0.02101 0.02125 0.02139 0.02146 0.02181 Eigenvalues --- 0.02185 0.02190 0.02211 0.02219 0.02271 Eigenvalues --- 0.02392 0.02425 0.02478 0.02498 0.02508 Eigenvalues --- 0.02560 0.03772 0.04814 0.05003 0.05495 Eigenvalues --- 0.05624 0.06319 0.06669 0.07095 0.07384 Eigenvalues --- 0.07761 0.08491 0.09318 0.11242 0.12769 Eigenvalues --- 0.14928 0.15706 0.15750 0.15893 0.15996 Eigenvalues --- 0.16000 0.16003 0.16013 0.16058 0.16154 Eigenvalues --- 0.16217 0.16302 0.18927 0.21719 0.22073 Eigenvalues --- 0.22667 0.22991 0.23258 0.23725 0.23811 Eigenvalues --- 0.23894 0.24112 0.24268 0.24836 0.24965 Eigenvalues --- 0.25114 0.25265 0.25851 0.26235 0.26283 Eigenvalues --- 0.27657 0.28442 0.32087 0.33430 0.34295 Eigenvalues --- 0.34486 0.34775 0.34984 0.35240 0.35345 Eigenvalues --- 0.35365 0.35379 0.35452 0.35555 0.35830 Eigenvalues --- 0.35902 0.35997 0.36409 0.36931 0.40082 Eigenvalues --- 0.40724 0.40851 0.41356 0.42094 0.42547 Eigenvalues --- 0.43354 0.44292 0.44902 0.45727 0.45965 Eigenvalues --- 0.46694 0.46795 0.47008 0.47977 0.48863 Eigenvalues --- 0.49650 0.50716 0.51937 0.52463 0.52666 Eigenvalues --- 0.53761 0.54124 0.54523 0.55796 0.57310 Eigenvalues --- 0.60028 0.65855 1.26664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.09751252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42709 0.57291 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 -0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 -0.00000 0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 -0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 -0.00000 0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 -0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 -0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 -0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 -0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 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0.00000 0.07048 D59 3.13790 0.00000 -0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 -0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 -0.00000 0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 -0.00000 -0.00000 -0.00000 -3.13903 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 -0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 -0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 -0.00000 -0.00000 -0.00000 -0.00000 -0.04073 D71 0.08283 -0.00000 0.00001 0.00000 0.00001 0.08284 D72 -3.11797 0.00000 0.00001 0.00000 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 -0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 -0.00000 0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09275 -0.00000 -0.00004 0.00000 -0.00004 -3.09279 D80 0.04964 -0.00000 -0.00004 0.00000 -0.00004 0.04960 D81 0.05913 -0.00000 -0.00004 0.00000 -0.00004 0.05909 D82 -3.08166 -0.00000 -0.00004 0.00000 -0.00004 -3.08170 D83 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 -0.00000 0.00000 -0.00000 0.00725 D85 0.00218 0.00000 -0.00000 -0.00000 -0.00000 0.00218 D86 -3.13514 -0.00000 -0.00000 0.00000 -0.00000 -3.13515 D87 3.13886 0.00000 -0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 -0.00000 0.00000 3.13671 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13931 D98 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 -0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.039086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200631 5.357082 7.722679 2 9 0 -0.350328 7.417673 1.470749 3 9 0 2.953034 10.149579 4.813953 4 8 0 2.730514 5.925538 5.047785 5 1 0 1.785863 5.732433 4.980418 6 7 0 5.157763 6.088618 1.631129 7 7 0 4.905914 8.150338 2.525104 8 7 0 4.746081 7.199313 3.470548 9 7 0 1.883078 7.727620 8.746274 10 7 0 -0.105864 9.147191 15.942162 11 6 0 5.151228 7.434030 1.443933 12 6 0 4.894560 5.980229 2.920180 13 6 0 4.414734 7.548953 4.827991 14 6 0 2.915055 7.316999 5.135231 15 6 0 2.014598 8.094479 4.123516 16 6 0 1.193859 7.391056 3.236688 17 6 0 0.433601 8.105358 2.323386 18 6 0 0.416633 9.500920 2.307411 19 6 0 1.256354 10.198351 3.160837 20 6 0 2.045559 9.486271 4.024506 21 6 0 2.563430 7.842090 6.471009 22 6 0 2.206545 7.121618 7.593470 23 6 0 1.769022 5.504592 9.340600 24 6 0 1.643030 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069446 6.427817 12.128643 27 6 0 0.715375 6.893326 13.384776 28 6 0 0.558099 8.269106 13.595890 29 6 0 0.758879 9.171606 12.542467 30 6 0 1.112197 8.695746 11.291217 31 6 0 0.191982 8.753359 14.890242 32 1 0 5.338803 7.900881 0.486268 33 1 0 4.803954 5.067564 3.491069 34 1 0 1.168697 6.308310 3.199116 35 1 0 -0.299764 9.996165 1.651403 36 1 0 2.577581 8.920123 6.596196 37 1 0 1.618274 4.621558 9.947180 38 1 0 1.190698 5.359526 11.987085 39 1 0 0.561427 6.197749 14.202219 40 1 0 0.636733 10.236137 12.709724 41 1 0 1.268899 9.385408 10.469552 42 1 0 4.668679 8.597139 4.970094 43 1 0 4.999623 6.932014 5.514442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059749 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440847 4.571781 0.966537 0.000000 6 N 6.810782 5.668437 5.610936 4.194242 4.765954 7 N 6.491196 5.410780 3.612414 4.005749 4.648608 8 N 5.287131 5.479074 3.704568 2.858792 3.632401 9 N 2.601545 7.616918 4.740659 4.200533 4.262851 10 N 9.340490 14.576446 11.584416 11.709464 11.636109 11 C 7.241712 5.501645 4.854204 4.595993 5.169898 12 C 5.541621 5.628138 4.973870 3.035257 3.737643 13 C 4.252737 5.830448 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525696 3.617749 2.362372 2.463963 2.523066 16 C 5.027400 2.346010 3.632067 2.790900 2.478325 17 C 6.310926 1.347013 4.090148 4.177293 3.810408 18 C 7.048346 2.372372 3.624479 5.064292 4.818844 19 C 6.718627 3.629048 2.369366 4.898026 4.851358 20 C 5.545335 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802819 2.867426 2.393043 2.697614 22 C 1.769270 6.641759 4.177501 2.861060 2.989122 23 C 1.680987 8.371743 6.593052 4.419268 4.366164 24 C 2.560208 8.510933 6.059648 4.890891 4.877310 25 C 3.989390 9.733950 7.067454 6.350243 6.312805 26 C 4.673176 10.797512 8.420458 7.290404 7.217612 27 C 6.051890 11.973082 9.437654 8.631502 8.551424 28 C 6.758137 12.188898 9.294855 9.125887 9.064683 29 C 6.313447 11.264527 8.093250 8.402058 8.370615 30 C 5.006579 10.010696 6.888924 7.019505 7.004373 31 C 8.181890 13.496701 10.540609 10.550577 10.481940 32 H 8.287622 5.793867 5.429308 5.613607 6.125596 33 H 4.976709 6.014259 5.568016 2.731050 3.430610 34 H 4.736280 2.554480 4.532870 2.450177 1.971184 35 H 8.039494 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197480 3.374687 3.660455 37 H 2.414237 9.140215 7.660981 5.190522 5.092235 38 H 4.382366 10.826082 8.803651 7.130589 7.041780 39 H 6.736331 12.822240 10.463092 9.411839 9.314364 40 H 7.149936 11.628955 8.228970 9.037174 9.019203 41 H 4.963955 9.352664 5.950300 6.595649 6.613779 42 H 4.915888 6.231130 2.319028 3.301511 4.064145 43 H 3.897574 6.723785 3.877104 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002199 6.929588 6.025710 0.000000 10 N 15.552052 14.357197 13.523194 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516785 12 C 1.320105 2.205808 1.345778 6.787177 14.304053 13 C 3.592297 2.430270 1.440379 4.668421 12.104337 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639158 12.053422 16 C 4.470649 3.855154 3.565071 5.562718 12.891949 17 C 5.183066 4.477086 4.553502 6.595239 13.669218 18 C 5.880432 4.693092 5.039286 6.837692 13.649344 19 C 5.869490 4.232943 4.611762 6.139577 12.896622 20 C 5.192120 3.494933 3.581880 5.041266 12.115038 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732480 5.833798 4.842909 1.341949 8.896676 23 C 8.441600 7.955568 6.796505 2.303928 7.769449 24 C 8.857445 8.011277 6.991071 1.335947 6.853958 25 C 10.280554 9.321500 8.355857 2.435663 5.383672 26 C 11.270634 10.483966 9.437980 3.713745 4.829004 27 C 12.590893 11.707826 10.706640 4.855438 3.506360 28 C 13.002575 11.894534 11.009370 5.056437 2.591693 29 C 12.161921 10.889833 10.103833 4.214262 3.508034 30 C 10.792638 9.567367 8.752559 2.829887 4.828951 31 C 14.407078 13.246941 12.392106 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574542 13.992119 34 H 4.291795 4.220682 3.696653 5.770247 13.117507 35 H 6.712223 5.591915 6.049150 7.761978 14.317268 36 H 6.271097 4.752631 4.175315 2.554845 9.726228 37 H 9.156252 8.851445 7.640338 3.340646 7.706738 38 H 11.113731 10.541374 9.410472 4.073096 5.627620 39 H 13.385460 12.611194 11.562147 5.818471 3.488823 40 H 12.664000 11.238459 10.558003 4.853346 3.490832 41 H 10.203421 8.824258 8.115163 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772335 11.978527 43 H 3.976989 3.229433 2.076833 4.559669 11.819914 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548301 0.000000 15 C 4.177895 3.769914 2.560183 1.561687 0.000000 16 C 4.344720 3.973134 3.595999 2.563682 1.398170 17 C 4.845629 4.977197 4.736250 3.832180 2.395859 18 C 5.237749 5.729100 5.113543 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825362 5.510702 3.564631 2.565755 3.608862 23 C 8.804511 7.156607 5.616302 4.720524 5.829734 24 C 9.012892 7.592359 5.670560 4.786020 5.750354 25 C 10.377927 9.017944 6.991399 6.156783 7.027246 26 C 11.482005 9.981364 8.108478 7.287299 8.231229 27 C 12.749623 11.305181 9.345249 8.548280 9.428769 28 C 13.017844 11.747964 9.605640 8.834280 9.585289 29 C 12.061898 10.948843 8.689731 7.934470 8.579964 30 C 10.717962 9.578861 7.348141 6.561052 7.249262 31 C 14.392289 13.156249 10.978667 10.229296 10.939764 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495383 3.750666 3.837863 2.795669 2.181849 35 H 6.026682 6.687192 6.189189 5.445186 3.883816 36 H 5.947937 5.246377 2.895132 2.195067 2.666981 37 H 9.627927 7.871389 6.526556 5.665853 6.792151 38 H 11.451962 9.813900 8.151112 7.331645 8.366272 39 H 13.615012 12.087505 10.224964 9.434117 10.358067 40 H 12.455943 11.492477 9.144177 8.431196 8.955903 41 H 10.017093 9.040668 6.715360 5.953413 6.518799 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541184 4.669932 4.969508 4.268214 2.992808 22 C 4.481035 5.646669 6.066902 5.478813 4.284275 23 C 6.414616 7.601884 8.201546 7.777125 6.647639 24 C 6.526748 7.604447 7.972070 7.378922 6.293458 25 C 7.832315 8.819835 9.068338 8.414732 7.409754 26 C 8.944840 9.968024 10.311485 9.730026 8.716879 27 C 10.171547 11.131162 11.384060 10.758475 9.803439 28 C 10.415768 11.274382 11.356371 10.634843 9.762450 29 C 9.484571 10.279705 10.246071 9.450750 8.620338 30 C 8.159921 9.012827 9.046596 8.269322 7.368934 31 C 11.775608 12.585871 12.607020 11.865910 11.047042 32 H 5.000529 5.241929 5.486751 5.394263 5.087046 33 H 4.300710 5.449005 6.348565 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849475 4.837428 3.896306 2.686478 37 H 7.271928 8.465374 9.144298 8.791249 7.676333 38 H 8.983127 10.074715 10.556819 10.065843 9.009078 39 H 11.048385 12.031708 12.345784 11.764347 10.798282 40 H 9.906729 10.604599 10.430586 9.569044 8.830635 41 H 7.503158 8.288322 8.207329 7.353798 6.492457 42 H 4.066166 5.018247 5.097706 4.181059 2.926679 43 H 4.459004 5.692814 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726748 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548943 4.971854 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805806 9.843004 10.006238 11.351955 33 H 4.647363 5.272131 6.604455 7.213967 8.658961 34 H 3.873377 4.587914 6.222876 6.566119 7.934743 35 H 6.005541 7.060650 9.142093 8.880156 9.914671 36 H 1.085371 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202791 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872810 5.057083 4.651610 3.403793 40 H 6.954509 6.191978 5.917820 4.623419 3.405013 41 H 4.477275 3.778329 4.072516 2.667565 2.149516 42 H 2.693496 3.888621 6.088776 5.900614 7.096784 43 H 2.770973 3.487061 5.207092 5.385778 6.700967 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487682 13.739096 13.958973 12.959259 11.629399 33 H 9.508129 10.859804 11.418607 10.730033 9.361361 34 H 8.930878 10.212513 10.597664 9.780830 8.437129 35 H 11.152596 12.179087 12.099151 10.973418 9.829076 36 H 6.252522 7.325335 7.314222 6.223268 4.923506 37 H 2.884885 4.218202 5.267036 5.308203 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300919 9.451903 9.560797 8.541510 7.253612 43 H 7.710263 8.960940 9.317981 8.508398 7.182894 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837310 4.164441 0.000000 34 H 11.983934 5.223563 3.852244 0.000000 35 H 13.306135 6.127087 7.329626 4.260525 0.000000 36 H 8.631922 6.781919 5.425935 4.510730 5.821337 37 H 6.598481 10.682001 7.213103 6.970195 10.069021 38 H 4.576446 12.487356 9.237054 8.839066 11.425683 39 H 2.672267 14.623655 11.576057 11.020403 13.141256 40 H 2.674152 13.303224 11.360611 10.303518 11.100499 41 H 4.593663 10.882733 8.935302 7.895430 8.977387 42 H 10.884602 4.586778 3.829323 4.541474 6.136482 43 H 10.692817 5.131888 2.758351 4.519484 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607797 2.211025 0.000000 39 H 8.326331 4.659041 2.450596 0.000000 40 H 6.547825 6.333922 4.960889 4.306018 0.000000 41 H 4.114854 4.805123 4.303109 4.959284 2.478255 42 H 2.668561 7.062691 8.474471 10.385506 8.879459 43 H 3.314975 6.034973 7.673053 9.783364 9.040140 41 42 43 41 H 0.000000 42 H 6.513364 0.000000 43 H 6.670124 1.782829 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): 0.3167419 0.0585090 0.0553885 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 2805.6457771954 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3013. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1779 1274. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3013. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1099 490. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000217 0.000000067 0.000000204 2 9 -0.000001531 -0.000000488 0.000000721 3 9 -0.000000582 -0.000000191 -0.000000450 4 8 -0.000000531 -0.000000170 -0.000000008 5 1 -0.000000546 -0.000000174 0.000000277 6 7 -0.000001486 -0.000000514 -0.000000709 7 7 -0.000001234 -0.000000416 -0.000000814 8 7 -0.000000967 -0.000000327 -0.000000697 9 7 0.000000516 0.000000158 0.000000073 10 7 0.000002548 0.000000830 0.000000503 11 6 -0.000001537 -0.000000486 -0.000000824 12 6 -0.000001132 -0.000000359 -0.000000612 13 6 -0.000000581 -0.000000196 -0.000000629 14 6 -0.000000508 -0.000000168 -0.000000183 15 6 -0.000000789 -0.000000247 -0.000000021 16 6 -0.000001026 -0.000000317 0.000000294 17 6 -0.000001289 -0.000000407 0.000000447 18 6 -0.000001303 -0.000000443 0.000000305 19 6 -0.000001038 -0.000000301 0.000000024 20 6 -0.000000798 -0.000000291 -0.000000134 21 6 -0.000000123 -0.000000047 -0.000000115 22 6 0.000000197 0.000000079 0.000000019 23 6 0.000000675 0.000000227 0.000000300 24 6 0.000000792 0.000000260 0.000000199 25 6 0.000001172 0.000000370 0.000000273 26 6 0.000001471 0.000000480 0.000000417 27 6 0.000001825 0.000000605 0.000000473 28 6 0.000001882 0.000000621 0.000000390 29 6 0.000001579 0.000000510 0.000000263 30 6 0.000001225 0.000000411 0.000000201 31 6 0.000002253 0.000000725 0.000000426 32 1 -0.000001803 -0.000000595 -0.000000927 33 1 -0.000000970 -0.000000318 -0.000000516 34 1 -0.000001048 -0.000000335 0.000000397 35 1 -0.000001468 -0.000000468 0.000000469 36 1 -0.000000085 -0.000000034 -0.000000240 37 1 0.000000847 0.000000282 0.000000420 38 1 0.000001425 0.000000466 0.000000478 39 1 0.000002053 0.000000669 0.000000577 40 1 0.000001636 0.000000528 0.000000184 41 1 0.000001002 0.000000327 0.000000085 42 1 -0.000000542 -0.000000187 -0.000000797 43 1 -0.000000397 -0.000000134 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002548 RMS 0.000000792 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 0.000000009 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 25 94 DE= -2.23D-11 DEPred=-1.04D-11 R= 2.14D+00 Trust test= 2.14D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 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 --- 0.00069 0.00239 0.00376 0.00519 0.00693 Eigenvalues --- 0.01150 0.01505 0.01558 0.01717 0.01798 Eigenvalues --- 0.01800 0.01846 0.01951 0.02073 0.02080 Eigenvalues --- 0.02096 0.02126 0.02139 0.02146 0.02181 Eigenvalues --- 0.02183 0.02190 0.02211 0.02219 0.02267 Eigenvalues --- 0.02390 0.02426 0.02479 0.02496 0.02508 Eigenvalues --- 0.02553 0.03769 0.04809 0.05007 0.05506 Eigenvalues --- 0.05735 0.06326 0.06671 0.07087 0.07388 Eigenvalues --- 0.07760 0.08491 0.09322 0.11269 0.12791 Eigenvalues --- 0.15008 0.15714 0.15751 0.15898 0.16000 Eigenvalues --- 0.16000 0.16003 0.16016 0.16058 0.16159 Eigenvalues --- 0.16221 0.16310 0.18955 0.21693 0.22074 Eigenvalues --- 0.22683 0.22993 0.23267 0.23727 0.23819 Eigenvalues --- 0.23897 0.24115 0.24270 0.24841 0.24965 Eigenvalues --- 0.25118 0.25270 0.25853 0.26225 0.26293 Eigenvalues --- 0.27654 0.28457 0.32081 0.33468 0.34301 Eigenvalues --- 0.34490 0.34785 0.34986 0.35241 0.35346 Eigenvalues --- 0.35365 0.35380 0.35452 0.35555 0.35832 Eigenvalues --- 0.35904 0.36001 0.36421 0.36941 0.40096 Eigenvalues --- 0.40702 0.40865 0.41382 0.42090 0.42548 Eigenvalues --- 0.43353 0.44343 0.44900 0.45733 0.45976 Eigenvalues --- 0.46694 0.46792 0.47021 0.47972 0.48898 Eigenvalues --- 0.49654 0.50766 0.51910 0.52475 0.52669 Eigenvalues --- 0.53782 0.54132 0.54525 0.55800 0.57317 Eigenvalues --- 0.60032 0.65872 1.26680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.54275214D-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: 0.65130 0.34870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 0.00000 3.34344 R2 3.17660 -0.00000 -0.00000 0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49464 0.00000 -0.00000 0.00000 -0.00000 2.49464 R9 2.55208 -0.00000 -0.00000 0.00000 -0.00000 2.55208 R10 2.49430 0.00000 -0.00000 0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 0.00000 2.54315 R12 2.72192 -0.00000 -0.00000 0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 0.00000 2.53592 R14 2.52457 -0.00000 -0.00000 0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 -0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 0.00000 2.05570 R20 2.06484 -0.00000 -0.00000 0.00000 -0.00000 2.06484 R21 2.95116 0.00000 -0.00000 0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 0.00000 2.79249 R23 2.64216 -0.00000 -0.00000 0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 -0.00000 0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 -0.00000 0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 -0.00000 0.00000 2.61840 R29 2.06044 0.00000 -0.00000 0.00000 -0.00000 2.06044 R30 2.58818 0.00000 -0.00000 0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 -0.00000 0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 -0.00000 0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 -0.00000 0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 -0.00000 0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 -0.00000 0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 -0.00000 0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 0.00000 2.64702 R41 2.04906 -0.00000 -0.00000 0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61637 -0.00000 -0.00000 0.00000 0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 A1 1.55443 -0.00000 -0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 -0.00000 0.00000 -0.00000 1.90737 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 -0.00000 0.00000 1.78572 A5 1.91617 0.00000 -0.00000 0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 0.00000 2.25323 A8 1.95708 -0.00000 -0.00000 0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 -0.00000 0.00000 -0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 0.00000 0.00000 -0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 -0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 -0.00000 0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 0.00000 1.87895 A17 1.90908 -0.00000 -0.00000 0.00000 -0.00000 1.90908 A18 1.92255 0.00000 -0.00000 0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 -0.00000 0.00000 1.91454 A21 1.83691 -0.00000 -0.00000 0.00000 -0.00000 1.83691 A22 1.95695 0.00000 -0.00000 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-0.00361 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13931 -0.00000 -0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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=-2.142184D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200625 5.357082 7.722678 2 9 0 -0.350321 7.417680 1.470740 3 9 0 2.953035 10.149580 4.813954 4 8 0 2.730507 5.925538 5.047784 5 1 0 1.785856 5.732436 4.980417 6 7 0 5.157763 6.088613 1.631133 7 7 0 4.905917 8.150334 2.525107 8 7 0 4.746079 7.199310 3.470551 9 7 0 1.883075 7.727620 8.746274 10 7 0 -0.105858 9.147188 15.942166 11 6 0 5.151231 7.434026 1.443937 12 6 0 4.894557 5.980225 2.920183 13 6 0 4.414731 7.548950 4.827993 14 6 0 2.915051 7.316999 5.135231 15 6 0 2.014598 8.094481 4.123513 16 6 0 1.193860 7.391060 3.236683 17 6 0 0.433606 8.105364 2.323379 18 6 0 0.416640 9.500925 2.307404 19 6 0 1.256359 10.198355 3.160833 20 6 0 2.045561 9.486274 4.024504 21 6 0 2.563425 7.842090 6.471008 22 6 0 2.206540 7.121618 7.593470 23 6 0 1.769018 5.504592 9.340600 24 6 0 1.643028 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069464 6.427818 12.128648 27 6 0 0.715394 6.893326 13.384782 28 6 0 0.558102 8.269105 13.595893 29 6 0 0.758864 9.171604 12.542466 30 6 0 1.112181 8.695744 11.291214 31 6 0 0.191987 8.753357 14.890245 32 1 0 5.338809 7.900876 0.486272 33 1 0 4.803948 5.067561 3.491072 34 1 0 1.168696 6.308314 3.199110 35 1 0 -0.299754 9.996172 1.651394 36 1 0 2.577577 8.920124 6.596196 37 1 0 1.618269 4.621558 9.947179 38 1 0 1.190729 5.359528 11.987093 39 1 0 0.561461 6.197749 14.202228 40 1 0 0.636706 10.236134 12.709720 41 1 0 1.268869 9.385406 10.469546 42 1 0 4.668678 8.597136 4.970097 43 1 0 4.999617 6.932010 5.514445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059754 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440848 4.571781 0.966537 0.000000 6 N 6.810780 5.668433 5.610938 4.194242 4.765955 7 N 6.491194 5.410777 3.612416 4.005749 4.648608 8 N 5.287128 5.479072 3.704570 2.858792 3.632401 9 N 2.601545 7.616924 4.740659 4.200532 4.262851 10 N 9.340490 14.576458 11.584416 11.709464 11.636110 11 C 7.241710 5.501642 4.854206 4.595993 5.169899 12 C 5.541618 5.628135 4.973871 3.035257 3.737644 13 C 4.252734 5.830447 2.983291 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525698 3.617749 2.362372 2.463963 2.523066 16 C 5.027404 2.346010 3.632066 2.790900 2.478326 17 C 6.310930 1.347013 4.090148 4.177293 3.810409 18 C 7.048349 2.372372 3.624479 5.064292 4.818844 19 C 6.718630 3.629048 2.369366 4.898026 4.851359 20 C 5.545337 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802821 2.867426 2.393043 2.697614 22 C 1.769270 6.641763 4.177501 2.861060 2.989122 23 C 1.680987 8.371750 6.593051 4.419268 4.366165 24 C 2.560208 8.510941 6.059647 4.890891 4.877311 25 C 3.989390 9.733959 7.067453 6.350242 6.312806 26 C 4.673175 10.797528 8.420457 7.290403 7.217616 27 C 6.051890 11.973099 9.437653 8.631502 8.551427 28 C 6.758137 12.188908 9.294855 9.125887 9.064684 29 C 6.313447 11.264531 8.093251 8.402058 8.370614 30 C 5.006579 10.010699 6.888925 7.019505 7.004371 31 C 8.181890 13.496712 10.540610 10.550577 10.481940 32 H 8.287620 5.793863 5.429311 5.613607 6.125597 33 H 4.976706 6.014257 5.568017 2.731050 3.430610 34 H 4.736284 2.554481 4.532870 2.450176 1.971186 35 H 8.039499 2.585308 4.539378 6.106391 5.797552 36 H 3.755838 6.090996 2.197479 3.374687 3.660454 37 H 2.414237 9.140223 7.660980 5.190522 5.092236 38 H 4.382366 10.826103 8.803649 7.130588 7.041786 39 H 6.736331 12.822261 10.463091 9.411839 9.314369 40 H 7.149935 11.628954 8.228972 9.037173 9.019200 41 H 4.963955 9.352660 5.950302 6.595648 6.613774 42 H 4.915886 6.231129 2.319029 3.301511 4.064145 43 H 3.897570 6.723784 3.877105 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002197 6.929588 6.025709 0.000000 10 N 15.552050 14.357196 13.523192 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516783 12 C 1.320104 2.205808 1.345778 6.787176 14.304050 13 C 3.592297 2.430270 1.440379 4.668419 12.104335 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484970 3.304202 2.947657 4.639160 12.053426 16 C 4.470647 3.855152 3.565070 5.562723 12.891956 17 C 5.183064 4.477084 4.553501 6.595244 13.669228 18 C 5.880431 4.693091 5.039285 6.837697 13.649354 19 C 5.869490 4.232943 4.611761 6.139581 12.896629 20 C 5.192121 3.494933 3.581880 5.041268 12.115042 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732479 5.833797 4.842908 1.341949 8.896676 23 C 8.441597 7.955566 6.796502 2.303928 7.769449 24 C 8.857443 8.011275 6.991068 1.335947 6.853958 25 C 10.280551 9.321498 8.355854 2.435663 5.383672 26 C 11.270628 10.483960 9.437973 3.713744 4.829004 27 C 12.590888 11.707821 10.706635 4.855437 3.506360 28 C 13.002573 11.894532 11.009367 5.056437 2.591693 29 C 12.161921 10.889835 10.103835 4.214262 3.508034 30 C 10.792639 9.567369 8.752561 2.829887 4.828951 31 C 14.407076 13.246939 12.392104 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574539 13.992115 34 H 4.291792 4.220679 3.696650 5.770251 13.117514 35 H 6.712222 5.591914 6.049149 7.761984 14.317281 36 H 6.271098 4.752632 4.175316 2.554846 9.726229 37 H 9.156249 8.851443 7.640335 3.340646 7.706737 38 H 11.113722 10.541366 9.410462 4.073096 5.627621 39 H 13.385453 12.611187 11.562139 5.818470 3.488823 40 H 12.664003 11.238464 10.558006 4.853347 3.490832 41 H 10.203425 8.824264 8.115168 2.468840 5.647671 42 H 4.204827 2.496776 2.051474 4.772333 11.978525 43 H 3.976989 3.229433 2.076833 4.559666 11.819909 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560183 1.561687 0.000000 16 C 4.344718 3.973132 3.595998 2.563681 1.398169 17 C 4.845627 4.977195 4.736249 3.832179 2.395859 18 C 5.237748 5.729099 5.113542 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423973 22 C 6.825362 5.510701 3.564629 2.565755 3.608864 23 C 8.804509 7.156603 5.616299 4.720523 5.829736 24 C 9.012890 7.592356 5.670557 4.786020 5.750357 25 C 10.377925 9.017941 6.991396 6.156783 7.027250 26 C 11.482000 9.981357 8.108471 7.287298 8.231234 27 C 12.749619 11.305175 9.345243 8.548279 9.428775 28 C 13.017843 11.747961 9.605637 8.834281 9.585293 29 C 12.061899 10.948844 8.689733 7.934471 8.579966 30 C 10.717964 9.578861 7.348143 6.561053 7.249263 31 C 14.392288 13.156246 10.978664 10.229296 10.939768 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495380 3.750664 3.837862 2.795668 2.181849 35 H 6.026680 6.687191 6.189188 5.445186 3.883816 36 H 5.947938 5.246377 2.895133 2.195067 2.666982 37 H 9.627925 7.871386 6.526553 5.665853 6.792154 38 H 11.451954 9.813891 8.151102 7.331643 8.366278 39 H 13.615006 12.087497 10.224956 9.434116 10.358074 40 H 12.455947 11.492480 9.144181 8.431197 8.955903 41 H 10.017098 9.040672 6.715366 5.953414 6.518798 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541185 4.669933 4.969509 4.268215 2.992809 22 C 4.481039 5.646673 6.066905 5.478815 4.284277 23 C 6.414621 7.601890 8.201552 7.777129 6.647642 24 C 6.526753 7.604454 7.972076 7.378927 6.293460 25 C 7.832321 8.819843 9.068346 8.414738 7.409757 26 C 8.944850 9.968038 10.311498 9.730035 8.716884 27 C 10.171557 11.131176 11.384073 10.758484 9.803444 28 C 10.415775 11.274390 11.356380 10.634850 9.762454 29 C 9.484574 10.279708 10.246075 9.450753 8.620341 30 C 8.159923 9.012829 9.046598 8.269324 7.368936 31 C 11.775614 12.585881 12.607030 11.865917 11.047046 32 H 5.000527 5.241926 5.486750 5.394263 5.087047 33 H 4.300708 5.449004 6.348564 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941958 4.849476 4.837429 3.896307 2.686478 37 H 7.271934 8.465380 9.144304 8.791253 7.676335 38 H 8.983140 10.074732 10.556835 10.065854 9.009084 39 H 11.048398 12.031725 12.345800 11.764358 10.798288 40 H 9.906729 10.604599 10.430586 9.569045 8.830636 41 H 7.503156 8.288318 8.207326 7.353797 6.492457 42 H 4.066165 5.018246 5.097705 4.181059 2.926679 43 H 4.459003 5.692813 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805806 9.843002 10.006236 11.351954 33 H 4.647362 5.272129 6.604451 7.213964 8.658958 34 H 3.873378 4.587917 6.222881 6.566124 7.934749 35 H 6.005543 7.060654 9.142100 8.880163 9.914680 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202790 4.841566 2.712819 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954510 6.191979 5.917819 4.623419 3.405013 41 H 4.477277 3.778330 4.072516 2.667565 2.149516 42 H 2.693495 3.888619 6.088773 5.900611 7.096781 43 H 2.770973 3.487058 5.207087 5.385773 6.700962 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487678 13.739092 13.958972 12.959261 11.629401 33 H 9.508122 10.859797 11.418603 10.730033 9.361361 34 H 8.930888 10.212523 10.597670 9.780833 8.437131 35 H 11.152612 12.179103 12.099162 10.973423 9.829080 36 H 6.252521 7.325335 7.314223 6.223269 4.923508 37 H 2.884885 4.218201 5.267035 5.308202 4.319901 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300912 9.451896 9.560795 8.541512 7.253615 43 H 7.710252 8.960930 9.317976 8.508398 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837306 4.164441 0.000000 34 H 11.983940 5.223560 3.852241 0.000000 35 H 13.306147 6.127084 7.329625 4.260525 0.000000 36 H 8.631923 6.781920 5.425935 4.510731 5.821338 37 H 6.598480 10.681999 7.213098 6.970201 10.069029 38 H 4.576446 12.487349 9.237043 8.839079 11.425703 39 H 2.672267 14.623650 11.576048 11.020416 13.141276 40 H 2.674152 13.303228 11.360613 10.303518 11.100500 41 H 4.593663 10.882738 8.935305 7.895427 8.977384 42 H 10.884599 4.586778 3.829323 4.541472 6.136481 43 H 10.692812 5.131888 2.758351 4.519483 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607795 2.211026 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547827 6.333921 4.960889 4.306018 0.000000 41 H 4.114857 4.805121 4.303109 4.959284 2.478255 42 H 2.668562 7.062688 8.474460 10.385497 8.879464 43 H 3.314975 6.034968 7.673037 9.783350 9.040144 41 42 43 41 H 0.000000 42 H 6.513372 0.000000 43 H 6.670132 1.782829 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): 0.3167421 0.0585090 0.0553885 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 2805.6457052701 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1765. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1765. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 2449 2226. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 4 cycles NFock= 4 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 0.000000210 0.000000091 0.000000241 2 9 -0.000001535 -0.000000492 0.000000718 3 9 -0.000000561 -0.000000172 -0.000000436 4 8 -0.000000533 -0.000000163 -0.000000007 5 1 -0.000000555 -0.000000185 0.000000272 6 7 -0.000001490 -0.000000480 -0.000000730 7 7 -0.000001234 -0.000000436 -0.000000798 8 7 -0.000000971 -0.000000308 -0.000000693 9 7 0.000000528 0.000000150 0.000000038 10 7 0.000002541 0.000000835 0.000000510 11 6 -0.000001535 -0.000000519 -0.000000834 12 6 -0.000001127 -0.000000345 -0.000000604 13 6 -0.000000581 -0.000000205 -0.000000642 14 6 -0.000000501 -0.000000121 -0.000000172 15 6 -0.000000768 -0.000000328 0.000000014 16 6 -0.000001021 -0.000000317 0.000000300 17 6 -0.000001293 -0.000000444 0.000000441 18 6 -0.000001333 -0.000000491 0.000000274 19 6 -0.000001051 -0.000000116 0.000000008 20 6 -0.000000782 -0.000000363 -0.000000115 21 6 -0.000000136 -0.000000055 -0.000000110 22 6 0.000000192 0.000000067 0.000000036 23 6 0.000000688 0.000000210 0.000000247 24 6 0.000000790 0.000000270 0.000000183 25 6 0.000001172 0.000000389 0.000000273 26 6 0.000001455 0.000000468 0.000000446 27 6 0.000001801 0.000000670 0.000000490 28 6 0.000001869 0.000000619 0.000000440 29 6 0.000001585 0.000000473 0.000000306 30 6 0.000001236 0.000000431 0.000000205 31 6 0.000002286 0.000000687 0.000000325 32 1 -0.000001807 -0.000000595 -0.000000921 33 1 -0.000000969 -0.000000328 -0.000000512 34 1 -0.000001049 -0.000000325 0.000000397 35 1 -0.000001472 -0.000000461 0.000000473 36 1 -0.000000083 -0.000000045 -0.000000240 37 1 0.000000847 0.000000285 0.000000423 38 1 0.000001414 0.000000456 0.000000469 39 1 0.000002043 0.000000670 0.000000555 40 1 0.000001651 0.000000527 0.000000179 41 1 0.000001016 0.000000324 0.000000088 42 1 -0.000000543 -0.000000192 -0.000000796 43 1 -0.000000395 -0.000000132 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002541 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000022 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 25 95 DE= -4.55D-13 DEPred=-2.14D-12 R= 2.12D-01 Trust test= 2.12D-01 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 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 --- 0.00071 0.00261 0.00367 0.00517 0.00673 Eigenvalues --- 0.01147 0.01508 0.01558 0.01717 0.01799 Eigenvalues --- 0.01802 0.01846 0.01958 0.02074 0.02080 Eigenvalues --- 0.02102 0.02124 0.02139 0.02146 0.02181 Eigenvalues --- 0.02185 0.02190 0.02211 0.02219 0.02273 Eigenvalues --- 0.02393 0.02426 0.02479 0.02498 0.02508 Eigenvalues --- 0.02560 0.03778 0.04816 0.05008 0.05500 Eigenvalues --- 0.05653 0.06316 0.06667 0.07097 0.07386 Eigenvalues --- 0.07770 0.08491 0.09322 0.11226 0.12773 Eigenvalues --- 0.14946 0.15704 0.15751 0.15892 0.15996 Eigenvalues --- 0.16001 0.16003 0.16014 0.16057 0.16156 Eigenvalues --- 0.16220 0.16309 0.18917 0.21725 0.22074 Eigenvalues --- 0.22678 0.22992 0.23254 0.23717 0.23813 Eigenvalues --- 0.23892 0.24114 0.24269 0.24832 0.24967 Eigenvalues --- 0.25114 0.25273 0.25852 0.26239 0.26301 Eigenvalues --- 0.27656 0.28448 0.32083 0.33447 0.34289 Eigenvalues --- 0.34474 0.34778 0.34985 0.35240 0.35347 Eigenvalues --- 0.35364 0.35377 0.35452 0.35555 0.35830 Eigenvalues --- 0.35903 0.36000 0.36409 0.36918 0.40057 Eigenvalues --- 0.40733 0.40825 0.41397 0.42103 0.42549 Eigenvalues --- 0.43335 0.44261 0.44883 0.45722 0.45992 Eigenvalues --- 0.46695 0.46797 0.47015 0.47985 0.48884 Eigenvalues --- 0.49666 0.50705 0.51955 0.52467 0.52675 Eigenvalues --- 0.53783 0.54126 0.54519 0.55811 0.57316 Eigenvalues --- 0.60031 0.65879 1.26657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-5.30949240D-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= 7.09191340D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 -0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93545 A26 1.84575 -0.00000 0.00000 -0.00000 -0.00000 1.84575 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 0.00000 0.00000 0.00000 0.00000 2.08158 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06680 A40 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15368 A43 2.22806 0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 -0.00000 0.00000 0.00000 0.00000 2.23402 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 -0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08080 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 0.00000 0.00000 0.00001 0.00001 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76029 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 -0.00000 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0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11925 0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 0.00000 0.00000 0.00000 0.00000 1.16569 D39 -0.04184 -0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12760 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 0.00000 0.00000 0.00001 0.00001 2.00501 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17956 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10032 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0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.364702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200650 5.357080 7.722682 2 9 0 -0.350345 7.417653 1.470777 3 9 0 2.953032 10.149577 4.813950 4 8 0 2.730535 5.925535 5.047787 5 1 0 1.785886 5.732425 4.980421 6 7 0 5.157763 6.088631 1.631117 7 7 0 4.905909 8.150349 2.525094 8 7 0 4.746085 7.199323 3.470538 9 7 0 1.883088 7.727618 8.746275 10 7 0 -0.105883 9.147198 15.942152 11 6 0 5.151221 7.434043 1.443922 12 6 0 4.894565 5.980239 2.920169 13 6 0 4.414744 7.548961 4.827984 14 6 0 2.915068 7.316997 5.135232 15 6 0 2.014600 8.094472 4.123523 16 6 0 1.193856 7.391045 3.236703 17 6 0 0.433588 8.105342 2.323406 18 6 0 0.416613 9.500904 2.307429 19 6 0 1.256338 10.198341 3.160848 20 6 0 2.045554 9.486265 4.024510 21 6 0 2.563445 7.842088 6.471010 22 6 0 2.206560 7.121616 7.593472 23 6 0 1.769034 5.504591 9.340602 24 6 0 1.643037 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069396 6.427815 12.128630 27 6 0 0.715320 6.893327 13.384761 28 6 0 0.558089 8.269110 13.595884 29 6 0 0.758920 9.171612 12.542472 30 6 0 1.112242 8.695750 11.291224 31 6 0 0.191967 8.753365 14.890233 32 1 0 5.338789 7.900895 0.486257 33 1 0 4.803965 5.067574 3.491058 34 1 0 1.168697 6.308298 3.199132 35 1 0 -0.299792 9.996145 1.651428 36 1 0 2.577594 8.920122 6.596198 37 1 0 1.618289 4.621556 9.947182 38 1 0 1.190609 5.359521 11.987065 39 1 0 0.561332 6.197747 14.202195 40 1 0 0.636809 10.236146 12.709736 41 1 0 1.268983 9.385413 10.469568 42 1 0 4.668684 8.597148 4.970085 43 1 0 4.999640 6.932026 5.514431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059735 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236356 0.000000 5 H 2.798733 4.440842 4.571781 0.966537 0.000000 6 N 6.810789 5.668444 5.610931 4.194242 4.765950 7 N 6.491202 5.410789 3.612409 4.005750 4.648606 8 N 5.287138 5.479080 3.704563 2.858792 3.632398 9 N 2.601545 7.616900 4.740659 4.200533 4.262850 10 N 9.340491 14.576412 11.584413 11.709465 11.636108 11 C 7.241718 5.501656 4.854199 4.595994 5.169895 12 C 5.541628 5.628141 4.973865 3.035256 3.737638 13 C 4.252745 5.830451 2.983287 2.349549 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525691 3.617749 2.362372 2.463963 2.523064 16 C 5.027390 2.346010 3.632067 2.790901 2.478320 17 C 6.310915 1.347013 4.090148 4.177294 3.810404 18 C 7.048335 2.372372 3.624478 5.064293 4.818841 19 C 6.718621 3.629049 2.369366 4.898027 4.851358 20 C 5.545331 4.067068 1.373577 3.767637 3.882333 21 C 2.805988 5.802814 2.867427 2.393043 2.697616 22 C 1.769270 6.641747 4.177501 2.861061 2.989122 23 C 1.680986 8.371721 6.593052 4.419269 4.366162 24 C 2.560208 8.510911 6.059648 4.890892 4.877309 25 C 3.989391 9.733923 7.067453 6.350243 6.312804 26 C 4.673177 10.797466 8.420460 7.290404 7.217604 27 C 6.051891 11.973035 9.437655 8.631503 8.551416 28 C 6.758138 12.188866 9.294853 9.125888 9.064682 29 C 6.313447 11.264514 8.093245 8.402058 8.370620 30 C 5.006579 10.010688 6.888919 7.019506 7.004379 31 C 8.181891 13.496668 10.540606 10.550578 10.481938 32 H 8.287628 5.793881 5.429303 5.613608 6.125594 33 H 4.976717 6.014260 5.568011 2.731047 3.430603 34 H 4.736270 2.554480 4.532870 2.450178 1.971178 35 H 8.039482 2.585308 4.539378 6.106391 5.797548 36 H 3.755838 6.090991 2.197481 3.374687 3.660457 37 H 2.414236 9.140192 7.660981 5.190522 5.092232 38 H 4.382368 10.826022 8.803656 7.130590 7.041766 39 H 6.736332 12.822181 10.463094 9.411839 9.314353 40 H 7.149936 11.628954 8.228963 9.037174 9.019212 41 H 4.963955 9.352676 5.950293 6.595649 6.613792 42 H 4.915895 6.231133 2.319024 3.301511 4.064145 43 H 3.897586 6.723787 3.877101 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002202 6.929591 6.025715 0.000000 10 N 15.552059 14.357201 13.523201 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005700 15.516789 12 C 1.320105 2.205808 1.345778 6.787182 14.304061 13 C 3.592297 2.430270 1.440379 4.668426 12.104345 14 C 4.337901 3.386849 2.477433 3.777991 11.369490 15 C 4.484970 3.304204 2.947658 4.639150 12.053410 16 C 4.470654 3.855161 3.565076 5.562706 12.891928 17 C 5.183071 4.477094 4.553506 6.595223 13.669189 18 C 5.880434 4.693097 5.039288 6.837677 13.649314 19 C 5.869489 4.232945 4.611762 6.139567 12.896600 20 C 5.192118 3.494932 3.581878 5.041259 12.115025 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732484 5.833801 4.842913 1.341949 8.896675 23 C 8.441608 7.955575 6.796514 2.303928 7.769451 24 C 8.857452 8.011282 6.991078 1.335947 6.853958 25 C 10.280561 9.321505 8.355865 2.435663 5.383672 26 C 11.270650 10.483981 9.437998 3.713746 4.829004 27 C 12.590908 11.707840 10.706657 4.855438 3.506360 28 C 13.002582 11.894538 11.009377 5.056436 2.591693 29 C 12.161919 10.889829 10.103831 4.214261 3.508034 30 C 10.792635 9.567362 8.752556 2.829885 4.828951 31 C 14.407085 13.246945 12.392113 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955434 16.434185 33 H 2.151071 3.232179 2.132633 6.574546 13.992130 34 H 4.291803 4.220691 3.696659 5.770235 13.117487 35 H 6.712226 5.591921 6.049153 7.761961 14.317232 36 H 6.271095 4.752630 4.175314 2.554845 9.726226 37 H 9.156261 8.851452 7.640346 3.340646 7.706742 38 H 11.113756 10.541398 9.410500 4.073099 5.627620 39 H 13.385480 12.611213 11.562170 5.818472 3.488823 40 H 12.663992 11.238447 10.557993 4.853344 3.490833 41 H 10.203411 8.824244 8.115149 2.468836 5.647671 42 H 4.204826 2.496775 2.051474 4.772341 11.978535 43 H 3.976990 3.229432 2.076833 4.559679 11.819929 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317390 3.257581 1.548301 0.000000 15 C 4.177897 3.769912 2.560184 1.561687 0.000000 16 C 4.344727 3.973136 3.596002 2.563682 1.398170 17 C 4.845637 4.977199 4.736251 3.832180 2.395859 18 C 5.237754 5.729099 5.113543 4.359839 2.798179 19 C 5.075361 5.575571 4.446806 3.866745 2.434742 20 C 4.529483 4.650661 3.164139 2.587562 1.395654 21 C 5.668748 4.637788 2.492543 1.477722 2.423969 22 C 6.825365 5.510706 3.564636 2.565756 3.608857 23 C 8.804518 7.156616 5.616312 4.720524 5.829726 24 C 9.012897 7.592367 5.670568 4.786021 5.750346 25 C 10.377932 9.017952 6.991408 6.156783 7.027237 26 C 11.482019 9.981382 8.108499 7.287301 8.231215 27 C 12.749637 11.305198 9.345268 8.548281 9.428754 28 C 13.017849 11.747972 9.605648 8.834280 9.585278 29 C 12.061894 10.948842 8.689729 7.934468 8.579958 30 C 10.717958 9.578858 7.348137 6.561050 7.249257 31 C 14.392293 13.156257 10.978675 10.229295 10.939753 32 H 1.081783 3.132121 4.452899 5.275257 4.931269 33 H 3.148258 1.080315 2.845372 3.366177 4.164454 34 H 4.495394 3.750671 3.837867 2.795670 2.181849 35 H 6.026688 6.687193 6.189190 5.445186 3.883816 36 H 5.947935 5.246375 2.895131 2.195066 2.666980 37 H 9.627934 7.871398 6.526565 5.665853 6.792143 38 H 11.451985 9.813928 8.151143 7.331649 8.366255 39 H 13.615030 12.087528 10.224989 9.434119 10.358050 40 H 12.455933 11.492469 9.144166 8.431192 8.955900 41 H 10.017081 9.040657 6.715344 5.953409 6.518801 42 H 3.744260 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765346 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541180 4.669927 4.969503 4.268212 2.992807 22 C 4.481026 5.646658 6.066891 5.478806 4.284271 23 C 6.414602 7.601866 8.201529 7.777115 6.647633 24 C 6.526733 7.604428 7.972051 7.378910 6.293450 25 C 7.832298 8.819813 9.068316 8.414717 7.409745 26 C 8.944812 9.967987 10.311449 9.730001 8.716866 27 C 10.171518 11.131124 11.384022 10.758449 9.803425 28 C 10.415749 11.274355 11.356344 10.634824 9.762439 29 C 9.484563 10.279693 10.246058 9.450740 8.620331 30 C 8.159915 9.012820 9.046587 8.269315 7.368929 31 C 11.775587 12.585844 12.606991 11.865889 11.047029 32 H 5.000537 5.241939 5.486758 5.394265 5.087046 33 H 4.300709 5.449004 6.348563 6.246556 5.236242 34 H 1.083690 2.129941 3.399043 3.891218 3.398470 35 H 3.395679 2.136477 1.090339 2.177332 3.375226 36 H 3.941955 4.849472 4.837425 3.896305 2.686477 37 H 7.271914 8.465356 9.144281 8.791238 7.676326 38 H 8.983091 10.074667 10.556773 10.065814 9.009063 39 H 11.048351 12.031661 12.345738 11.764316 10.798265 40 H 9.906727 10.604597 10.430583 9.569040 8.830630 41 H 7.503164 8.288330 8.207337 7.353802 6.492457 42 H 4.066168 5.018249 5.097706 4.181059 2.926678 43 H 4.459006 5.692816 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726749 3.019095 2.506616 1.400876 27 C 7.219118 5.984558 4.403876 3.775226 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548941 4.971856 3.755162 2.420694 30 C 5.105799 4.165189 3.797341 2.477014 1.401699 31 C 8.794182 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805809 9.843011 10.006242 11.351959 33 H 4.647362 5.272135 6.604465 7.213976 8.658971 34 H 3.873373 4.587905 6.222861 6.566103 7.934726 35 H 6.005536 7.060639 9.142074 8.880134 9.914645 36 H 1.085371 2.089700 4.455488 3.866104 4.926004 37 H 4.832071 3.483720 1.081856 2.240736 2.943589 38 H 6.202796 4.841569 2.712819 2.746668 2.167436 39 H 8.153743 6.872811 5.057084 4.651610 3.403793 40 H 6.954505 6.191976 5.917822 4.623419 3.405013 41 H 4.477270 3.778327 4.072518 2.667565 2.149516 42 H 2.693497 3.888626 6.088785 5.900623 7.096794 43 H 2.770975 3.487069 5.207108 5.385793 6.700982 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487695 13.739107 13.958976 12.959254 11.629394 33 H 9.508150 10.859823 11.418617 10.730034 9.361361 34 H 8.930849 10.212484 10.597645 9.780823 8.437124 35 H 11.152552 12.179041 12.099118 10.973404 9.829066 36 H 6.252524 7.325336 7.314221 6.223263 4.923502 37 H 2.884887 4.218204 5.267039 5.308207 4.319906 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084490 2.147332 41 H 3.397014 3.874970 3.394902 2.145416 1.084123 42 H 8.300942 9.451924 9.560806 8.541506 7.253606 43 H 7.710296 8.960970 9.317996 8.508397 7.182891 31 32 33 34 35 31 C 0.000000 32 H 15.319629 0.000000 33 H 12.837320 4.164441 0.000000 34 H 11.983914 5.223574 3.852245 0.000000 35 H 13.306100 6.127095 7.329624 4.260524 0.000000 36 H 8.631920 6.781917 5.425933 4.510728 5.821334 37 H 6.598485 10.682007 7.213113 6.970180 10.069001 38 H 4.576445 12.487376 9.237084 8.839028 11.425628 39 H 2.672267 14.623672 11.576083 11.020368 13.141200 40 H 2.674152 13.303213 11.360605 10.303518 11.100496 41 H 4.593662 10.882721 8.935291 7.895437 8.977396 42 H 10.884610 4.586777 3.829323 4.541477 6.136483 43 H 10.692832 5.131887 2.758352 4.519488 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607803 2.211024 0.000000 39 H 8.326334 4.659042 2.450595 0.000000 40 H 6.547818 6.333927 4.960889 4.306018 0.000000 41 H 4.114846 4.805126 4.303109 4.959283 2.478254 42 H 2.668560 7.062700 8.474505 10.385534 8.879444 43 H 3.314974 6.034988 7.673101 9.783404 9.040128 41 42 43 41 H 0.000000 42 H 6.513343 0.000000 43 H 6.670104 1.782829 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): 0.3167414 0.0585091 0.0553886 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 2805.6460157176 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2886 543. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 Conv=0.58D-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 0.000000244 0.000000068 0.000000111 2 9 -0.000001528 -0.000000470 0.000000725 3 9 -0.000000625 -0.000000224 -0.000000521 4 8 -0.000000464 -0.000000185 0.000000004 5 1 -0.000000587 -0.000000153 0.000000290 6 7 -0.000001578 -0.000000509 -0.000000693 7 7 -0.000001145 -0.000000376 -0.000000826 8 7 -0.000001070 -0.000000333 -0.000000721 9 7 0.000000504 0.000000190 0.000000115 10 7 0.000002553 0.000000822 0.000000475 11 6 -0.000001555 -0.000000487 -0.000000808 12 6 -0.000000971 -0.000000394 -0.000000584 13 6 -0.000000583 -0.000000195 -0.000000611 14 6 -0.000000587 -0.000000180 -0.000000201 15 6 -0.000000768 -0.000000198 -0.000000012 16 6 -0.000001074 -0.000000355 0.000000269 17 6 -0.000001280 -0.000000348 0.000000457 18 6 -0.000001253 -0.000000402 0.000000316 19 6 -0.000001052 -0.000000542 0.000000018 20 6 -0.000000790 -0.000000133 -0.000000088 21 6 -0.000000099 -0.000000048 -0.000000156 22 6 0.000000215 0.000000072 -0.000000008 23 6 0.000000632 0.000000213 0.000000388 24 6 0.000000764 0.000000261 0.000000248 25 6 0.000001192 0.000000370 0.000000262 26 6 0.000001468 0.000000496 0.000000412 27 6 0.000001848 0.000000584 0.000000425 28 6 0.000001886 0.000000631 0.000000363 29 6 0.000001578 0.000000499 0.000000242 30 6 0.000001230 0.000000394 0.000000194 31 6 0.000002226 0.000000765 0.000000524 32 1 -0.000001804 -0.000000596 -0.000000933 33 1 -0.000000969 -0.000000321 -0.000000530 34 1 -0.000001045 -0.000000351 0.000000378 35 1 -0.000001474 -0.000000462 0.000000474 36 1 -0.000000087 -0.000000025 -0.000000225 37 1 0.000000845 0.000000273 0.000000446 38 1 0.000001448 0.000000451 0.000000456 39 1 0.000002053 0.000000660 0.000000600 40 1 0.000001626 0.000000540 0.000000192 41 1 0.000000998 0.000000330 0.000000073 42 1 -0.000000541 -0.000000172 -0.000000790 43 1 -0.000000382 -0.000000159 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002553 RMS 0.000000793 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 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 25 96 DE= 1.77D-11 DEPred=-5.36D-12 R=-3.31D+00 Trust test=-3.31D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00071 0.00235 0.00375 0.00520 0.00689 Eigenvalues --- 0.01147 0.01504 0.01558 0.01717 0.01797 Eigenvalues --- 0.01800 0.01846 0.01951 0.02073 0.02080 Eigenvalues --- 0.02097 0.02126 0.02139 0.02146 0.02181 Eigenvalues --- 0.02183 0.02190 0.02211 0.02219 0.02268 Eigenvalues --- 0.02391 0.02426 0.02480 0.02498 0.02508 Eigenvalues --- 0.02552 0.03777 0.04807 0.05006 0.05506 Eigenvalues --- 0.05750 0.06318 0.06670 0.07095 0.07389 Eigenvalues --- 0.07758 0.08491 0.09322 0.11267 0.12791 Eigenvalues --- 0.14988 0.15714 0.15754 0.15899 0.15999 Eigenvalues --- 0.16001 0.16003 0.16015 0.16057 0.16159 Eigenvalues --- 0.16224 0.16313 0.18940 0.21696 0.22074 Eigenvalues --- 0.22689 0.22995 0.23267 0.23719 0.23821 Eigenvalues --- 0.23898 0.24119 0.24270 0.24835 0.24966 Eigenvalues --- 0.25118 0.25274 0.25853 0.26216 0.26296 Eigenvalues --- 0.27656 0.28463 0.32078 0.33490 0.34299 Eigenvalues --- 0.34498 0.34783 0.34987 0.35241 0.35346 Eigenvalues --- 0.35364 0.35379 0.35452 0.35556 0.35835 Eigenvalues --- 0.35905 0.36005 0.36430 0.36913 0.40095 Eigenvalues --- 0.40678 0.40840 0.41361 0.42103 0.42550 Eigenvalues --- 0.43359 0.44346 0.44905 0.45738 0.45983 Eigenvalues --- 0.46695 0.46796 0.47027 0.47983 0.48888 Eigenvalues --- 0.49674 0.50742 0.51897 0.52468 0.52658 Eigenvalues --- 0.53799 0.54127 0.54537 0.55802 0.57320 Eigenvalues --- 0.60039 0.65909 1.26663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.47600543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34438 0.65562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 -0.00000 0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49464 -0.00000 -0.00000 0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 -0.00000 0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 -0.00000 0.00000 2.54315 R12 2.72192 0.00000 -0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 -0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 -0.00000 0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 -0.00000 0.00000 2.06484 R21 2.95116 0.00000 -0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 -0.00000 0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 -0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 0.00000 -0.00000 2.61840 R29 2.06044 0.00000 -0.00000 0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 -0.00000 0.00000 -0.00000 2.58818 R31 2.60917 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 0.00000 3.13790 D60 -0.05413 0.00000 0.00000 0.00000 0.00000 -0.05413 D61 0.05299 0.00000 0.00000 0.00000 0.00000 0.05299 D62 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13903 D63 -3.10806 0.00000 0.00000 -0.00000 0.00000 -3.10806 D64 0.08536 0.00000 -0.00000 0.00000 -0.00000 0.08536 D65 0.08471 -0.00000 -0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 -0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06274 -0.00000 -0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 -0.00000 0.00000 -0.04073 D71 0.08284 0.00000 -0.00000 -0.00000 -0.00000 0.08284 D72 -3.11796 -0.00000 -0.00001 -0.00000 -0.00001 -3.11796 D73 -3.06589 0.00000 -0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 -0.00000 -0.00000 -0.00000 0.01650 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 -0.00000 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-0.00000 -0.00361 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 -0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.113063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200633 5.357081 7.722679 2 9 0 -0.350329 7.417670 1.470752 3 9 0 2.953034 10.149579 4.813952 4 8 0 2.730517 5.925537 5.047785 5 1 0 1.785866 5.732432 4.980418 6 7 0 5.157764 6.088620 1.631128 7 7 0 4.905914 8.150340 2.525103 8 7 0 4.746081 7.199314 3.470547 9 7 0 1.883079 7.727619 8.746274 10 7 0 -0.105866 9.147191 15.942161 11 6 0 5.151227 7.434032 1.443932 12 6 0 4.894560 5.980230 2.920178 13 6 0 4.414735 7.548954 4.827990 14 6 0 2.915056 7.316998 5.135231 15 6 0 2.014598 8.094478 4.123516 16 6 0 1.193859 7.391055 3.236690 17 6 0 0.433600 8.105356 2.323388 18 6 0 0.416631 9.500918 2.307412 19 6 0 1.256352 10.198350 3.160838 20 6 0 2.045559 9.486271 4.024506 21 6 0 2.563432 7.842089 6.471009 22 6 0 2.206547 7.121617 7.593471 23 6 0 1.769023 5.504592 9.340600 24 6 0 1.643031 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068314 26 6 0 1.069441 6.427817 12.128641 27 6 0 0.715368 6.893326 13.384774 28 6 0 0.558098 8.269106 13.595890 29 6 0 0.758884 9.171607 12.542468 30 6 0 1.112202 8.695746 11.291218 31 6 0 0.191981 8.753360 14.890241 32 1 0 5.338801 7.900883 0.486267 33 1 0 4.803955 5.067565 3.491067 34 1 0 1.168697 6.308308 3.199117 35 1 0 -0.299767 9.996163 1.651405 36 1 0 2.577582 8.920123 6.596197 37 1 0 1.618275 4.621558 9.947180 38 1 0 1.190687 5.359525 11.987083 39 1 0 0.561416 6.197749 14.202217 40 1 0 0.636742 10.236138 12.709726 41 1 0 1.268909 9.385409 10.469554 42 1 0 4.668680 8.597140 4.970093 43 1 0 4.999625 6.932015 5.514441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059747 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440846 4.571781 0.966537 0.000000 6 N 6.810783 5.668437 5.610935 4.194243 4.765953 7 N 6.491197 5.410781 3.612413 4.005749 4.648607 8 N 5.287132 5.479075 3.704567 2.858792 3.632401 9 N 2.601545 7.616916 4.740659 4.200533 4.262851 10 N 9.340490 14.576443 11.584415 11.709464 11.636109 11 C 7.241713 5.501646 4.854203 4.595994 5.169898 12 C 5.541622 5.628138 4.973869 3.035257 3.737643 13 C 4.252738 5.830448 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525696 3.617749 2.362372 2.463963 2.523066 16 C 5.027399 2.346010 3.632066 2.790900 2.478324 17 C 6.310925 1.347013 4.090148 4.177293 3.810407 18 C 7.048344 2.372372 3.624479 5.064292 4.818843 19 C 6.718627 3.629049 2.369366 4.898026 4.851359 20 C 5.545335 4.067068 1.373577 3.767637 3.882334 21 C 2.805988 5.802819 2.867426 2.393043 2.697614 22 C 1.769270 6.641758 4.177501 2.861060 2.989122 23 C 1.680986 8.371740 6.593051 4.419268 4.366164 24 C 2.560208 8.510931 6.059647 4.890891 4.877310 25 C 3.989390 9.733947 7.067453 6.350243 6.312805 26 C 4.673176 10.797507 8.420458 7.290403 7.217612 27 C 6.051890 11.973077 9.437654 8.631502 8.551423 28 C 6.758137 12.188895 9.294854 9.125887 9.064683 29 C 6.313447 11.264526 8.093249 8.402058 8.370616 30 C 5.006579 10.010696 6.888923 7.019505 7.004374 31 C 8.181890 13.496698 10.540609 10.550577 10.481940 32 H 8.287622 5.793868 5.429308 5.613607 6.125596 33 H 4.976711 6.014259 5.568015 2.731050 3.430609 34 H 4.736279 2.554480 4.532870 2.450177 1.971184 35 H 8.039493 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090994 2.197480 3.374687 3.660455 37 H 2.414237 9.140212 7.660980 5.190522 5.092234 38 H 4.382366 10.826075 8.803651 7.130589 7.041778 39 H 6.736331 12.822234 10.463092 9.411839 9.314363 40 H 7.149936 11.628955 8.228969 9.037174 9.019204 41 H 4.963955 9.352666 5.950299 6.595649 6.613781 42 H 4.915889 6.231131 2.319027 3.301511 4.064145 43 H 3.897575 6.723785 3.877104 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002199 6.929589 6.025711 0.000000 10 N 15.552052 14.357197 13.523194 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516785 12 C 1.320105 2.205808 1.345778 6.787178 14.304053 13 C 3.592297 2.430270 1.440379 4.668421 12.104338 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639157 12.053420 16 C 4.470649 3.855155 3.565072 5.562717 12.891947 17 C 5.183066 4.477087 4.553503 6.595237 13.669215 18 C 5.880432 4.693092 5.039286 6.837690 13.649341 19 C 5.869490 4.232943 4.611762 6.139576 12.896620 20 C 5.192120 3.494933 3.581880 5.041265 12.115036 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732481 5.833798 4.842910 1.341949 8.896676 23 C 8.441601 7.955569 6.796506 2.303928 7.769449 24 C 8.857446 8.011277 6.991071 1.335947 6.853958 25 C 10.280554 9.321500 8.355858 2.435663 5.383671 26 C 11.270636 10.483967 9.437982 3.713745 4.829004 27 C 12.590895 11.707827 10.706642 4.855438 3.506360 28 C 13.002576 11.894534 11.009370 5.056437 2.591693 29 C 12.161920 10.889833 10.103833 4.214262 3.508034 30 C 10.792637 9.567366 8.752559 2.829887 4.828951 31 C 14.407079 13.246941 12.392107 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574542 13.992120 34 H 4.291795 4.220683 3.696654 5.770246 13.117505 35 H 6.712223 5.591916 6.049151 7.761976 14.317265 36 H 6.271097 4.752631 4.175315 2.554845 9.726228 37 H 9.156253 8.851446 7.640339 3.340646 7.706739 38 H 11.113734 10.541376 9.410475 4.073096 5.627620 39 H 13.385462 12.611196 11.562149 5.818471 3.488823 40 H 12.663999 11.238458 10.558002 4.853346 3.490832 41 H 10.203420 8.824257 8.115161 2.468838 5.647671 42 H 4.204827 2.496776 2.051474 4.772335 11.978527 43 H 3.976989 3.229433 2.076833 4.559670 11.819915 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548301 0.000000 15 C 4.177895 3.769913 2.560183 1.561687 0.000000 16 C 4.344720 3.973134 3.596000 2.563682 1.398170 17 C 4.845630 4.977197 4.736250 3.832180 2.395859 18 C 5.237750 5.729099 5.113543 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825363 5.510702 3.564631 2.565755 3.608862 23 C 8.804512 7.156608 5.616303 4.720524 5.829733 24 C 9.012892 7.592360 5.670560 4.786020 5.750353 25 C 10.377927 9.017945 6.991400 6.156783 7.027245 26 C 11.482006 9.981366 8.108480 7.287299 8.231228 27 C 12.749625 11.305183 9.345251 8.548280 9.428768 28 C 13.017844 11.747965 9.605641 8.834280 9.585288 29 C 12.061897 10.948843 8.689731 7.934470 8.579964 30 C 10.717961 9.578860 7.348141 6.561052 7.249261 31 C 14.392289 13.156249 10.978667 10.229296 10.939763 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495384 3.750667 3.837863 2.795669 2.181849 35 H 6.026682 6.687192 6.189189 5.445186 3.883816 36 H 5.947936 5.246377 2.895132 2.195067 2.666981 37 H 9.627928 7.871390 6.526557 5.665853 6.792150 38 H 11.451964 9.813904 8.151116 7.331645 8.366270 39 H 13.615014 12.087507 10.224967 9.434117 10.358065 40 H 12.455942 11.492476 9.144176 8.431196 8.955903 41 H 10.017092 9.040667 6.715358 5.953413 6.518800 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541183 4.669931 4.969507 4.268214 2.992808 22 C 4.481034 5.646668 6.066900 5.478812 4.284275 23 C 6.414614 7.601882 8.201544 7.777124 6.647639 24 C 6.526746 7.604445 7.972068 7.378921 6.293457 25 C 7.832313 8.819833 9.068336 8.414731 7.409753 26 C 8.944837 9.968020 10.311481 9.730023 8.716877 27 C 10.171544 11.131158 11.384056 10.758472 9.803438 28 C 10.415766 11.274379 11.356368 10.634841 9.762449 29 C 9.484571 10.279704 10.246070 9.450749 8.620338 30 C 8.159921 9.012827 9.046595 8.269321 7.368934 31 C 11.775605 12.585869 12.607017 11.865908 11.047040 32 H 5.000530 5.241929 5.486752 5.394263 5.087046 33 H 4.300710 5.449005 6.348564 6.246558 5.236245 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941957 4.849475 4.837428 3.896306 2.686478 37 H 7.271927 8.465372 9.144296 8.791248 7.676332 38 H 8.983123 10.074709 10.556814 10.065840 9.009076 39 H 11.048382 12.031703 12.345779 11.764344 10.798280 40 H 9.906729 10.604599 10.430586 9.569044 8.830635 41 H 7.503159 8.288323 8.207331 7.353799 6.492457 42 H 4.066166 5.018247 5.097706 4.181060 2.926680 43 H 4.459004 5.692814 6.155333 5.497316 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726748 3.019094 2.506616 1.400876 27 C 7.219116 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548943 4.971855 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621183 5.691925 4.221625 32 H 6.597216 7.805806 9.843005 10.006238 11.351955 33 H 4.647363 5.272132 6.604457 7.213968 8.658963 34 H 3.873376 4.587913 6.222875 6.566117 7.934741 35 H 6.005541 7.060649 9.142091 8.880154 9.914669 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202791 4.841567 2.712818 2.746667 2.167436 39 H 8.153741 6.872810 5.057083 4.651610 3.403793 40 H 6.954509 6.191978 5.917820 4.623419 3.405013 41 H 4.477274 3.778329 4.072516 2.667565 2.149516 42 H 2.693496 3.888621 6.088777 5.900615 7.096785 43 H 2.770974 3.487062 5.207094 5.385780 6.700968 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487683 13.739097 13.958973 12.959258 11.629398 33 H 9.508132 10.859806 11.418608 10.730033 9.361361 34 H 8.930875 10.212510 10.597662 9.780830 8.437129 35 H 11.152592 12.179082 12.099148 10.973417 9.829076 36 H 6.252522 7.325335 7.314222 6.223267 4.923506 37 H 2.884885 4.218202 5.267036 5.308203 4.319903 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300921 9.451905 9.560798 8.541509 7.253611 43 H 7.710267 8.960943 9.317982 8.508398 7.182894 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837311 4.164441 0.000000 34 H 11.983932 5.223564 3.852244 0.000000 35 H 13.306132 6.127087 7.329625 4.260524 0.000000 36 H 8.631922 6.781918 5.425934 4.510730 5.821337 37 H 6.598481 10.682002 7.213104 6.970194 10.069019 38 H 4.576446 12.487358 9.237057 8.839062 11.425677 39 H 2.672267 14.623657 11.576060 11.020400 13.141250 40 H 2.674152 13.303222 11.360611 10.303519 11.100500 41 H 4.593662 10.882732 8.935301 7.895432 8.977389 42 H 10.884602 4.586778 3.829323 4.541474 6.136482 43 H 10.692819 5.131888 2.758351 4.519485 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607798 2.211025 0.000000 39 H 8.326331 4.659041 2.450595 0.000000 40 H 6.547824 6.333923 4.960889 4.306018 0.000000 41 H 4.114853 4.805123 4.303109 4.959284 2.478255 42 H 2.668561 7.062692 8.474475 10.385509 8.879457 43 H 3.314975 6.034975 7.673058 9.783368 9.040138 41 42 43 41 H 0.000000 42 H 6.513361 0.000000 43 H 6.670122 1.782829 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): 0.3167419 0.0585090 0.0553885 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 2805.6458177492 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000036 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 366 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2735 1664. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000230 0.000000069 0.000000162 2 9 -0.000001523 -0.000000477 0.000000732 3 9 -0.000000580 -0.000000197 -0.000000460 4 8 -0.000000518 -0.000000174 -0.000000007 5 1 -0.000000560 -0.000000176 0.000000275 6 7 -0.000001489 -0.000000476 -0.000000707 7 7 -0.000001232 -0.000000415 -0.000000822 8 7 -0.000000968 -0.000000310 -0.000000686 9 7 0.000000515 0.000000209 0.000000060 10 7 0.000002546 0.000000828 0.000000488 11 6 -0.000001538 -0.000000516 -0.000000828 12 6 -0.000001128 -0.000000375 -0.000000625 13 6 -0.000000589 -0.000000200 -0.000000643 14 6 -0.000000480 -0.000000155 -0.000000212 15 6 -0.000000802 -0.000000236 -0.000000017 16 6 -0.000001038 -0.000000337 0.000000293 17 6 -0.000001280 -0.000000395 0.000000437 18 6 -0.000001248 -0.000000338 0.000000358 19 6 -0.000001063 -0.000000512 0.000000003 20 6 -0.000000833 -0.000000191 -0.000000162 21 6 -0.000000111 -0.000000031 -0.000000180 22 6 0.000000179 0.000000034 0.000000060 23 6 0.000000674 0.000000212 0.000000324 24 6 0.000000790 0.000000233 0.000000239 25 6 0.000001163 0.000000396 0.000000277 26 6 0.000001457 0.000000468 0.000000422 27 6 0.000001815 0.000000586 0.000000468 28 6 0.000001883 0.000000609 0.000000392 29 6 0.000001598 0.000000522 0.000000240 30 6 0.000001244 0.000000406 0.000000188 31 6 0.000002242 0.000000743 0.000000477 32 1 -0.000001806 -0.000000596 -0.000000918 33 1 -0.000000971 -0.000000325 -0.000000510 34 1 -0.000001047 -0.000000333 0.000000396 35 1 -0.000001467 -0.000000480 0.000000482 36 1 -0.000000084 -0.000000012 -0.000000233 37 1 0.000000840 0.000000270 0.000000430 38 1 0.000001421 0.000000464 0.000000474 39 1 0.000002045 0.000000667 0.000000579 40 1 0.000001641 0.000000539 0.000000190 41 1 0.000001009 0.000000327 0.000000087 42 1 -0.000000543 -0.000000183 -0.000000793 43 1 -0.000000392 -0.000000142 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002546 RMS 0.000000793 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 0.000000014 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 25 97 DE= -1.50D-11 DEPred=-1.11D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00070 0.00258 0.00367 0.00517 0.00673 Eigenvalues --- 0.01147 0.01508 0.01558 0.01717 0.01798 Eigenvalues --- 0.01801 0.01846 0.01958 0.02074 0.02081 Eigenvalues --- 0.02102 0.02125 0.02139 0.02146 0.02181 Eigenvalues --- 0.02185 0.02190 0.02211 0.02219 0.02273 Eigenvalues --- 0.02394 0.02426 0.02480 0.02500 0.02508 Eigenvalues --- 0.02562 0.03787 0.04813 0.05008 0.05500 Eigenvalues --- 0.05684 0.06314 0.06666 0.07092 0.07383 Eigenvalues --- 0.07767 0.08491 0.09319 0.11233 0.12774 Eigenvalues --- 0.14924 0.15709 0.15751 0.15891 0.15997 Eigenvalues --- 0.16000 0.16003 0.16014 0.16057 0.16153 Eigenvalues --- 0.16222 0.16312 0.18922 0.21712 0.22074 Eigenvalues --- 0.22682 0.22994 0.23257 0.23720 0.23818 Eigenvalues --- 0.23892 0.24121 0.24266 0.24832 0.24967 Eigenvalues --- 0.25115 0.25275 0.25853 0.26254 0.26299 Eigenvalues --- 0.27658 0.28455 0.32079 0.33453 0.34297 Eigenvalues --- 0.34487 0.34775 0.34985 0.35240 0.35347 Eigenvalues --- 0.35365 0.35378 0.35452 0.35556 0.35832 Eigenvalues --- 0.35904 0.36003 0.36421 0.36912 0.40072 Eigenvalues --- 0.40743 0.40846 0.41349 0.42112 0.42551 Eigenvalues --- 0.43357 0.44313 0.44902 0.45730 0.45980 Eigenvalues --- 0.46696 0.46799 0.47025 0.48003 0.48861 Eigenvalues --- 0.49681 0.50697 0.51967 0.52465 0.52673 Eigenvalues --- 0.53787 0.54140 0.54525 0.55803 0.57317 Eigenvalues --- 0.60032 0.65882 1.26659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.75482785D-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= 6.97407717D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 -0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 -0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 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2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00000 0.00000 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 -0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00911 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11925 0.00000 0.00000 -0.00000 -0.00000 1.11925 D35 -0.92506 0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16569 D39 -0.04184 -0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12760 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 0.00000 0.00000 0.00000 0.00000 2.00500 D42 -1.08076 0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00000 0.00000 -2.17956 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10032 -0.00000 0.00000 -0.00000 -0.00000 0.10032 D46 -3.03404 -0.00000 0.00000 -0.00000 -0.00000 -3.03404 D47 -1.94736 -0.00000 0.00000 -0.00000 -0.00000 -1.94737 D48 1.20146 -0.00000 0.00000 -0.00000 -0.00000 1.20146 D49 2.23809 -0.00000 0.00000 -0.00001 -0.00001 2.23809 D50 -0.89626 -0.00000 0.00000 -0.00000 -0.00000 -0.89627 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 -0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 -0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08536 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05060 D69 3.06273 -0.00000 0.00000 0.00000 0.00000 3.06273 D70 -0.04073 0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11796 0.00000 0.00000 0.00000 0.00000 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01650 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09280 -0.00000 0.00000 -0.00002 -0.00002 -3.09282 D80 0.04960 -0.00000 0.00000 -0.00002 -0.00002 0.04958 D81 0.05908 -0.00000 0.00000 -0.00002 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D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 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=-1.010815D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200644 5.357080 7.722681 2 9 0 -0.350340 7.417659 1.470768 3 9 0 2.953033 10.149578 4.813950 4 8 0 2.730529 5.925536 5.047786 5 1 0 1.785878 5.732427 4.980421 6 7 0 5.157763 6.088627 1.631121 7 7 0 4.905910 8.150346 2.525097 8 7 0 4.746084 7.199320 3.470541 9 7 0 1.883085 7.727618 8.746275 10 7 0 -0.105877 9.147196 15.942155 11 6 0 5.151223 7.434040 1.443925 12 6 0 4.894564 5.980236 2.920172 13 6 0 4.414741 7.548958 4.827986 14 6 0 2.915064 7.316998 5.135232 15 6 0 2.014599 8.094474 4.123520 16 6 0 1.193857 7.391048 3.236699 17 6 0 0.433592 8.105347 2.323399 18 6 0 0.416619 9.500909 2.307423 19 6 0 1.256343 10.198343 3.160844 20 6 0 2.045556 9.486267 4.024509 21 6 0 2.563440 7.842088 6.471010 22 6 0 2.206555 7.121616 7.593472 23 6 0 1.769030 5.504591 9.340602 24 6 0 1.643035 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069412 6.427816 12.128634 27 6 0 0.715336 6.893327 13.384766 28 6 0 0.558092 8.269109 13.595886 29 6 0 0.758907 9.171610 12.542471 30 6 0 1.112228 8.695748 11.291222 31 6 0 0.191972 8.753363 14.890236 32 1 0 5.338792 7.900891 0.486260 33 1 0 4.803963 5.067571 3.491061 34 1 0 1.168697 6.308302 3.199127 35 1 0 -0.299783 9.996152 1.651420 36 1 0 2.577590 8.920122 6.596197 37 1 0 1.618284 4.621556 9.947181 38 1 0 1.190636 5.359522 11.987071 39 1 0 0.561361 6.197748 14.202203 40 1 0 0.636786 10.236143 12.709732 41 1 0 1.268958 9.385412 10.469563 42 1 0 4.668682 8.597145 4.970088 43 1 0 4.999635 6.932021 5.514434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059739 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440844 4.571781 0.966537 0.000000 6 N 6.810788 5.668442 5.610932 4.194243 4.765952 7 N 6.491200 5.410786 3.612410 4.005749 4.648607 8 N 5.287136 5.479078 3.704564 2.858792 3.632400 9 N 2.601545 7.616906 4.740660 4.200533 4.262850 10 N 9.340491 14.576423 11.584414 11.709465 11.636108 11 C 7.241717 5.501652 4.854200 4.595994 5.169897 12 C 5.541627 5.628141 4.973866 3.035257 3.737641 13 C 4.252742 5.830450 2.983288 2.349550 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525693 3.617749 2.362372 2.463963 2.523065 16 C 5.027394 2.346010 3.632067 2.790900 2.478322 17 C 6.310918 1.347013 4.090148 4.177294 3.810406 18 C 7.048339 2.372372 3.624478 5.064293 4.818842 19 C 6.718623 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641751 4.177502 2.861061 2.989122 23 C 1.680987 8.371728 6.593053 4.419269 4.366162 24 C 2.560208 8.510918 6.059649 4.890892 4.877309 25 C 3.989391 9.733932 7.067454 6.350243 6.312804 26 C 4.673176 10.797481 8.420459 7.290404 7.217606 27 C 6.051891 11.973050 9.437655 8.631503 8.551418 28 C 6.758137 12.188876 9.294854 9.125888 9.064682 29 C 6.313447 11.264519 8.093247 8.402058 8.370618 30 C 5.006579 10.010691 6.888921 7.019506 7.004376 31 C 8.181891 13.496678 10.540608 10.550578 10.481938 32 H 8.287626 5.793875 5.429304 5.613607 6.125595 33 H 4.976716 6.014261 5.568013 2.731049 3.430607 34 H 4.736273 2.554480 4.532870 2.450178 1.971181 35 H 8.039486 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414236 9.140200 7.660981 5.190522 5.092232 38 H 4.382367 10.826041 8.803655 7.130590 7.041770 39 H 6.736332 12.822200 10.463094 9.411840 9.314356 40 H 7.149936 11.628955 8.228965 9.037174 9.019209 41 H 4.963955 9.352672 5.950295 6.595649 6.613787 42 H 4.915893 6.231132 2.319025 3.301511 4.064145 43 H 3.897582 6.723787 3.877103 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929590 6.025713 0.000000 10 N 15.552057 14.357199 13.523198 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787181 14.304059 13 C 3.592297 2.430270 1.440379 4.668424 12.104343 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484970 3.304203 2.947658 4.639153 12.053413 16 C 4.470652 3.855159 3.565074 5.562710 12.891935 17 C 5.183069 4.477091 4.553505 6.595228 13.669198 18 C 5.880434 4.693095 5.039288 6.837681 13.649323 19 C 5.869489 4.232943 4.611761 6.139570 12.896607 20 C 5.192119 3.494932 3.581879 5.041261 12.115029 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732483 5.833800 4.842912 1.341949 8.896676 23 C 8.441606 7.955573 6.796511 2.303928 7.769450 24 C 8.857450 8.011281 6.991076 1.335947 6.853958 25 C 10.280559 9.321503 8.355862 2.435663 5.383672 26 C 11.270646 10.483976 9.437992 3.713745 4.829004 27 C 12.590904 11.707835 10.706652 4.855438 3.506360 28 C 13.002580 11.894536 11.009375 5.056437 2.591693 29 C 12.161919 10.889830 10.103831 4.214261 3.508034 30 C 10.792636 9.567363 8.752557 2.829886 4.828951 31 C 14.407083 13.246943 12.392111 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574546 13.992127 34 H 4.291800 4.220688 3.696657 5.770239 13.117493 35 H 6.712226 5.591919 6.049152 7.761966 14.317243 36 H 6.271096 4.752630 4.175314 2.554845 9.726227 37 H 9.156259 8.851450 7.640344 3.340646 7.706741 38 H 11.113748 10.541390 9.410491 4.073098 5.627620 39 H 13.385474 12.611207 11.562163 5.818471 3.488823 40 H 12.663995 11.238450 10.557996 4.853345 3.490832 41 H 10.203414 8.824248 8.115153 2.468837 5.647671 42 H 4.204827 2.496775 2.051474 4.772338 11.978532 43 H 3.976989 3.229433 2.076833 4.559676 11.819924 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560184 1.561687 0.000000 16 C 4.344724 3.973136 3.596001 2.563682 1.398170 17 C 4.845634 4.977199 4.736251 3.832180 2.395859 18 C 5.237752 5.729100 5.113544 4.359839 2.798179 19 C 5.075360 5.575572 4.446806 3.866745 2.434741 20 C 4.529483 4.650662 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423970 22 C 6.825364 5.510705 3.564634 2.565756 3.608859 23 C 8.804516 7.156614 5.616309 4.720524 5.829729 24 C 9.012896 7.592365 5.670566 4.786021 5.750349 25 C 10.377930 9.017950 6.991405 6.156783 7.027240 26 C 11.482015 9.981377 8.108492 7.287301 8.231219 27 C 12.749633 11.305193 9.345262 8.548281 9.428759 28 C 13.017847 11.747970 9.605646 8.834280 9.585282 29 C 12.061895 10.948843 8.689729 7.934469 8.579960 30 C 10.717959 9.578859 7.348138 6.561051 7.249259 31 C 14.392292 13.156255 10.978672 10.229295 10.939756 32 H 1.081783 3.132121 4.452899 5.275256 4.931267 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495390 3.750671 3.837866 2.795669 2.181849 35 H 6.026686 6.687193 6.189190 5.445186 3.883816 36 H 5.947935 5.246376 2.895132 2.195067 2.666980 37 H 9.627932 7.871396 6.526562 5.665854 6.792146 38 H 11.451978 9.813920 8.151134 7.331648 8.366260 39 H 13.615025 12.087521 10.224981 9.434119 10.358055 40 H 12.455936 11.492472 9.144169 8.431193 8.955901 41 H 10.017084 9.040661 6.715348 5.953410 6.518800 42 H 3.744260 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541181 4.669929 4.969505 4.268212 2.992807 22 C 4.481029 5.646662 6.066895 5.478808 4.284272 23 C 6.414607 7.601872 8.201535 7.777118 6.647635 24 C 6.526738 7.604434 7.972057 7.378914 6.293453 25 C 7.832304 8.819820 9.068323 8.414722 7.409747 26 C 8.944821 9.967999 10.311460 9.730009 8.716870 27 C 10.171528 11.131136 11.384034 10.758457 9.803429 28 C 10.415755 11.274364 11.356352 10.634830 9.762443 29 C 9.484565 10.279697 10.246062 9.450743 8.620334 30 C 8.159917 9.012822 9.046590 8.269317 7.368931 31 C 11.775594 12.585853 12.607000 11.865896 11.047033 32 H 5.000534 5.241934 5.486755 5.394264 5.087045 33 H 4.300711 5.449006 6.348564 6.246557 5.236244 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896305 2.686478 37 H 7.271919 8.465362 9.144287 8.791241 7.676328 38 H 8.983102 10.074682 10.556788 10.065823 9.009068 39 H 11.048362 12.031676 12.345752 11.764326 10.798270 40 H 9.906728 10.604598 10.430584 9.569041 8.830632 41 H 7.503163 8.288328 8.207334 7.353801 6.492457 42 H 4.066168 5.018249 5.097707 4.181060 2.926679 43 H 4.459005 5.692815 6.155334 5.497316 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971856 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597216 7.805808 9.843009 10.006241 11.351958 33 H 4.647363 5.272134 6.604463 7.213974 8.658969 34 H 3.873374 4.587908 6.222866 6.566108 7.934732 35 H 6.005538 7.060642 9.142080 8.880141 9.914653 36 H 1.085371 2.089700 4.455489 3.866105 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712819 2.746668 2.167436 39 H 8.153743 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477271 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888624 6.088782 5.900620 7.096790 43 H 2.770975 3.487067 5.207103 5.385789 6.700977 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487691 13.739104 13.958975 12.959255 11.629395 33 H 9.508144 10.859818 11.418615 10.730034 9.361361 34 H 8.930859 10.212494 10.597651 9.780825 8.437126 35 H 11.152566 12.179055 12.099128 10.973408 9.829069 36 H 6.252523 7.325336 7.314221 6.223265 4.923503 37 H 2.884886 4.218203 5.267038 5.308206 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300935 9.451917 9.560803 8.541506 7.253607 43 H 7.710286 8.960961 9.317992 8.508397 7.182892 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837317 4.164441 0.000000 34 H 11.983921 5.223570 3.852246 0.000000 35 H 13.306111 6.127092 7.329626 4.260524 0.000000 36 H 8.631921 6.781917 5.425934 4.510729 5.821335 37 H 6.598484 10.682006 7.213111 6.970185 10.069008 38 H 4.576445 12.487370 9.237075 8.839040 11.425645 39 H 2.672267 14.623667 11.576076 11.020379 13.141217 40 H 2.674152 13.303215 11.360608 10.303518 11.100497 41 H 4.593662 10.882724 8.935295 7.895435 8.977393 42 H 10.884607 4.586778 3.829323 4.541476 6.136484 43 H 10.692828 5.131888 2.758351 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607801 2.211024 0.000000 39 H 8.326333 4.659042 2.450595 0.000000 40 H 6.547820 6.333925 4.960889 4.306018 0.000000 41 H 4.114848 4.805125 4.303109 4.959284 2.478254 42 H 2.668560 7.062697 8.474495 10.385525 8.879448 43 H 3.314975 6.034983 7.673086 9.783391 9.040132 41 42 43 41 H 0.000000 42 H 6.513349 0.000000 43 H 6.670110 1.782829 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): 0.3167415 0.0585091 0.0553886 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 2805.6459099865 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1850. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1711 224. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000224 0.000000079 0.000000180 2 9 -0.000001536 -0.000000489 0.000000717 3 9 -0.000000586 -0.000000197 -0.000000465 4 8 -0.000000517 -0.000000168 -0.000000002 5 1 -0.000000552 -0.000000165 0.000000280 6 7 -0.000001523 -0.000000513 -0.000000700 7 7 -0.000001201 -0.000000385 -0.000000820 8 7 -0.000001005 -0.000000332 -0.000000715 9 7 0.000000510 0.000000148 0.000000101 10 7 0.000002549 0.000000827 0.000000491 11 6 -0.000001543 -0.000000498 -0.000000811 12 6 -0.000001069 -0.000000380 -0.000000607 13 6 -0.000000580 -0.000000191 -0.000000609 14 6 -0.000000550 -0.000000190 -0.000000184 15 6 -0.000000761 -0.000000237 0.000000003 16 6 -0.000001045 -0.000000339 0.000000278 17 6 -0.000001288 -0.000000399 0.000000451 18 6 -0.000001297 -0.000000450 0.000000293 19 6 -0.000001030 -0.000000314 0.000000034 20 6 -0.000000802 -0.000000264 -0.000000122 21 6 -0.000000122 -0.000000052 -0.000000100 22 6 0.000000213 0.000000082 -0.000000013 23 6 0.000000659 0.000000226 0.000000321 24 6 0.000000780 0.000000282 0.000000201 25 6 0.000001182 0.000000366 0.000000273 26 6 0.000001472 0.000000491 0.000000400 27 6 0.000001835 0.000000586 0.000000453 28 6 0.000001888 0.000000619 0.000000364 29 6 0.000001579 0.000000516 0.000000246 30 6 0.000001230 0.000000392 0.000000197 31 6 0.000002238 0.000000748 0.000000482 32 1 -0.000001805 -0.000000595 -0.000000928 33 1 -0.000000969 -0.000000314 -0.000000523 34 1 -0.000001047 -0.000000341 0.000000392 35 1 -0.000001477 -0.000000463 0.000000465 36 1 -0.000000086 -0.000000041 -0.000000237 37 1 0.000000849 0.000000285 0.000000426 38 1 0.000001433 0.000000465 0.000000471 39 1 0.000002050 0.000000667 0.000000589 40 1 0.000001634 0.000000532 0.000000191 41 1 0.000001001 0.000000328 0.000000084 42 1 -0.000000542 -0.000000183 -0.000000797 43 1 -0.000000393 -0.000000141 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002549 RMS 0.000000793 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 0.000000014 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 25 98 DE= -6.82D-12 DEPred=-1.01D-12 R= 6.75D+00 Trust test= 6.75D+00 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00069 0.00241 0.00373 0.00519 0.00686 Eigenvalues --- 0.01148 0.01506 0.01558 0.01717 0.01797 Eigenvalues --- 0.01800 0.01847 0.01954 0.02073 0.02080 Eigenvalues --- 0.02099 0.02126 0.02139 0.02146 0.02181 Eigenvalues --- 0.02184 0.02190 0.02211 0.02219 0.02270 Eigenvalues --- 0.02393 0.02427 0.02481 0.02500 0.02508 Eigenvalues --- 0.02556 0.03785 0.04808 0.05008 0.05506 Eigenvalues --- 0.05728 0.06317 0.06668 0.07090 0.07386 Eigenvalues --- 0.07762 0.08491 0.09322 0.11253 0.12787 Eigenvalues --- 0.14982 0.15713 0.15755 0.15898 0.15999 Eigenvalues --- 0.16000 0.16003 0.16015 0.16057 0.16157 Eigenvalues --- 0.16225 0.16319 0.18946 0.21683 0.22074 Eigenvalues --- 0.22687 0.22995 0.23265 0.23720 0.23822 Eigenvalues --- 0.23896 0.24124 0.24271 0.24832 0.24966 Eigenvalues --- 0.25116 0.25273 0.25854 0.26240 0.26307 Eigenvalues --- 0.27658 0.28468 0.32072 0.33493 0.34298 Eigenvalues --- 0.34492 0.34777 0.34987 0.35242 0.35347 Eigenvalues --- 0.35364 0.35379 0.35452 0.35557 0.35834 Eigenvalues --- 0.35906 0.36007 0.36436 0.36904 0.40093 Eigenvalues --- 0.40693 0.40852 0.41360 0.42107 0.42551 Eigenvalues --- 0.43359 0.44327 0.44897 0.45734 0.45983 Eigenvalues --- 0.46696 0.46797 0.47034 0.47997 0.48903 Eigenvalues --- 0.49684 0.50738 0.51908 0.52470 0.52662 Eigenvalues --- 0.53788 0.54139 0.54533 0.55806 0.57326 Eigenvalues --- 0.60043 0.65920 1.26663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-4.20853423D-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= 6.93519012D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00001 0.00001 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00001 -0.00001 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00001 -0.00001 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76031 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 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0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00001 0.00001 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92507 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16569 -0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 -0.00001 -0.00001 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00001 -0.00001 2.00500 D42 -1.08076 0.00000 0.00000 -0.00001 -0.00001 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00001 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0.00007 0.00007 0.05913 D82 -3.08173 0.00000 0.00000 0.00007 0.00007 -3.08166 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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 0.000050 0.000004 NO Predicted change in Energy=-7.343187D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200612 5.357084 7.722676 2 9 0 -0.350305 7.417690 1.470714 3 9 0 2.953030 10.149582 4.813956 4 8 0 2.730490 5.925541 5.047782 5 1 0 1.785838 5.732442 4.980414 6 7 0 5.157766 6.088605 1.631145 7 7 0 4.905921 8.150327 2.525116 8 7 0 4.746076 7.199304 3.470559 9 7 0 1.883065 7.727622 8.746274 10 7 0 -0.105839 9.147181 15.942175 11 6 0 5.151239 7.434017 1.443947 12 6 0 4.894552 5.980218 2.920193 13 6 0 4.414721 7.548946 4.828000 14 6 0 2.915038 7.317001 5.135230 15 6 0 2.014594 8.094485 4.123506 16 6 0 1.193863 7.391067 3.236669 17 6 0 0.433617 8.105372 2.323359 18 6 0 0.416654 9.500934 2.307385 19 6 0 1.256368 10.198361 3.160821 20 6 0 2.045562 9.486278 4.024498 21 6 0 2.563410 7.842093 6.471006 22 6 0 2.206527 7.121620 7.593468 23 6 0 1.769010 5.504594 9.340599 24 6 0 1.643022 6.851169 9.725541 25 6 0 1.270526 7.320971 11.068318 26 6 0 1.069495 6.427818 12.128656 27 6 0 0.715430 6.893325 13.384792 28 6 0 0.558111 8.269101 13.595899 29 6 0 0.758843 9.171600 12.542465 30 6 0 1.112155 8.695742 11.291212 31 6 0 0.192001 8.753352 14.890253 32 1 0 5.338823 7.900866 0.486284 33 1 0 4.803937 5.067555 3.491083 34 1 0 1.168698 6.308321 3.199096 35 1 0 -0.299732 9.996183 1.651368 36 1 0 2.577561 8.920126 6.596194 37 1 0 1.618262 4.621560 9.947179 38 1 0 1.190784 5.359530 11.987105 39 1 0 0.561521 6.197749 14.202244 40 1 0 0.636663 10.236128 12.709716 41 1 0 1.268820 9.385403 10.469539 42 1 0 4.668671 8.597131 4.970104 43 1 0 4.999602 6.932005 5.514455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059767 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785493 4.951083 4.236357 0.000000 5 H 2.798737 4.440852 4.571780 0.966537 0.000000 6 N 6.810773 5.668425 5.610943 4.194242 4.765958 7 N 6.491189 5.410770 3.612422 4.005748 4.648611 8 N 5.287122 5.479067 3.704574 2.858792 3.632404 9 N 2.601546 7.616941 4.740658 4.200532 4.262851 10 N 9.340489 14.576492 11.584418 11.709464 11.636112 11 C 7.241704 5.501633 4.854212 4.595993 5.169902 12 C 5.541610 5.628130 4.973876 3.035257 3.737647 13 C 4.252727 5.830444 2.983294 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525703 3.617749 2.362372 2.463963 2.523068 16 C 5.027413 2.346010 3.632067 2.790899 2.478330 17 C 6.310941 1.347013 4.090148 4.177293 3.810413 18 C 7.048360 2.372372 3.624479 5.064292 4.818847 19 C 6.718637 3.629048 2.369366 4.898025 4.851360 20 C 5.545341 4.067069 1.373577 3.767637 3.882335 21 C 2.805988 5.802825 2.867425 2.393043 2.697612 22 C 1.769271 6.641775 4.177500 2.861060 2.989122 23 C 1.680986 8.371770 6.593051 4.419267 4.366167 24 C 2.560208 8.510962 6.059647 4.890890 4.877312 25 C 3.989390 9.733984 7.067453 6.350242 6.312808 26 C 4.673175 10.797566 8.420455 7.290402 7.217621 27 C 6.051889 11.973137 9.437653 8.631501 8.551432 28 C 6.758136 12.188939 9.294856 9.125886 9.064686 29 C 6.313446 11.264550 8.093254 8.402058 8.370612 30 C 5.006579 10.010714 6.888927 7.019505 7.004368 31 C 8.181889 13.496745 10.540611 10.550577 10.481942 32 H 8.287615 5.793853 5.429317 5.613606 6.125600 33 H 4.976697 6.014253 5.568021 2.731050 3.430613 34 H 4.736293 2.554481 4.532869 2.450175 1.971191 35 H 8.039511 2.585308 4.539378 6.106390 5.797555 36 H 3.755838 6.090999 2.197478 3.374687 3.660452 37 H 2.414237 9.140244 7.660980 5.190521 5.092238 38 H 4.382364 10.826147 8.803645 7.130587 7.041794 39 H 6.736330 12.822307 10.463089 9.411838 9.314376 40 H 7.149935 11.628967 8.228977 9.037173 9.019196 41 H 4.963955 9.352664 5.950307 6.595648 6.613768 42 H 4.915880 6.231126 2.319032 3.301511 4.064146 43 H 3.897558 6.723781 3.877107 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002194 6.929585 6.025705 0.000000 10 N 15.552043 14.357192 13.523184 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005694 15.516779 12 C 1.320104 2.205808 1.345778 6.787171 14.304041 13 C 3.592297 2.430270 1.440379 4.668413 12.104327 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484969 3.304200 2.947657 4.639167 12.053437 16 C 4.470642 3.855147 3.565066 5.562735 12.891976 17 C 5.183058 4.477079 4.553497 6.595259 13.669255 18 C 5.880427 4.693087 5.039282 6.837712 13.649383 19 C 5.869490 4.232942 4.611761 6.139592 12.896651 20 C 5.192123 3.494935 3.581882 5.041274 12.115054 21 C 5.764517 4.599176 3.765619 2.377565 9.926288 22 C 6.732476 5.833795 4.842904 1.341949 8.896676 23 C 8.441589 7.955560 6.796494 2.303928 7.769448 24 C 8.857436 8.011270 6.991061 1.335947 6.853957 25 C 10.280544 9.321493 8.355847 2.435663 5.383671 26 C 11.270615 10.483949 9.437959 3.713744 4.829004 27 C 12.590876 11.707811 10.706621 4.855437 3.506360 28 C 13.002566 11.894528 11.009360 5.056437 2.591693 29 C 12.161920 10.889837 10.103834 4.214263 3.508034 30 C 10.792638 9.567371 8.752561 2.829889 4.828951 31 C 14.407069 13.246935 12.392096 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955429 16.434179 33 H 2.151071 3.232179 2.132633 6.574533 13.992104 34 H 4.291784 4.220672 3.696644 5.770263 13.117533 35 H 6.712217 5.591909 6.049146 7.762002 14.317317 36 H 6.271099 4.752634 4.175318 2.554846 9.726230 37 H 9.156240 8.851436 7.640326 3.340646 7.706734 38 H 11.113704 10.541349 9.410442 4.073094 5.627621 39 H 13.385436 12.611173 11.562122 5.818470 3.488823 40 H 12.664006 11.238470 10.558010 4.853348 3.490832 41 H 10.203431 8.824272 8.115174 2.468841 5.647671 42 H 4.204827 2.496776 2.051474 4.772327 11.978517 43 H 3.976989 3.229433 2.076833 4.559655 11.819893 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317390 3.257583 1.548302 0.000000 15 C 4.177893 3.769913 2.560182 1.561687 0.000000 16 C 4.344712 3.973129 3.595996 2.563681 1.398169 17 C 4.845621 4.977192 4.736246 3.832179 2.395859 18 C 5.237744 5.729096 5.113541 4.359839 2.798180 19 C 5.075359 5.575573 4.446805 3.866744 2.434741 20 C 4.529487 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637787 2.492540 1.477722 2.423976 22 C 6.825359 5.510696 3.564624 2.565755 3.608870 23 C 8.804502 7.156594 5.616290 4.720523 5.829743 24 C 9.012885 7.592349 5.670549 4.786020 5.750365 25 C 10.377920 9.017933 6.991388 6.156783 7.027259 26 C 11.481989 9.981342 8.108455 7.287296 8.231246 27 C 12.749609 11.305160 9.345228 8.548278 9.428787 28 C 13.017838 11.747952 9.605629 8.834281 9.585304 29 C 12.061900 10.948841 8.689731 7.934473 8.579974 30 C 10.717965 9.578860 7.348143 6.561055 7.249270 31 C 14.392283 13.156237 10.978656 10.229297 10.939780 32 H 1.081783 3.132121 4.452899 5.275256 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164457 34 H 4.495372 3.750657 3.837858 2.795667 2.181848 35 H 6.026674 6.687188 6.189186 5.445186 3.883816 36 H 5.947940 5.246379 2.895134 2.195067 2.666983 37 H 9.627917 7.871376 6.526544 5.665853 6.792161 38 H 11.451938 9.813870 8.151080 7.331640 8.366291 39 H 13.614992 12.087478 10.224937 9.434114 10.358088 40 H 12.455953 11.492482 9.144185 8.431200 8.955910 41 H 10.017105 9.040677 6.715373 5.953418 6.518802 42 H 3.744261 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394990 2.720136 2.366862 1.369608 0.000000 21 C 3.541189 4.669937 4.969513 4.268218 2.992811 22 C 4.481048 5.646683 6.066915 5.478823 4.284281 23 C 6.414634 7.601907 8.201568 7.777140 6.647648 24 C 6.526767 7.604472 7.972094 7.378940 6.293467 25 C 7.832337 8.819864 9.068367 8.414754 7.409766 26 C 8.944873 9.968068 10.311528 9.730056 8.716895 27 C 10.171580 11.131207 11.384105 10.758506 9.803456 28 C 10.415794 11.274416 11.356407 10.634869 9.762466 29 C 9.484586 10.279725 10.246093 9.450768 8.620350 30 C 8.159934 9.012843 9.046614 8.269336 7.368944 31 C 11.775634 12.585908 12.607058 11.865938 11.047058 32 H 5.000521 5.241919 5.486745 5.394263 5.087049 33 H 4.300706 5.449001 6.348562 6.246558 5.236247 34 H 1.083690 2.129942 3.399044 3.891216 3.398469 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941960 4.849479 4.837432 3.896309 2.686479 37 H 7.271948 8.465398 9.144321 8.791264 7.676341 38 H 8.983166 10.074767 10.556869 10.065877 9.009095 39 H 11.048425 12.031762 12.345837 11.764384 10.798301 40 H 9.906738 10.604610 10.430600 9.569057 8.830644 41 H 7.503159 8.288323 8.207332 7.353803 6.492461 42 H 4.066162 5.018243 5.097703 4.181058 2.926680 43 H 4.459001 5.692812 6.155331 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726746 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621181 5.691925 4.221625 32 H 6.597217 7.805804 9.842997 10.006232 11.351950 33 H 4.647361 5.272124 6.604440 7.213954 8.658948 34 H 3.873381 4.587925 6.222895 6.566137 7.934764 35 H 6.005548 7.060666 9.142119 8.880185 9.914707 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943585 38 H 6.202787 4.841564 2.712818 2.746666 2.167436 39 H 8.153739 6.872808 5.057082 4.651609 3.403793 40 H 6.954513 6.191980 5.917818 4.623419 3.405013 41 H 4.477280 3.778332 4.072515 2.667565 2.149516 42 H 2.693495 3.888615 6.088764 5.900603 7.096773 43 H 2.770970 3.487049 5.207072 5.385759 6.700947 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487668 13.739084 13.958969 12.959263 11.629404 33 H 9.508104 10.859780 11.418592 10.730028 9.361358 34 H 8.930911 10.212546 10.597688 9.780844 8.437140 35 H 11.152649 12.179143 12.099195 10.973446 9.829098 36 H 6.252519 7.325334 7.314224 6.223272 4.923511 37 H 2.884884 4.218199 5.267032 5.308199 4.319899 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300895 9.451881 9.560786 8.541512 7.253616 43 H 7.710227 8.960905 9.317961 8.508393 7.182892 31 32 33 34 35 31 C 0.000000 32 H 15.319622 0.000000 33 H 12.837295 4.164441 0.000000 34 H 11.983959 5.223552 3.852236 0.000000 35 H 13.306183 6.127077 7.329622 4.260525 0.000000 36 H 8.631924 6.781922 5.425936 4.510732 5.821342 37 H 6.598477 10.681992 7.213087 6.970215 10.069049 38 H 4.576446 12.487334 9.237019 8.839106 11.425745 39 H 2.672267 14.623638 11.576027 11.020443 13.141322 40 H 2.674152 13.303235 11.360613 10.303525 11.100517 41 H 4.593663 10.882746 8.935308 7.895430 8.977391 42 H 10.884591 4.586778 3.829323 4.541468 6.136479 43 H 10.692797 5.131888 2.758350 4.519480 7.238478 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607792 2.211026 0.000000 39 H 8.326329 4.659039 2.450596 0.000000 40 H 6.547831 6.333918 4.960889 4.306018 0.000000 41 H 4.114862 4.805119 4.303109 4.959284 2.478255 42 H 2.668564 7.062679 8.474436 10.385476 8.879470 43 H 3.314976 6.034953 7.673002 9.783320 9.040146 41 42 43 41 H 0.000000 42 H 6.513382 0.000000 43 H 6.670139 1.782829 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): 0.3167426 0.0585090 0.0553884 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 2805.6454919599 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000066 0.000038 -0.000023 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2489. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3463 1165. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2822 1250. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 Conv=0.68D-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 0.000000236 0.000000093 0.000000181 2 9 -0.000001534 -0.000000493 0.000000711 3 9 -0.000000606 -0.000000224 -0.000000469 4 8 -0.000000529 -0.000000140 -0.000000012 5 1 -0.000000555 -0.000000181 0.000000263 6 7 -0.000001449 -0.000000452 -0.000000709 7 7 -0.000001244 -0.000000387 -0.000000848 8 7 -0.000000936 -0.000000330 -0.000000693 9 7 0.000000535 0.000000189 0.000000018 10 7 0.000002546 0.000000831 0.000000496 11 6 -0.000001554 -0.000000542 -0.000000829 12 6 -0.000001182 -0.000000382 -0.000000630 13 6 -0.000000621 -0.000000196 -0.000000607 14 6 -0.000000446 -0.000000215 -0.000000187 15 6 -0.000000784 -0.000000238 0.000000037 16 6 -0.000001026 -0.000000348 0.000000303 17 6 -0.000001277 -0.000000396 0.000000440 18 6 -0.000001263 -0.000000371 0.000000354 19 6 -0.000001065 -0.000000394 -0.000000001 20 6 -0.000000782 -0.000000216 -0.000000148 21 6 -0.000000115 0.000000013 -0.000000208 22 6 0.000000139 0.000000011 0.000000076 23 6 0.000000707 0.000000208 0.000000272 24 6 0.000000809 0.000000251 0.000000273 25 6 0.000001145 0.000000409 0.000000259 26 6 0.000001454 0.000000479 0.000000429 27 6 0.000001799 0.000000609 0.000000483 28 6 0.000001885 0.000000608 0.000000402 29 6 0.000001603 0.000000507 0.000000271 30 6 0.000001239 0.000000395 0.000000192 31 6 0.000002253 0.000000721 0.000000425 32 1 -0.000001807 -0.000000596 -0.000000914 33 1 -0.000000973 -0.000000324 -0.000000508 34 1 -0.000001059 -0.000000335 0.000000389 35 1 -0.000001475 -0.000000474 0.000000484 36 1 -0.000000072 -0.000000025 -0.000000227 37 1 0.000000830 0.000000255 0.000000416 38 1 0.000001396 0.000000470 0.000000497 39 1 0.000002042 0.000000669 0.000000570 40 1 0.000001648 0.000000532 0.000000187 41 1 0.000001015 0.000000330 0.000000094 42 1 -0.000000540 -0.000000183 -0.000000800 43 1 -0.000000385 -0.000000138 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002546 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000022 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 25 99 DE= 3.05D-11 DEPred=-7.34D-12 R=-4.15D+00 Trust test=-4.15D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00072 0.00261 0.00367 0.00516 0.00675 Eigenvalues --- 0.01149 0.01510 0.01559 0.01717 0.01799 Eigenvalues --- 0.01801 0.01847 0.01959 0.02074 0.02081 Eigenvalues --- 0.02102 0.02125 0.02139 0.02146 0.02181 Eigenvalues --- 0.02185 0.02190 0.02211 0.02219 0.02273 Eigenvalues --- 0.02396 0.02427 0.02480 0.02502 0.02508 Eigenvalues --- 0.02566 0.03792 0.04812 0.05007 0.05496 Eigenvalues --- 0.05629 0.06318 0.06666 0.07096 0.07383 Eigenvalues --- 0.07760 0.08491 0.09318 0.11241 0.12769 Eigenvalues --- 0.14925 0.15706 0.15753 0.15892 0.15997 Eigenvalues --- 0.16000 0.16003 0.16014 0.16059 0.16154 Eigenvalues --- 0.16223 0.16315 0.18937 0.21707 0.22074 Eigenvalues --- 0.22670 0.22993 0.23256 0.23724 0.23814 Eigenvalues --- 0.23894 0.24126 0.24271 0.24832 0.24966 Eigenvalues --- 0.25115 0.25276 0.25852 0.26281 0.26304 Eigenvalues --- 0.27662 0.28461 0.32072 0.33458 0.34295 Eigenvalues --- 0.34488 0.34770 0.34986 0.35240 0.35347 Eigenvalues --- 0.35364 0.35377 0.35452 0.35558 0.35834 Eigenvalues --- 0.35906 0.36005 0.36426 0.36908 0.40077 Eigenvalues --- 0.40733 0.40824 0.41370 0.42114 0.42554 Eigenvalues --- 0.43359 0.44284 0.44917 0.45733 0.45976 Eigenvalues --- 0.46697 0.46802 0.47033 0.48014 0.48870 Eigenvalues --- 0.49690 0.50703 0.51945 0.52461 0.52676 Eigenvalues --- 0.53781 0.54126 0.54530 0.55802 0.57321 Eigenvalues --- 0.60036 0.65892 1.26643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-9.41716756D-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: 0.42895 0.57105 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 -0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 -0.00000 0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 -0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 0.00000 2.19595 R16 2.04427 -0.00000 -0.00000 0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 -0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 -0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 -0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 -0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 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1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 -0.00000 -0.00000 0.00000 0.00000 1.91617 A6 2.11302 0.00000 -0.00000 0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 -0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 0.00000 2.15148 A11 2.12135 -0.00000 -0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 -0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 -0.00000 0.00000 0.00000 2.14113 A15 1.95354 -0.00000 -0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 -0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 -0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 -0.00000 0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 -0.00000 0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 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0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13931 D98 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 -0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.990843D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200631 5.357082 7.722679 2 9 0 -0.350327 7.417673 1.470749 3 9 0 2.953034 10.149579 4.813953 4 8 0 2.730514 5.925538 5.047785 5 1 0 1.785863 5.732433 4.980418 6 7 0 5.157763 6.088618 1.631129 7 7 0 4.905914 8.150338 2.525104 8 7 0 4.746081 7.199313 3.470548 9 7 0 1.883078 7.727620 8.746274 10 7 0 -0.105864 9.147191 15.942162 11 6 0 5.151228 7.434030 1.443933 12 6 0 4.894559 5.980228 2.920180 13 6 0 4.414734 7.548953 4.827991 14 6 0 2.915055 7.316999 5.135231 15 6 0 2.014598 8.094479 4.123516 16 6 0 1.193859 7.391056 3.236688 17 6 0 0.433601 8.105358 2.323385 18 6 0 0.416633 9.500920 2.307410 19 6 0 1.256354 10.198351 3.160837 20 6 0 2.045559 9.486272 4.024506 21 6 0 2.563430 7.842090 6.471009 22 6 0 2.206545 7.121618 7.593470 23 6 0 1.769022 5.504592 9.340600 24 6 0 1.643030 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069447 6.427817 12.128643 27 6 0 0.715375 6.893326 13.384776 28 6 0 0.558099 8.269106 13.595890 29 6 0 0.758878 9.171606 12.542467 30 6 0 1.112196 8.695746 11.291217 31 6 0 0.191982 8.753359 14.890242 32 1 0 5.338803 7.900881 0.486268 33 1 0 4.803953 5.067564 3.491069 34 1 0 1.168697 6.308310 3.199115 35 1 0 -0.299764 9.996165 1.651403 36 1 0 2.577581 8.920123 6.596196 37 1 0 1.618274 4.621558 9.947180 38 1 0 1.190699 5.359526 11.987085 39 1 0 0.561428 6.197749 14.202220 40 1 0 0.636732 10.236137 12.709724 41 1 0 1.268898 9.385408 10.469552 42 1 0 4.668679 8.597139 4.970094 43 1 0 4.999623 6.932014 5.514442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059749 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440847 4.571781 0.966537 0.000000 6 N 6.810782 5.668436 5.610936 4.194242 4.765954 7 N 6.491196 5.410780 3.612414 4.005749 4.648608 8 N 5.287131 5.479074 3.704568 2.858792 3.632401 9 N 2.601545 7.616918 4.740659 4.200533 4.262851 10 N 9.340490 14.576447 11.584416 11.709464 11.636109 11 C 7.241712 5.501645 4.854204 4.595993 5.169898 12 C 5.541621 5.628138 4.973870 3.035257 3.737643 13 C 4.252737 5.830448 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525696 3.617749 2.362372 2.463963 2.523066 16 C 5.027400 2.346010 3.632067 2.790900 2.478325 17 C 6.310926 1.347013 4.090148 4.177293 3.810408 18 C 7.048346 2.372372 3.624479 5.064292 4.818844 19 C 6.718627 3.629048 2.369366 4.898026 4.851358 20 C 5.545335 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802819 2.867426 2.393043 2.697614 22 C 1.769270 6.641759 4.177501 2.861060 2.989122 23 C 1.680987 8.371743 6.593052 4.419268 4.366164 24 C 2.560208 8.510934 6.059648 4.890891 4.877310 25 C 3.989390 9.733950 7.067454 6.350243 6.312805 26 C 4.673176 10.797513 8.420458 7.290404 7.217613 27 C 6.051891 11.973083 9.437654 8.631502 8.551424 28 C 6.758137 12.188898 9.294855 9.125887 9.064683 29 C 6.313447 11.264527 8.093250 8.402058 8.370615 30 C 5.006579 10.010696 6.888924 7.019505 7.004372 31 C 8.181890 13.496701 10.540609 10.550577 10.481940 32 H 8.287622 5.793867 5.429308 5.613607 6.125596 33 H 4.976709 6.014259 5.568016 2.731050 3.430610 34 H 4.736280 2.554480 4.532870 2.450177 1.971184 35 H 8.039494 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197480 3.374687 3.660455 37 H 2.414237 9.140215 7.660981 5.190522 5.092235 38 H 4.382366 10.826083 8.803651 7.130589 7.041780 39 H 6.736331 12.822241 10.463092 9.411839 9.314364 40 H 7.149936 11.628955 8.228970 9.037173 9.019203 41 H 4.963955 9.352664 5.950300 6.595649 6.613779 42 H 4.915888 6.231130 2.319028 3.301511 4.064145 43 H 3.897574 6.723785 3.877104 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002199 6.929588 6.025710 0.000000 10 N 15.552052 14.357197 13.523194 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516784 12 C 1.320105 2.205808 1.345778 6.787177 14.304053 13 C 3.592297 2.430270 1.440379 4.668421 12.104337 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639158 12.053422 16 C 4.470649 3.855154 3.565071 5.562719 12.891949 17 C 5.183066 4.477086 4.553502 6.595239 13.669218 18 C 5.880432 4.693092 5.039286 6.837692 13.649344 19 C 5.869490 4.232943 4.611761 6.139577 12.896622 20 C 5.192120 3.494933 3.581880 5.041266 12.115038 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732480 5.833798 4.842909 1.341949 8.896676 23 C 8.441600 7.955568 6.796505 2.303928 7.769449 24 C 8.857445 8.011277 6.991071 1.335947 6.853958 25 C 10.280554 9.321500 8.355857 2.435663 5.383671 26 C 11.270634 10.483965 9.437980 3.713745 4.829004 27 C 12.590893 11.707826 10.706640 4.855438 3.506360 28 C 13.002575 11.894534 11.009370 5.056437 2.591693 29 C 12.161921 10.889833 10.103834 4.214262 3.508034 30 C 10.792638 9.567367 8.752559 2.829887 4.828951 31 C 14.407078 13.246941 12.392106 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574541 13.992119 34 H 4.291794 4.220682 3.696653 5.770247 13.117507 35 H 6.712223 5.591915 6.049150 7.761978 14.317268 36 H 6.271097 4.752631 4.175316 2.554845 9.726228 37 H 9.156252 8.851445 7.640338 3.340646 7.706738 38 H 11.113731 10.541374 9.410472 4.073096 5.627620 39 H 13.385460 12.611194 11.562147 5.818471 3.488823 40 H 12.664000 11.238459 10.558003 4.853346 3.490832 41 H 10.203422 8.824259 8.115163 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772335 11.978527 43 H 3.976989 3.229433 2.076833 4.559669 11.819914 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177895 3.769914 2.560183 1.561687 0.000000 16 C 4.344719 3.973134 3.595999 2.563682 1.398170 17 C 4.845629 4.977197 4.736249 3.832180 2.395859 18 C 5.237749 5.729099 5.113543 4.359839 2.798179 19 C 5.075359 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825362 5.510702 3.564631 2.565755 3.608863 23 C 8.804511 7.156607 5.616302 4.720524 5.829734 24 C 9.012892 7.592359 5.670559 4.786020 5.750354 25 C 10.377927 9.017944 6.991399 6.156783 7.027246 26 C 11.482005 9.981364 8.108478 7.287299 8.231229 27 C 12.749623 11.305181 9.345249 8.548280 9.428770 28 C 13.017844 11.747964 9.605640 8.834280 9.585289 29 C 12.061898 10.948843 8.689732 7.934470 8.579964 30 C 10.717962 9.578861 7.348141 6.561052 7.249262 31 C 14.392289 13.156249 10.978667 10.229296 10.939764 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495383 3.750666 3.837863 2.795669 2.181849 35 H 6.026682 6.687192 6.189189 5.445186 3.883816 36 H 5.947937 5.246377 2.895132 2.195067 2.666981 37 H 9.627927 7.871389 6.526556 5.665853 6.792151 38 H 11.451962 9.813900 8.151112 7.331645 8.366272 39 H 13.615012 12.087505 10.224964 9.434117 10.358068 40 H 12.455943 11.492477 9.144177 8.431196 8.955903 41 H 10.017093 9.040668 6.715360 5.953413 6.518799 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541184 4.669932 4.969508 4.268214 2.992808 22 C 4.481036 5.646669 6.066902 5.478813 4.284275 23 C 6.414616 7.601884 8.201546 7.777126 6.647640 24 C 6.526748 7.604447 7.972070 7.378923 6.293458 25 C 7.832315 8.819835 9.068338 8.414733 7.409754 26 C 8.944840 9.968025 10.311486 9.730026 8.716879 27 C 10.171547 11.131163 11.384060 10.758475 9.803439 28 C 10.415768 11.274382 11.356371 10.634843 9.762451 29 C 9.484571 10.279705 10.246071 9.450750 8.620339 30 C 8.159921 9.012827 9.046596 8.269322 7.368934 31 C 11.775608 12.585872 12.607020 11.865910 11.047042 32 H 5.000529 5.241928 5.486751 5.394263 5.087046 33 H 4.300710 5.449005 6.348565 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849475 4.837428 3.896306 2.686478 37 H 7.271929 8.465374 9.144298 8.791249 7.676333 38 H 8.983127 10.074715 10.556819 10.065843 9.009078 39 H 11.048386 12.031709 12.345784 11.764348 10.798282 40 H 9.906729 10.604599 10.430586 9.569044 8.830635 41 H 7.503158 8.288322 8.207329 7.353798 6.492457 42 H 4.066166 5.018247 5.097706 4.181059 2.926679 43 H 4.459004 5.692814 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726748 3.019094 2.506616 1.400876 27 C 7.219116 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548943 4.971854 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805806 9.843004 10.006238 11.351955 33 H 4.647363 5.272131 6.604455 7.213967 8.658961 34 H 3.873377 4.587914 6.222876 6.566119 7.934743 35 H 6.005541 7.060650 9.142093 8.880156 9.914672 36 H 1.085371 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202791 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872810 5.057083 4.651610 3.403793 40 H 6.954509 6.191978 5.917820 4.623419 3.405013 41 H 4.477275 3.778329 4.072516 2.667565 2.149516 42 H 2.693496 3.888621 6.088776 5.900614 7.096784 43 H 2.770973 3.487061 5.207092 5.385778 6.700967 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487682 13.739096 13.958973 12.959259 11.629399 33 H 9.508129 10.859803 11.418607 10.730033 9.361361 34 H 8.930879 10.212513 10.597664 9.780830 8.437129 35 H 11.152597 12.179088 12.099151 10.973419 9.829077 36 H 6.252522 7.325335 7.314222 6.223268 4.923506 37 H 2.884885 4.218202 5.267036 5.308203 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300919 9.451903 9.560797 8.541510 7.253612 43 H 7.710263 8.960940 9.317981 8.508398 7.182894 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837310 4.164441 0.000000 34 H 11.983934 5.223563 3.852243 0.000000 35 H 13.306136 6.127086 7.329626 4.260525 0.000000 36 H 8.631922 6.781919 5.425935 4.510730 5.821337 37 H 6.598481 10.682001 7.213103 6.970196 10.069022 38 H 4.576446 12.487355 9.237053 8.839066 11.425684 39 H 2.672267 14.623655 11.576057 11.020404 13.141257 40 H 2.674152 13.303224 11.360611 10.303518 11.100499 41 H 4.593662 10.882734 8.935302 7.895430 8.977387 42 H 10.884602 4.586778 3.829323 4.541474 6.136482 43 H 10.692817 5.131888 2.758351 4.519484 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607797 2.211025 0.000000 39 H 8.326331 4.659041 2.450596 0.000000 40 H 6.547825 6.333922 4.960889 4.306018 0.000000 41 H 4.114854 4.805123 4.303109 4.959284 2.478255 42 H 2.668561 7.062691 8.474471 10.385506 8.879459 43 H 3.314975 6.034973 7.673053 9.783364 9.040140 41 42 43 41 H 0.000000 42 H 6.513364 0.000000 43 H 6.670125 1.782829 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): 0.3167419 0.0585090 0.0553885 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 2805.6457805296 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1697 178. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2903 715. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000217 0.000000066 0.000000205 2 9 -0.000001531 -0.000000488 0.000000722 3 9 -0.000000580 -0.000000190 -0.000000449 4 8 -0.000000529 -0.000000170 -0.000000008 5 1 -0.000000548 -0.000000175 0.000000277 6 7 -0.000001486 -0.000000512 -0.000000711 7 7 -0.000001234 -0.000000418 -0.000000812 8 7 -0.000000968 -0.000000325 -0.000000697 9 7 0.000000515 0.000000156 0.000000077 10 7 0.000002549 0.000000828 0.000000498 11 6 -0.000001537 -0.000000489 -0.000000825 12 6 -0.000001132 -0.000000358 -0.000000612 13 6 -0.000000581 -0.000000197 -0.000000631 14 6 -0.000000507 -0.000000166 -0.000000186 15 6 -0.000000787 -0.000000252 -0.000000018 16 6 -0.000001027 -0.000000318 0.000000293 17 6 -0.000001288 -0.000000408 0.000000446 18 6 -0.000001303 -0.000000443 0.000000305 19 6 -0.000001040 -0.000000299 0.000000022 20 6 -0.000000798 -0.000000290 -0.000000134 21 6 -0.000000123 -0.000000047 -0.000000116 22 6 0.000000195 0.000000076 0.000000023 23 6 0.000000675 0.000000229 0.000000299 24 6 0.000000792 0.000000261 0.000000197 25 6 0.000001172 0.000000370 0.000000273 26 6 0.000001472 0.000000481 0.000000412 27 6 0.000001827 0.000000588 0.000000469 28 6 0.000001885 0.000000616 0.000000382 29 6 0.000001582 0.000000520 0.000000249 30 6 0.000001227 0.000000406 0.000000196 31 6 0.000002244 0.000000737 0.000000456 32 1 -0.000001804 -0.000000595 -0.000000927 33 1 -0.000000970 -0.000000319 -0.000000516 34 1 -0.000001048 -0.000000335 0.000000397 35 1 -0.000001468 -0.000000468 0.000000470 36 1 -0.000000085 -0.000000032 -0.000000239 37 1 0.000000848 0.000000283 0.000000419 38 1 0.000001424 0.000000467 0.000000479 39 1 0.000002052 0.000000669 0.000000579 40 1 0.000001636 0.000000531 0.000000187 41 1 0.000001003 0.000000327 0.000000087 42 1 -0.000000543 -0.000000187 -0.000000796 43 1 -0.000000397 -0.000000134 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002549 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000009 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 25 100 DE= -3.82D-11 DEPred=-8.99D-12 R= 4.25D+00 Trust test= 4.25D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00069 0.00240 0.00375 0.00519 0.00691 Eigenvalues --- 0.01151 0.01506 0.01559 0.01717 0.01796 Eigenvalues --- 0.01799 0.01847 0.01953 0.02073 0.02080 Eigenvalues --- 0.02098 0.02126 0.02139 0.02146 0.02181 Eigenvalues --- 0.02184 0.02190 0.02211 0.02219 0.02270 Eigenvalues --- 0.02394 0.02427 0.02481 0.02501 0.02508 Eigenvalues --- 0.02558 0.03788 0.04807 0.05011 0.05506 Eigenvalues --- 0.05732 0.06325 0.06668 0.07088 0.07387 Eigenvalues --- 0.07760 0.08491 0.09322 0.11265 0.12790 Eigenvalues --- 0.14999 0.15713 0.15754 0.15896 0.16000 Eigenvalues --- 0.16001 0.16003 0.16016 0.16059 0.16160 Eigenvalues --- 0.16227 0.16322 0.18962 0.21683 0.22075 Eigenvalues --- 0.22686 0.22995 0.23264 0.23726 0.23821 Eigenvalues --- 0.23896 0.24128 0.24272 0.24837 0.24966 Eigenvalues --- 0.25117 0.25282 0.25853 0.26270 0.26316 Eigenvalues --- 0.27659 0.28475 0.32068 0.33494 0.34301 Eigenvalues --- 0.34491 0.34780 0.34987 0.35241 0.35348 Eigenvalues --- 0.35364 0.35379 0.35452 0.35558 0.35835 Eigenvalues --- 0.35907 0.36009 0.36438 0.36918 0.40102 Eigenvalues --- 0.40708 0.40864 0.41374 0.42111 0.42554 Eigenvalues --- 0.43360 0.44347 0.44905 0.45737 0.45981 Eigenvalues --- 0.46695 0.46798 0.47044 0.48009 0.48905 Eigenvalues --- 0.49694 0.50750 0.51924 0.52473 0.52676 Eigenvalues --- 0.53800 0.54137 0.54534 0.55805 0.57329 Eigenvalues --- 0.60040 0.65907 1.26664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.16199376D-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: 0.65154 0.34846 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 0.00000 3.34344 R2 3.17660 -0.00000 -0.00000 0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49464 0.00000 -0.00000 0.00000 -0.00000 2.49464 R9 2.55208 -0.00000 -0.00000 0.00000 -0.00000 2.55208 R10 2.49430 0.00000 -0.00000 0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 0.00000 2.54315 R12 2.72192 -0.00000 -0.00000 0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 0.00000 2.53592 R14 2.52457 -0.00000 -0.00000 0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 -0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 0.00000 2.05570 R20 2.06484 -0.00000 -0.00000 0.00000 -0.00000 2.06484 R21 2.95116 0.00000 -0.00000 0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 0.00000 2.79249 R23 2.64216 -0.00000 -0.00000 0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 -0.00000 0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 -0.00000 0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 -0.00000 0.00000 2.61840 R29 2.06044 0.00000 -0.00000 0.00000 -0.00000 2.06044 R30 2.58818 0.00000 -0.00000 0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 -0.00000 0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 -0.00000 0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 -0.00000 0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 -0.00000 0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 -0.00000 0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 -0.00000 0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 -0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 0.00000 0.00000 -0.00000 0.00000 2.64866 R43 2.70164 0.00000 0.00000 -0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 -0.00000 -0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 0.00000 -0.00000 0.00000 -0.00000 1.90737 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 -0.00000 0.00000 1.78572 A5 1.91617 0.00000 -0.00000 0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 0.00000 2.25323 A8 1.95708 -0.00000 -0.00000 0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 -0.00000 0.00000 -0.00000 2.01033 A10 2.15148 -0.00000 -0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 -0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 -0.00000 0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 0.00000 1.87895 A17 1.90908 -0.00000 -0.00000 0.00000 -0.00000 1.90908 A18 1.92255 0.00000 -0.00000 0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 -0.00000 0.00000 1.91454 A21 1.83691 -0.00000 -0.00000 0.00000 -0.00000 1.83691 A22 1.95695 0.00000 -0.00000 0.00000 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D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13931 -0.00000 -0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.839498D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200625 5.357082 7.722678 2 9 0 -0.350322 7.417679 1.470740 3 9 0 2.953035 10.149580 4.813954 4 8 0 2.730507 5.925538 5.047784 5 1 0 1.785856 5.732435 4.980417 6 7 0 5.157763 6.088614 1.631133 7 7 0 4.905917 8.150334 2.525107 8 7 0 4.746080 7.199310 3.470551 9 7 0 1.883075 7.727620 8.746274 10 7 0 -0.105858 9.147188 15.942166 11 6 0 5.151231 7.434026 1.443936 12 6 0 4.894557 5.980225 2.920183 13 6 0 4.414731 7.548950 4.827993 14 6 0 2.915051 7.316999 5.135231 15 6 0 2.014598 8.094481 4.123513 16 6 0 1.193860 7.391060 3.236684 17 6 0 0.433605 8.105363 2.323379 18 6 0 0.416639 9.500925 2.307404 19 6 0 1.256359 10.198355 3.160833 20 6 0 2.045561 9.486274 4.024504 21 6 0 2.563425 7.842090 6.471008 22 6 0 2.206541 7.121618 7.593470 23 6 0 1.769018 5.504592 9.340600 24 6 0 1.643028 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069463 6.427818 12.128647 27 6 0 0.715393 6.893326 13.384781 28 6 0 0.558102 8.269105 13.595892 29 6 0 0.758865 9.171604 12.542466 30 6 0 1.112181 8.695744 11.291215 31 6 0 0.191986 8.753357 14.890244 32 1 0 5.338808 7.900876 0.486272 33 1 0 4.803948 5.067561 3.491072 34 1 0 1.168696 6.308314 3.199110 35 1 0 -0.299754 9.996172 1.651395 36 1 0 2.577577 8.920124 6.596196 37 1 0 1.618269 4.621558 9.947179 38 1 0 1.190728 5.359528 11.987092 39 1 0 0.561459 6.197749 14.202228 40 1 0 0.636707 10.236134 12.709720 41 1 0 1.268870 9.385406 10.469546 42 1 0 4.668678 8.597136 4.970096 43 1 0 4.999617 6.932010 5.514445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059753 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440848 4.571781 0.966537 0.000000 6 N 6.810780 5.668434 5.610938 4.194242 4.765955 7 N 6.491195 5.410777 3.612416 4.005749 4.648608 8 N 5.287129 5.479072 3.704569 2.858792 3.632401 9 N 2.601545 7.616924 4.740659 4.200532 4.262851 10 N 9.340490 14.576458 11.584416 11.709464 11.636110 11 C 7.241710 5.501642 4.854206 4.595993 5.169899 12 C 5.541618 5.628135 4.973871 3.035257 3.737644 13 C 4.252735 5.830447 2.983291 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525698 3.617749 2.362372 2.463963 2.523066 16 C 5.027404 2.346010 3.632066 2.790900 2.478326 17 C 6.310930 1.347013 4.090148 4.177293 3.810409 18 C 7.048349 2.372372 3.624479 5.064292 4.818844 19 C 6.718630 3.629048 2.369366 4.898025 4.851359 20 C 5.545337 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802821 2.867426 2.393043 2.697614 22 C 1.769270 6.641763 4.177501 2.861060 2.989122 23 C 1.680987 8.371750 6.593051 4.419268 4.366165 24 C 2.560208 8.510941 6.059647 4.890891 4.877311 25 C 3.989390 9.733959 7.067453 6.350242 6.312806 26 C 4.673176 10.797528 8.420457 7.290403 7.217616 27 C 6.051890 11.973098 9.437653 8.631502 8.551427 28 C 6.758137 12.188908 9.294855 9.125887 9.064684 29 C 6.313447 11.264531 8.093251 8.402058 8.370614 30 C 5.006579 10.010698 6.888925 7.019505 7.004371 31 C 8.181890 13.496712 10.540609 10.550577 10.481940 32 H 8.287620 5.793864 5.429311 5.613607 6.125597 33 H 4.976706 6.014257 5.568017 2.731050 3.430610 34 H 4.736284 2.554481 4.532870 2.450177 1.971186 35 H 8.039498 2.585308 4.539378 6.106391 5.797552 36 H 3.755838 6.090996 2.197479 3.374687 3.660454 37 H 2.414237 9.140222 7.660980 5.190522 5.092236 38 H 4.382366 10.826102 8.803649 7.130589 7.041785 39 H 6.736331 12.822260 10.463091 9.411839 9.314369 40 H 7.149935 11.628954 8.228972 9.037173 9.019200 41 H 4.963955 9.352660 5.950302 6.595648 6.613775 42 H 4.915886 6.231129 2.319029 3.301511 4.064145 43 H 3.897570 6.723784 3.877105 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929588 6.025709 0.000000 10 N 15.552050 14.357196 13.523192 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516783 12 C 1.320104 2.205808 1.345778 6.787176 14.304050 13 C 3.592297 2.430270 1.440379 4.668419 12.104335 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484970 3.304202 2.947657 4.639160 12.053425 16 C 4.470647 3.855152 3.565070 5.562722 12.891956 17 C 5.183064 4.477084 4.553501 6.595244 13.669227 18 C 5.880431 4.693091 5.039285 6.837696 13.649353 19 C 5.869490 4.232943 4.611761 6.139581 12.896629 20 C 5.192121 3.494933 3.581880 5.041268 12.115042 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732479 5.833797 4.842908 1.341949 8.896676 23 C 8.441597 7.955566 6.796502 2.303928 7.769449 24 C 8.857443 8.011275 6.991068 1.335947 6.853958 25 C 10.280551 9.321498 8.355855 2.435663 5.383671 26 C 11.270629 10.483961 9.437974 3.713744 4.829004 27 C 12.590888 11.707822 10.706635 4.855437 3.506360 28 C 13.002573 11.894532 11.009367 5.056437 2.591693 29 C 12.161921 10.889835 10.103835 4.214262 3.508034 30 C 10.792639 9.567369 8.752561 2.829887 4.828951 31 C 14.407076 13.246939 12.392104 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574539 13.992115 34 H 4.291792 4.220680 3.696651 5.770251 13.117513 35 H 6.712222 5.591914 6.049149 7.761984 14.317280 36 H 6.271098 4.752632 4.175316 2.554845 9.726229 37 H 9.156249 8.851443 7.640335 3.340646 7.706737 38 H 11.113723 10.541366 9.410463 4.073096 5.627621 39 H 13.385453 12.611188 11.562139 5.818470 3.488823 40 H 12.664003 11.238463 10.558006 4.853347 3.490832 41 H 10.203425 8.824264 8.115168 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772333 11.978525 43 H 3.976989 3.229433 2.076833 4.559666 11.819909 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560183 1.561687 0.000000 16 C 4.344718 3.973133 3.595998 2.563681 1.398169 17 C 4.845627 4.977195 4.736249 3.832179 2.395859 18 C 5.237748 5.729099 5.113542 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423973 22 C 6.825362 5.510701 3.564629 2.565755 3.608864 23 C 8.804509 7.156604 5.616299 4.720523 5.829736 24 C 9.012890 7.592357 5.670557 4.786020 5.750357 25 C 10.377925 9.017941 6.991396 6.156783 7.027249 26 C 11.482000 9.981358 8.108471 7.287298 8.231234 27 C 12.749619 11.305175 9.345243 8.548279 9.428774 28 C 13.017843 11.747961 9.605638 8.834281 9.585293 29 C 12.061899 10.948844 8.689733 7.934471 8.579966 30 C 10.717964 9.578861 7.348143 6.561053 7.249263 31 C 14.392288 13.156246 10.978664 10.229296 10.939768 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495381 3.750664 3.837862 2.795668 2.181849 35 H 6.026680 6.687191 6.189188 5.445186 3.883816 36 H 5.947938 5.246377 2.895133 2.195067 2.666982 37 H 9.627925 7.871386 6.526553 5.665853 6.792154 38 H 11.451955 9.813891 8.151102 7.331643 8.366278 39 H 13.615006 12.087497 10.224956 9.434116 10.358073 40 H 12.455947 11.492480 9.144181 8.431197 8.955903 41 H 10.017098 9.040672 6.715366 5.953414 6.518798 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541185 4.669933 4.969509 4.268215 2.992809 22 C 4.481039 5.646673 6.066905 5.478815 4.284277 23 C 6.414621 7.601890 8.201551 7.777129 6.647642 24 C 6.526753 7.604453 7.972076 7.378927 6.293460 25 C 7.832321 8.819842 9.068345 8.414738 7.409757 26 C 8.944849 9.968037 10.311498 9.730034 8.716884 27 C 10.171556 11.131175 11.384072 10.758483 9.803444 28 C 10.415774 11.274390 11.356379 10.634849 9.762454 29 C 9.484574 10.279708 10.246075 9.450753 8.620341 30 C 8.159923 9.012829 9.046598 8.269324 7.368936 31 C 11.775614 12.585880 12.607029 11.865917 11.047046 32 H 5.000527 5.241926 5.486750 5.394263 5.087047 33 H 4.300709 5.449004 6.348564 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941958 4.849476 4.837429 3.896307 2.686478 37 H 7.271933 8.465380 9.144304 8.791253 7.676335 38 H 8.983139 10.074731 10.556834 10.065853 9.009083 39 H 11.048397 12.031724 12.345799 11.764358 10.798287 40 H 9.906729 10.604598 10.430586 9.569045 8.830636 41 H 7.503156 8.288318 8.207326 7.353797 6.492457 42 H 4.066165 5.018246 5.097705 4.181059 2.926679 43 H 4.459003 5.692813 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621182 5.691925 4.221625 32 H 6.597217 7.805806 9.843002 10.006236 11.351954 33 H 4.647362 5.272129 6.604451 7.213964 8.658958 34 H 3.873378 4.587917 6.222881 6.566123 7.934748 35 H 6.005543 7.060654 9.142100 8.880163 9.914680 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202790 4.841566 2.712819 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954510 6.191979 5.917819 4.623419 3.405013 41 H 4.477277 3.778330 4.072516 2.667565 2.149516 42 H 2.693495 3.888619 6.088773 5.900611 7.096782 43 H 2.770973 3.487058 5.207087 5.385774 6.700962 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487678 13.739092 13.958972 12.959261 11.629401 33 H 9.508122 10.859797 11.418603 10.730033 9.361361 34 H 8.930888 10.212523 10.597670 9.780832 8.437131 35 H 11.152611 12.179103 12.099161 10.973423 9.829080 36 H 6.252521 7.325335 7.314223 6.223269 4.923508 37 H 2.884885 4.218201 5.267035 5.308202 4.319901 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300912 9.451897 9.560795 8.541512 7.253615 43 H 7.710253 8.960930 9.317976 8.508398 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837306 4.164441 0.000000 34 H 11.983940 5.223560 3.852241 0.000000 35 H 13.306147 6.127084 7.329625 4.260525 0.000000 36 H 8.631923 6.781920 5.425935 4.510731 5.821338 37 H 6.598480 10.681999 7.213099 6.970201 10.069028 38 H 4.576446 12.487349 9.237043 8.839079 11.425702 39 H 2.672267 14.623650 11.576049 11.020415 13.141275 40 H 2.674152 13.303227 11.360613 10.303518 11.100500 41 H 4.593662 10.882738 8.935305 7.895427 8.977384 42 H 10.884600 4.586778 3.829323 4.541472 6.136481 43 H 10.692812 5.131888 2.758351 4.519483 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607795 2.211026 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547827 6.333921 4.960889 4.306018 0.000000 41 H 4.114856 4.805121 4.303109 4.959284 2.478255 42 H 2.668562 7.062688 8.474460 10.385497 8.879464 43 H 3.314975 6.034968 7.673038 9.783351 9.040144 41 42 43 41 H 0.000000 42 H 6.513372 0.000000 43 H 6.670132 1.782829 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): 0.3167421 0.0585090 0.0553885 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 2805.6457144654 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000013 0.000008 -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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3147 3067. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 2 cycles NFock= 2 Conv=0.99D-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 0.000000197 0.000000090 0.000000292 2 9 -0.000001550 -0.000000511 0.000000694 3 9 -0.000000597 -0.000000182 -0.000000460 4 8 -0.000000586 -0.000000189 -0.000000015 5 1 -0.000000494 -0.000000165 0.000000273 6 7 -0.000001496 -0.000000534 -0.000000687 7 7 -0.000001228 -0.000000396 -0.000000832 8 7 -0.000000966 -0.000000352 -0.000000708 9 7 0.000000535 0.000000012 0.000000030 10 7 0.000002536 0.000000842 0.000000527 11 6 -0.000001542 -0.000000464 -0.000000818 12 6 -0.000001125 -0.000000377 -0.000000610 13 6 -0.000000569 -0.000000177 -0.000000588 14 6 -0.000000569 -0.000000154 -0.000000063 15 6 -0.000000731 -0.000000347 0.000000029 16 6 -0.000001007 -0.000000280 0.000000302 17 6 -0.000001318 -0.000000534 0.000000451 18 6 -0.000001462 -0.000000747 0.000000145 19 6 -0.000000987 0.000000461 0.000000062 20 6 -0.000000654 -0.000000607 0.000000001 21 6 -0.000000170 -0.000000077 -0.000000012 22 6 0.000000223 0.000000196 -0.000000050 23 6 0.000000694 0.000000243 0.000000217 24 6 0.000000797 0.000000349 0.000000133 25 6 0.000001179 0.000000341 0.000000265 26 6 0.000001462 0.000000484 0.000000406 27 6 0.000001803 0.000000655 0.000000474 28 6 0.000001870 0.000000649 0.000000426 29 6 0.000001586 0.000000476 0.000000313 30 6 0.000001233 0.000000421 0.000000225 31 6 0.000002290 0.000000675 0.000000307 32 1 -0.000001806 -0.000000594 -0.000000931 33 1 -0.000000967 -0.000000303 -0.000000525 34 1 -0.000001050 -0.000000330 0.000000395 35 1 -0.000001489 -0.000000423 0.000000450 36 1 -0.000000078 -0.000000114 -0.000000251 37 1 0.000000854 0.000000310 0.000000402 38 1 0.000001400 0.000000472 0.000000474 39 1 0.000002030 0.000000666 0.000000560 40 1 0.000001663 0.000000515 0.000000180 41 1 0.000001027 0.000000326 0.000000092 42 1 -0.000000538 -0.000000203 -0.000000809 43 1 -0.000000399 -0.000000121 -0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002536 RMS 0.000000798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000062 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 25 101 DE= 3.46D-11 DEPred=-1.84D-12 R=-1.88D+01 Trust test=-1.88D+01 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00071 0.00273 0.00365 0.00513 0.00675 Eigenvalues --- 0.01146 0.01509 0.01559 0.01717 0.01799 Eigenvalues --- 0.01800 0.01847 0.01963 0.02074 0.02081 Eigenvalues --- 0.02105 0.02123 0.02139 0.02147 0.02181 Eigenvalues --- 0.02187 0.02191 0.02211 0.02219 0.02279 Eigenvalues --- 0.02397 0.02428 0.02481 0.02503 0.02508 Eigenvalues --- 0.02569 0.03797 0.04817 0.05008 0.05503 Eigenvalues --- 0.05598 0.06330 0.06664 0.07105 0.07385 Eigenvalues --- 0.07779 0.08491 0.09329 0.11203 0.12775 Eigenvalues --- 0.14973 0.15695 0.15757 0.15889 0.15992 Eigenvalues --- 0.16001 0.16003 0.16016 0.16059 0.16161 Eigenvalues --- 0.16226 0.16328 0.18916 0.21724 0.22074 Eigenvalues --- 0.22670 0.22989 0.23249 0.23698 0.23808 Eigenvalues --- 0.23893 0.24126 0.24279 0.24816 0.24968 Eigenvalues --- 0.25112 0.25285 0.25852 0.26258 0.26338 Eigenvalues --- 0.27664 0.28475 0.32086 0.33426 0.34269 Eigenvalues --- 0.34465 0.34786 0.34989 0.35242 0.35349 Eigenvalues --- 0.35363 0.35377 0.35452 0.35557 0.35832 Eigenvalues --- 0.35907 0.36001 0.36414 0.36880 0.40059 Eigenvalues --- 0.40725 0.40799 0.41394 0.42118 0.42552 Eigenvalues --- 0.43306 0.44174 0.44838 0.45717 0.46028 Eigenvalues --- 0.46693 0.46802 0.47032 0.48010 0.48962 Eigenvalues --- 0.49720 0.50746 0.51954 0.52461 0.52718 Eigenvalues --- 0.53834 0.54115 0.54540 0.55877 0.57340 Eigenvalues --- 0.60032 0.65876 1.26625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.46904653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.27774 0.72226 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 -0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 -0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 -0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 -0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 -0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 -0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 -0.00000 0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 -0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 -0.00000 0.00000 -0.00000 2.92587 R19 2.05570 -0.00000 -0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 -0.00000 0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 0.00000 2.63740 R25 2.62008 -0.00000 -0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 0.00000 2.63760 R28 2.61840 0.00000 -0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.388558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200629 5.357082 7.722679 2 9 0 -0.350324 7.417674 1.470744 3 9 0 2.953033 10.149579 4.813954 4 8 0 2.730511 5.925538 5.047785 5 1 0 1.785860 5.732434 4.980417 6 7 0 5.157764 6.088616 1.631131 7 7 0 4.905915 8.150337 2.525105 8 7 0 4.746080 7.199312 3.470549 9 7 0 1.883077 7.727620 8.746274 10 7 0 -0.105860 9.147189 15.942164 11 6 0 5.151230 7.434029 1.443935 12 6 0 4.894558 5.980227 2.920182 13 6 0 4.414733 7.548952 4.827992 14 6 0 2.915053 7.316999 5.135231 15 6 0 2.014598 8.094479 4.123514 16 6 0 1.193860 7.391057 3.236686 17 6 0 0.433603 8.105360 2.323382 18 6 0 0.416635 9.500921 2.307407 19 6 0 1.256355 10.198352 3.160835 20 6 0 2.045559 9.486272 4.024505 21 6 0 2.563427 7.842090 6.471008 22 6 0 2.206543 7.121618 7.593470 23 6 0 1.769020 5.504592 9.340600 24 6 0 1.643029 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069452 6.427817 12.128644 27 6 0 0.715381 6.893326 13.384778 28 6 0 0.558100 8.269105 13.595892 29 6 0 0.758875 9.171606 12.542468 30 6 0 1.112192 8.695745 11.291217 31 6 0 0.191985 8.753358 14.890243 32 1 0 5.338806 7.900879 0.486271 33 1 0 4.803951 5.067563 3.491071 34 1 0 1.168697 6.308311 3.199113 35 1 0 -0.299760 9.996167 1.651398 36 1 0 2.577578 8.920124 6.596196 37 1 0 1.618273 4.621558 9.947180 38 1 0 1.190707 5.359526 11.987087 39 1 0 0.561438 6.197749 14.202222 40 1 0 0.636725 10.236136 12.709724 41 1 0 1.268890 9.385408 10.469551 42 1 0 4.668678 8.597138 4.970095 43 1 0 4.999620 6.932014 5.514444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059751 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440847 4.571780 0.966537 0.000000 6 N 6.810781 5.668435 5.610937 4.194242 4.765954 7 N 6.491195 5.410779 3.612416 4.005749 4.648608 8 N 5.287130 5.479073 3.704569 2.858792 3.632401 9 N 2.601545 7.616921 4.740658 4.200532 4.262851 10 N 9.340490 14.576453 11.584416 11.709464 11.636110 11 C 7.241711 5.501644 4.854205 4.595993 5.169898 12 C 5.541619 5.628136 4.973871 3.035257 3.737643 13 C 4.252736 5.830447 2.983291 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525697 3.617749 2.362372 2.463963 2.523066 16 C 5.027402 2.346010 3.632066 2.790900 2.478325 17 C 6.310928 1.347013 4.090148 4.177293 3.810408 18 C 7.048347 2.372372 3.624479 5.064292 4.818844 19 C 6.718629 3.629049 2.369366 4.898026 4.851359 20 C 5.545336 4.067068 1.373577 3.767637 3.882334 21 C 2.805988 5.802820 2.867426 2.393043 2.697614 22 C 1.769270 6.641761 4.177500 2.861060 2.989122 23 C 1.680986 8.371746 6.593051 4.419268 4.366164 24 C 2.560208 8.510937 6.059647 4.890891 4.877311 25 C 3.989390 9.733954 7.067453 6.350242 6.312806 26 C 4.673175 10.797519 8.420457 7.290403 7.217614 27 C 6.051890 11.973089 9.437653 8.631502 8.551425 28 C 6.758137 12.188903 9.294854 9.125887 9.064684 29 C 6.313447 11.264531 8.093250 8.402058 8.370616 30 C 5.006579 10.010699 6.888923 7.019505 7.004373 31 C 8.181890 13.496707 10.540609 10.550577 10.481940 32 H 8.287621 5.793866 5.429310 5.613607 6.125596 33 H 4.976707 6.014258 5.568016 2.731049 3.430609 34 H 4.736282 2.554480 4.532870 2.450177 1.971185 35 H 8.039496 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197479 3.374687 3.660454 37 H 2.414237 9.140218 7.660980 5.190521 5.092235 38 H 4.382366 10.826090 8.803650 7.130588 7.041782 39 H 6.736331 12.822248 10.463091 9.411838 9.314366 40 H 7.149936 11.628957 8.228971 9.037173 9.019203 41 H 4.963955 9.352665 5.950300 6.595649 6.613778 42 H 4.915887 6.231129 2.319028 3.301511 4.064145 43 H 3.897572 6.723784 3.877104 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929588 6.025709 0.000000 10 N 15.552050 14.357196 13.523192 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516784 12 C 1.320105 2.205808 1.345778 6.787176 14.304051 13 C 3.592297 2.430270 1.440379 4.668419 12.104336 14 C 4.337902 3.386848 2.477433 3.777991 11.369491 15 C 4.484970 3.304202 2.947657 4.639159 12.053424 16 C 4.470648 3.855154 3.565071 5.562720 12.891953 17 C 5.183065 4.477085 4.553501 6.595241 13.669223 18 C 5.880431 4.693091 5.039285 6.837694 13.649349 19 C 5.869490 4.232943 4.611762 6.139579 12.896626 20 C 5.192121 3.494933 3.581880 5.041267 12.115040 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732480 5.833798 4.842908 1.341949 8.896676 23 C 8.441598 7.955567 6.796503 2.303928 7.769449 24 C 8.857444 8.011276 6.991069 1.335947 6.853958 25 C 10.280552 9.321499 8.355856 2.435663 5.383671 26 C 11.270631 10.483963 9.437977 3.713745 4.829004 27 C 12.590891 11.707824 10.706638 4.855438 3.506360 28 C 13.002574 11.894533 11.009368 5.056437 2.591693 29 C 12.161920 10.889834 10.103833 4.214262 3.508034 30 C 10.792638 9.567367 8.752559 2.829887 4.828951 31 C 14.407077 13.246940 12.392104 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574540 13.992117 34 H 4.291793 4.220681 3.696652 5.770249 13.117510 35 H 6.712222 5.591914 6.049149 7.761981 14.317275 36 H 6.271097 4.752632 4.175316 2.554845 9.726229 37 H 9.156250 8.851444 7.640336 3.340646 7.706738 38 H 11.113727 10.541371 9.410468 4.073096 5.627620 39 H 13.385456 12.611191 11.562143 5.818471 3.488823 40 H 12.664001 11.238460 10.558003 4.853347 3.490832 41 H 10.203422 8.824260 8.115164 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772334 11.978526 43 H 3.976989 3.229433 2.076833 4.559667 11.819911 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177895 3.769913 2.560183 1.561687 0.000000 16 C 4.344719 3.973133 3.595999 2.563681 1.398169 17 C 4.845629 4.977196 4.736249 3.832179 2.395859 18 C 5.237749 5.729098 5.113542 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423972 22 C 6.825362 5.510701 3.564630 2.565755 3.608863 23 C 8.804510 7.156605 5.616301 4.720523 5.829735 24 C 9.012891 7.592358 5.670558 4.786020 5.750355 25 C 10.377926 9.017942 6.991398 6.156783 7.027248 26 C 11.482003 9.981361 8.108475 7.287298 8.231231 27 C 12.749621 11.305178 9.345246 8.548279 9.428772 28 C 13.017843 11.747962 9.605639 8.834280 9.585291 29 C 12.061898 10.948843 8.689731 7.934471 8.579966 30 C 10.717962 9.578860 7.348141 6.561053 7.249263 31 C 14.392288 13.156247 10.978665 10.229296 10.939766 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164456 34 H 4.495382 3.750665 3.837862 2.795669 2.181849 35 H 6.026680 6.687191 6.189188 5.445186 3.883816 36 H 5.947937 5.246377 2.895133 2.195067 2.666982 37 H 9.627926 7.871387 6.526554 5.665853 6.792152 38 H 11.451959 9.813896 8.151108 7.331644 8.366274 39 H 13.615009 12.087501 10.224961 9.434116 10.358070 40 H 12.455944 11.492477 9.144178 8.431197 8.955904 41 H 10.017095 9.040669 6.715361 5.953414 6.518800 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541185 4.669932 4.969508 4.268215 2.992809 22 C 4.481037 5.646671 6.066903 5.478814 4.284276 23 C 6.414618 7.601887 8.201548 7.777127 6.647640 24 C 6.526750 7.604450 7.972073 7.378925 6.293459 25 C 7.832318 8.819839 9.068342 8.414735 7.409755 26 C 8.944844 9.968030 10.311491 9.730030 8.716881 27 C 10.171551 11.131168 11.384066 10.758479 9.803441 28 C 10.415772 11.274386 11.356376 10.634847 9.762452 29 C 9.484573 10.279708 10.246075 9.450753 8.620340 30 C 8.159923 9.012830 9.046599 8.269324 7.368936 31 C 11.775611 12.585876 12.607025 11.865914 11.047044 32 H 5.000528 5.241928 5.486751 5.394264 5.087047 33 H 4.300708 5.449004 6.348563 6.246558 5.236245 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941958 4.849475 4.837428 3.896307 2.686478 37 H 7.271931 8.465377 9.144301 8.791251 7.676333 38 H 8.983131 10.074721 10.556825 10.065847 9.009080 39 H 11.048390 12.031715 12.345791 11.764352 10.798284 40 H 9.906731 10.604601 10.430588 9.569047 8.830636 41 H 7.503159 8.288323 8.207331 7.353800 6.492458 42 H 4.066165 5.018246 5.097705 4.181059 2.926679 43 H 4.459004 5.692814 6.155333 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165190 3.797340 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805806 9.843003 10.006237 11.351954 33 H 4.647362 5.272130 6.604453 7.213965 8.658959 34 H 3.873377 4.587915 6.222878 6.566121 7.934746 35 H 6.005542 7.060652 9.142097 8.880160 9.914676 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202790 4.841566 2.712818 2.746667 2.167436 39 H 8.153741 6.872809 5.057083 4.651609 3.403793 40 H 6.954510 6.191979 5.917820 4.623419 3.405013 41 H 4.477276 3.778330 4.072516 2.667565 2.149516 42 H 2.693496 3.888620 6.088774 5.900613 7.096783 43 H 2.770973 3.487059 5.207090 5.385776 6.700964 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487680 13.739094 13.958972 12.959259 11.629400 33 H 9.508126 10.859800 11.418604 10.730032 9.361361 34 H 8.930882 10.212517 10.597667 9.780832 8.437131 35 H 11.152603 12.179095 12.099157 10.973423 9.829080 36 H 6.252521 7.325335 7.314223 6.223268 4.923507 37 H 2.884885 4.218201 5.267035 5.308202 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300916 9.451900 9.560796 8.541510 7.253613 43 H 7.710259 8.960935 9.317978 8.508397 7.182893 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837307 4.164441 0.000000 34 H 11.983937 5.223562 3.852242 0.000000 35 H 13.306142 6.127085 7.329624 4.260525 0.000000 36 H 8.631922 6.781919 5.425934 4.510730 5.821338 37 H 6.598480 10.681999 7.213100 6.970198 10.069025 38 H 4.576446 12.487353 9.237049 8.839070 11.425691 39 H 2.672267 14.623653 11.576053 11.020408 13.141265 40 H 2.674152 13.303225 11.360611 10.303520 11.100503 41 H 4.593662 10.882735 8.935302 7.895431 8.977389 42 H 10.884600 4.586778 3.829323 4.541473 6.136481 43 H 10.692814 5.131888 2.758351 4.519484 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607796 2.211025 0.000000 39 H 8.326331 4.659041 2.450596 0.000000 40 H 6.547825 6.333922 4.960889 4.306018 0.000000 41 H 4.114855 4.805122 4.303109 4.959284 2.478255 42 H 2.668562 7.062689 8.474467 10.385502 8.879460 43 H 3.314975 6.034970 7.673047 9.783359 9.040140 41 42 43 41 H 0.000000 42 H 6.513366 0.000000 43 H 6.670126 1.782829 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): 0.3167420 0.0585090 0.0553885 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 2805.6457785601 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000009 -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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2519. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2616 2483. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2519. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1946 1815. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 4 cycles NFock= 4 Conv=0.73D-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 0.000000229 0.000000048 0.000000159 2 9 -0.000001518 -0.000000471 0.000000736 3 9 -0.000000600 -0.000000209 -0.000000479 4 8 -0.000000506 -0.000000179 -0.000000008 5 1 -0.000000569 -0.000000173 0.000000278 6 7 -0.000001494 -0.000000483 -0.000000703 7 7 -0.000001225 -0.000000414 -0.000000829 8 7 -0.000000977 -0.000000319 -0.000000680 9 7 0.000000514 0.000000198 0.000000078 10 7 0.000002550 0.000000823 0.000000477 11 6 -0.000001539 -0.000000505 -0.000000830 12 6 -0.000001119 -0.000000372 -0.000000626 13 6 -0.000000590 -0.000000200 -0.000000646 14 6 -0.000000481 -0.000000161 -0.000000218 15 6 -0.000000802 -0.000000233 -0.000000017 16 6 -0.000001048 -0.000000341 0.000000285 17 6 -0.000001283 -0.000000387 0.000000432 18 6 -0.000001250 -0.000000347 0.000000353 19 6 -0.000001070 -0.000000525 -0.000000002 20 6 -0.000000803 -0.000000161 -0.000000135 21 6 -0.000000105 -0.000000028 -0.000000191 22 6 0.000000173 0.000000044 0.000000074 23 6 0.000000669 0.000000231 0.000000338 24 6 0.000000787 0.000000228 0.000000242 25 6 0.000001167 0.000000387 0.000000272 26 6 0.000001467 0.000000486 0.000000401 27 6 0.000001829 0.000000542 0.000000457 28 6 0.000001891 0.000000605 0.000000364 29 6 0.000001598 0.000000543 0.000000208 30 6 0.000001240 0.000000386 0.000000183 31 6 0.000002221 0.000000769 0.000000549 32 1 -0.000001805 -0.000000597 -0.000000919 33 1 -0.000000971 -0.000000326 -0.000000511 34 1 -0.000001046 -0.000000336 0.000000394 35 1 -0.000001463 -0.000000477 0.000000485 36 1 -0.000000084 -0.000000003 -0.000000232 37 1 0.000000841 0.000000272 0.000000425 38 1 0.000001428 0.000000466 0.000000481 39 1 0.000002053 0.000000669 0.000000591 40 1 0.000001628 0.000000544 0.000000194 41 1 0.000000997 0.000000327 0.000000088 42 1 -0.000000542 -0.000000178 -0.000000791 43 1 -0.000000391 -0.000000145 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002550 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000019 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 25 102 DE= -1.64D-11 DEPred=-4.39D-12 R= 3.73D+00 Trust test= 3.73D+00 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00069 0.00239 0.00377 0.00520 0.00700 Eigenvalues --- 0.01149 0.01506 0.01559 0.01717 0.01792 Eigenvalues --- 0.01799 0.01847 0.01953 0.02073 0.02080 Eigenvalues --- 0.02099 0.02127 0.02139 0.02146 0.02180 Eigenvalues --- 0.02183 0.02190 0.02211 0.02219 0.02268 Eigenvalues --- 0.02397 0.02427 0.02479 0.02502 0.02508 Eigenvalues --- 0.02555 0.03795 0.04810 0.05010 0.05506 Eigenvalues --- 0.05738 0.06306 0.06672 0.07061 0.07385 Eigenvalues --- 0.07734 0.08490 0.09318 0.11377 0.12793 Eigenvalues --- 0.15014 0.15715 0.15728 0.15900 0.16000 Eigenvalues --- 0.16001 0.16003 0.16018 0.16061 0.16161 Eigenvalues --- 0.16236 0.16315 0.18969 0.21671 0.22075 Eigenvalues --- 0.22682 0.22993 0.23282 0.23716 0.23817 Eigenvalues --- 0.23897 0.24129 0.24274 0.24840 0.24960 Eigenvalues --- 0.25119 0.25290 0.25852 0.26272 0.26328 Eigenvalues --- 0.27659 0.28525 0.32070 0.33496 0.34306 Eigenvalues --- 0.34474 0.34743 0.34985 0.35241 0.35347 Eigenvalues --- 0.35365 0.35380 0.35452 0.35560 0.35836 Eigenvalues --- 0.35911 0.36010 0.36438 0.36774 0.40122 Eigenvalues --- 0.40605 0.40896 0.41343 0.42111 0.42553 Eigenvalues --- 0.43360 0.44376 0.44925 0.45743 0.45973 Eigenvalues --- 0.46693 0.46789 0.47047 0.48034 0.48877 Eigenvalues --- 0.49732 0.50764 0.51932 0.52424 0.52628 Eigenvalues --- 0.53811 0.54086 0.54547 0.55824 0.57311 Eigenvalues --- 0.60056 0.66080 1.26669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.27970269D-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: 0.69929 0.30071 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 0.00000 3.17660 R3 2.54549 -0.00000 -0.00000 0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 -0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 -0.00000 0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 -0.00000 0.00000 0.00000 2.72192 R13 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 -0.00000 0.00000 2.52457 R15 2.19595 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 -0.00000 0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 -0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 -0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 0.00000 0.00000 2.61840 R29 2.06044 -0.00000 -0.00000 0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 -0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 -0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 -0.00000 0.00000 2.05105 R33 2.65728 -0.00000 -0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 0.00000 2.04870 A1 1.55443 0.00000 -0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 -0.00000 0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 -0.00000 0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 -0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 -0.00000 0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 -0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 -0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 0.00000 -0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 0.00000 -0.00000 0.00000 0.00000 1.92255 A19 1.88517 -0.00000 -0.00000 0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 -0.00000 0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 -0.00000 0.00000 -0.00000 1.83691 A22 1.95695 0.00000 -0.00000 0.00000 0.00000 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-0.00361 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 -0.00000 -0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 -0.00000 0.00000 0.00000 -3.14064 D102 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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=-4.623074D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200628 5.357082 7.722678 2 9 0 -0.350325 7.417676 1.470745 3 9 0 2.953035 10.149579 4.813954 4 8 0 2.730511 5.925538 5.047784 5 1 0 1.785860 5.732434 4.980417 6 7 0 5.157763 6.088615 1.631131 7 7 0 4.905915 8.150336 2.525105 8 7 0 4.746080 7.199311 3.470549 9 7 0 1.883077 7.727620 8.746274 10 7 0 -0.105861 9.147189 15.942164 11 6 0 5.151229 7.434028 1.443934 12 6 0 4.894558 5.980226 2.920181 13 6 0 4.414733 7.548952 4.827992 14 6 0 2.915053 7.316999 5.135231 15 6 0 2.014598 8.094480 4.123515 16 6 0 1.193860 7.391058 3.236686 17 6 0 0.433603 8.105361 2.323383 18 6 0 0.416636 9.500922 2.307408 19 6 0 1.256356 10.198353 3.160836 20 6 0 2.045560 9.486273 4.024505 21 6 0 2.563428 7.842090 6.471008 22 6 0 2.206543 7.121618 7.593470 23 6 0 1.769020 5.504592 9.340600 24 6 0 1.643029 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069455 6.427817 12.128645 27 6 0 0.715384 6.893326 13.384779 28 6 0 0.558100 8.269105 13.595891 29 6 0 0.758871 9.171605 12.542466 30 6 0 1.112189 8.695745 11.291216 31 6 0 0.191984 8.753358 14.890243 32 1 0 5.338805 7.900878 0.486270 33 1 0 4.803951 5.067562 3.491070 34 1 0 1.168696 6.308312 3.199113 35 1 0 -0.299759 9.996169 1.651399 36 1 0 2.577580 8.920124 6.596196 37 1 0 1.618271 4.621558 9.947179 38 1 0 1.190713 5.359527 11.987089 39 1 0 0.561443 6.197749 14.202223 40 1 0 0.636719 10.236135 12.709722 41 1 0 1.268884 9.385407 10.469549 42 1 0 4.668679 8.597137 4.970095 43 1 0 4.999621 6.932012 5.514443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059750 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440847 4.571780 0.966537 0.000000 6 N 6.810781 5.668435 5.610937 4.194242 4.765954 7 N 6.491195 5.410779 3.612415 4.005749 4.648608 8 N 5.287130 5.479073 3.704569 2.858792 3.632401 9 N 2.601545 7.616920 4.740658 4.200532 4.262851 10 N 9.340490 14.576451 11.584416 11.709464 11.636110 11 C 7.241711 5.501644 4.854205 4.595993 5.169898 12 C 5.541619 5.628137 4.973871 3.035257 3.737643 13 C 4.252736 5.830447 2.983291 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525697 3.617749 2.362372 2.463963 2.523066 16 C 5.027401 2.346010 3.632066 2.790900 2.478325 17 C 6.310927 1.347013 4.090148 4.177293 3.810408 18 C 7.048347 2.372372 3.624479 5.064292 4.818844 19 C 6.718628 3.629049 2.369366 4.898026 4.851359 20 C 5.545336 4.067068 1.373577 3.767637 3.882334 21 C 2.805988 5.802820 2.867426 2.393043 2.697614 22 C 1.769270 6.641761 4.177500 2.861060 2.989122 23 C 1.680986 8.371745 6.593051 4.419268 4.366164 24 C 2.560208 8.510936 6.059647 4.890891 4.877311 25 C 3.989390 9.733953 7.067453 6.350242 6.312806 26 C 4.673175 10.797519 8.420457 7.290403 7.217614 27 C 6.051890 11.973089 9.437653 8.631502 8.551426 28 C 6.758137 12.188902 9.294855 9.125887 9.064684 29 C 6.313447 11.264528 8.093250 8.402058 8.370615 30 C 5.006579 10.010697 6.888924 7.019505 7.004372 31 C 8.181890 13.496706 10.540609 10.550577 10.481940 32 H 8.287621 5.793866 5.429310 5.613607 6.125596 33 H 4.976707 6.014259 5.568016 2.731050 3.430609 34 H 4.736281 2.554480 4.532870 2.450177 1.971185 35 H 8.039496 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197479 3.374687 3.660455 37 H 2.414237 9.140218 7.660980 5.190521 5.092235 38 H 4.382366 10.826091 8.803649 7.130588 7.041783 39 H 6.736331 12.822249 10.463091 9.411839 9.314367 40 H 7.149935 11.628954 8.228971 9.037173 9.019202 41 H 4.963955 9.352661 5.950301 6.595649 6.613777 42 H 4.915887 6.231129 2.319028 3.301511 4.064145 43 H 3.897572 6.723785 3.877104 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929588 6.025710 0.000000 10 N 15.552051 14.357197 13.523193 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516784 12 C 1.320105 2.205808 1.345778 6.787176 14.304051 13 C 3.592297 2.430270 1.440379 4.668420 12.104336 14 C 4.337902 3.386848 2.477433 3.777991 11.369491 15 C 4.484970 3.304202 2.947658 4.639158 12.053423 16 C 4.470648 3.855153 3.565071 5.562720 12.891952 17 C 5.183065 4.477085 4.553502 6.595241 13.669222 18 C 5.880432 4.693091 5.039286 6.837693 13.649348 19 C 5.869490 4.232943 4.611762 6.139579 12.896625 20 C 5.192121 3.494933 3.581880 5.041266 12.115040 21 C 5.764517 4.599176 3.765620 2.377565 9.926287 22 C 6.732480 5.833798 4.842909 1.341949 8.896676 23 C 8.441598 7.955567 6.796504 2.303928 7.769449 24 C 8.857444 8.011276 6.991069 1.335947 6.853958 25 C 10.280552 9.321499 8.355856 2.435663 5.383671 26 C 11.270631 10.483963 9.437977 3.713744 4.829004 27 C 12.590890 11.707824 10.706637 4.855437 3.506360 28 C 13.002574 11.894533 11.009369 5.056437 2.591693 29 C 12.161921 10.889835 10.103834 4.214262 3.508034 30 C 10.792638 9.567368 8.752560 2.829887 4.828951 31 C 14.407077 13.246940 12.392105 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574540 13.992117 34 H 4.291793 4.220681 3.696652 5.770249 13.117510 35 H 6.712223 5.591915 6.049150 7.761981 14.317274 36 H 6.271097 4.752631 4.175316 2.554845 9.726229 37 H 9.156250 8.851444 7.640336 3.340646 7.706738 38 H 11.113726 10.541370 9.410467 4.073096 5.627620 39 H 13.385456 12.611191 11.562143 5.818471 3.488823 40 H 12.664002 11.238462 10.558005 4.853347 3.490832 41 H 10.203424 8.824262 8.115165 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772334 11.978526 43 H 3.976989 3.229433 2.076833 4.559668 11.819912 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177895 3.769913 2.560183 1.561687 0.000000 16 C 4.344719 3.973133 3.595999 2.563681 1.398169 17 C 4.845629 4.977196 4.736249 3.832179 2.395859 18 C 5.237749 5.729099 5.113542 4.359839 2.798179 19 C 5.075360 5.575574 4.446806 3.866745 2.434742 20 C 4.529485 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825362 5.510701 3.564630 2.565755 3.608863 23 C 8.804510 7.156605 5.616301 4.720523 5.829734 24 C 9.012891 7.592358 5.670558 4.786020 5.750355 25 C 10.377926 9.017942 6.991398 6.156783 7.027248 26 C 11.482002 9.981360 8.108475 7.287298 8.231231 27 C 12.749621 11.305178 9.345246 8.548279 9.428772 28 C 13.017844 11.747962 9.605639 8.834280 9.585291 29 C 12.061899 10.948844 8.689732 7.934471 8.579965 30 C 10.717963 9.578861 7.348142 6.561053 7.249262 31 C 14.392288 13.156247 10.978666 10.229296 10.939766 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495382 3.750665 3.837862 2.795669 2.181849 35 H 6.026681 6.687192 6.189188 5.445186 3.883816 36 H 5.947937 5.246377 2.895132 2.195067 2.666982 37 H 9.627926 7.871387 6.526554 5.665853 6.792152 38 H 11.451958 9.813895 8.151107 7.331644 8.366274 39 H 13.615009 12.087501 10.224960 9.434116 10.358070 40 H 12.455946 11.492478 9.144179 8.431197 8.955903 41 H 10.017096 9.040670 6.715363 5.953414 6.518799 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541184 4.669932 4.969508 4.268215 2.992808 22 C 4.481037 5.646670 6.066903 5.478814 4.284276 23 C 6.414618 7.601886 8.201548 7.777127 6.647640 24 C 6.526750 7.604450 7.972072 7.378924 6.293458 25 C 7.832317 8.819838 9.068341 8.414735 7.409755 26 C 8.944844 9.968030 10.311491 9.730030 8.716881 27 C 10.171551 11.131168 11.384065 10.758479 9.803441 28 C 10.415771 11.274385 11.356374 10.634846 9.762452 29 C 9.484572 10.279706 10.246072 9.450751 8.620339 30 C 8.159922 9.012827 9.046596 8.269323 7.368935 31 C 11.775610 12.585875 12.607024 11.865913 11.047044 32 H 5.000528 5.241928 5.486751 5.394264 5.087047 33 H 4.300709 5.449005 6.348564 6.246559 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941958 4.849475 4.837428 3.896307 2.686478 37 H 7.271930 8.465376 9.144300 8.791251 7.676333 38 H 8.983132 10.074722 10.556826 10.065848 9.009080 39 H 11.048391 12.031715 12.345791 11.764352 10.798284 40 H 9.906729 10.604598 10.430585 9.569044 8.830635 41 H 7.503157 8.288319 8.207327 7.353797 6.492457 42 H 4.066165 5.018246 5.097705 4.181059 2.926679 43 H 4.459004 5.692814 6.155333 5.497316 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216930 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165190 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805806 9.843003 10.006237 11.351954 33 H 4.647362 5.272130 6.604453 7.213965 8.658959 34 H 3.873377 4.587915 6.222878 6.566121 7.934745 35 H 6.005542 7.060652 9.142096 8.880159 9.914675 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202790 4.841566 2.712819 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954510 6.191979 5.917820 4.623419 3.405013 41 H 4.477276 3.778330 4.072516 2.667565 2.149516 42 H 2.693496 3.888620 6.088774 5.900613 7.096783 43 H 2.770973 3.487060 5.207090 5.385776 6.700965 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487680 13.739094 13.958972 12.959260 11.629400 33 H 9.508125 10.859800 11.418605 10.730033 9.361361 34 H 8.930883 10.212517 10.597666 9.780831 8.437130 35 H 11.152603 12.179094 12.099156 10.973420 9.829077 36 H 6.252521 7.325335 7.314223 6.223269 4.923507 37 H 2.884885 4.218201 5.267035 5.308202 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300916 9.451900 9.560796 8.541512 7.253614 43 H 7.710258 8.960935 9.317979 8.508398 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837307 4.164441 0.000000 34 H 11.983936 5.223561 3.852243 0.000000 35 H 13.306141 6.127086 7.329625 4.260525 0.000000 36 H 8.631923 6.781919 5.425934 4.510730 5.821338 37 H 6.598480 10.682000 7.213100 6.970197 10.069024 38 H 4.576446 12.487352 9.237048 8.839072 11.425692 39 H 2.672267 14.623652 11.576052 11.020409 13.141265 40 H 2.674152 13.303226 11.360612 10.303518 11.100499 41 H 4.593662 10.882736 8.935303 7.895429 8.977385 42 H 10.884601 4.586778 3.829323 4.541473 6.136482 43 H 10.692815 5.131888 2.758351 4.519484 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607796 2.211025 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547826 6.333921 4.960889 4.306018 0.000000 41 H 4.114855 4.805122 4.303109 4.959284 2.478255 42 H 2.668562 7.062690 8.474466 10.385502 8.879462 43 H 3.314975 6.034971 7.673045 9.783357 9.040142 41 42 43 41 H 0.000000 42 H 6.513369 0.000000 43 H 6.670129 1.782829 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): 0.3167420 0.0585090 0.0553885 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 2805.6457810336 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2545 1448. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2587 1220. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 1 cycles NFock= 1 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 0.000000237 0.000000076 0.000000167 2 9 -0.000001513 -0.000000482 0.000000729 3 9 -0.000000579 -0.000000185 -0.000000437 4 8 -0.000000489 -0.000000159 -0.000000003 5 1 -0.000000590 -0.000000191 0.000000274 6 7 -0.000001472 -0.000000457 -0.000000736 7 7 -0.000001236 -0.000000442 -0.000000798 8 7 -0.000000981 -0.000000286 -0.000000676 9 7 0.000000498 0.000000248 0.000000048 10 7 0.000002569 0.000000826 0.000000495 11 6 -0.000001519 -0.000000536 -0.000000831 12 6 -0.000001141 -0.000000351 -0.000000627 13 6 -0.000000597 -0.000000215 -0.000000667 14 6 -0.000000464 -0.000000120 -0.000000229 15 6 -0.000000809 -0.000000240 -0.000000021 16 6 -0.000001030 -0.000000353 0.000000301 17 6 -0.000001285 -0.000000348 0.000000430 18 6 -0.000001208 -0.000000274 0.000000385 19 6 -0.000001093 -0.000000658 -0.000000021 20 6 -0.000000866 -0.000000138 -0.000000195 21 6 -0.000000114 -0.000000040 -0.000000191 22 6 0.000000181 -0.000000003 0.000000080 23 6 0.000000686 0.000000194 0.000000308 24 6 0.000000780 0.000000219 0.000000245 25 6 0.000001159 0.000000415 0.000000280 26 6 0.000001388 0.000000462 0.000000434 27 6 0.000001749 0.000000620 0.000000469 28 6 0.000001882 0.000000597 0.000000411 29 6 0.000001657 0.000000506 0.000000277 30 6 0.000001298 0.000000422 0.000000202 31 6 0.000002241 0.000000728 0.000000424 32 1 -0.000001802 -0.000000596 -0.000000913 33 1 -0.000000974 -0.000000339 -0.000000504 34 1 -0.000001045 -0.000000333 0.000000397 35 1 -0.000001454 -0.000000493 0.000000484 36 1 -0.000000092 0.000000006 -0.000000233 37 1 0.000000846 0.000000258 0.000000443 38 1 0.000001382 0.000000448 0.000000460 39 1 0.000002011 0.000000669 0.000000559 40 1 0.000001682 0.000000542 0.000000198 41 1 0.000001046 0.000000328 0.000000096 42 1 -0.000000547 -0.000000181 -0.000000789 43 1 -0.000000392 -0.000000141 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002569 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000070 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 25 103 Trust test= 0.00D+00 RLast= 6.79D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00060 0.00328 0.00357 0.00512 0.00684 Eigenvalues --- 0.01150 0.01509 0.01558 0.01718 0.01799 Eigenvalues --- 0.01820 0.01850 0.01964 0.02075 0.02080 Eigenvalues --- 0.02116 0.02126 0.02139 0.02147 0.02181 Eigenvalues --- 0.02188 0.02194 0.02211 0.02220 0.02326 Eigenvalues --- 0.02412 0.02431 0.02487 0.02504 0.02510 Eigenvalues --- 0.02578 0.03817 0.04842 0.04968 0.05397 Eigenvalues --- 0.05542 0.06311 0.06670 0.07083 0.07402 Eigenvalues --- 0.07770 0.08489 0.09320 0.11339 0.12758 Eigenvalues --- 0.14962 0.15689 0.15765 0.15893 0.15987 Eigenvalues --- 0.16000 0.16003 0.16013 0.16057 0.16146 Eigenvalues --- 0.16219 0.16338 0.19010 0.21784 0.22072 Eigenvalues --- 0.22700 0.22990 0.23274 0.23682 0.23815 Eigenvalues --- 0.23887 0.24127 0.24272 0.24808 0.24970 Eigenvalues --- 0.25106 0.25286 0.25849 0.26227 0.26352 Eigenvalues --- 0.27677 0.28527 0.32092 0.33598 0.34259 Eigenvalues --- 0.34495 0.34693 0.34981 0.35241 0.35349 Eigenvalues --- 0.35363 0.35375 0.35452 0.35561 0.35834 Eigenvalues --- 0.35912 0.36025 0.36483 0.36658 0.40034 Eigenvalues --- 0.40569 0.40779 0.41379 0.42123 0.42553 Eigenvalues --- 0.43350 0.44224 0.44860 0.45722 0.45972 Eigenvalues --- 0.46698 0.46796 0.47036 0.48073 0.48853 Eigenvalues --- 0.49725 0.50677 0.51961 0.52332 0.52606 Eigenvalues --- 0.53701 0.54073 0.54549 0.55807 0.57303 Eigenvalues --- 0.60104 0.66334 1.26597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.32672759D-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: 0.11475 0.88525 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 -0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 -0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 -0.00000 -0.00000 0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 -0.00000 -0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 -0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 -0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 -0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 -0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 -0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 -0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 -0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 -0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 0.00000 2.64883 R38 2.61844 0.00000 -0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 -0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 -0.00000 0.00000 0.00000 2.64702 R41 2.04906 -0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64866 -0.00000 -0.00000 0.00000 0.00000 2.64867 R43 2.70164 -0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 -0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 -0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 -0.00000 -0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 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0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 0.00000 -0.05413 D61 0.05299 -0.00000 -0.00000 0.00000 0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 0.00000 0.00000 -3.13903 D63 -3.10806 -0.00000 -0.00000 0.00000 0.00000 -3.10806 D64 0.08536 0.00000 -0.00000 0.00000 -0.00000 0.08536 D65 0.08471 -0.00000 -0.00000 0.00000 -0.00000 0.08471 D66 -3.00506 0.00000 -0.00000 0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06273 0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 -0.00000 0.00000 -0.00000 0.00000 -0.04073 D71 0.08284 -0.00000 -0.00000 -0.00000 -0.00000 0.08284 D72 -3.11797 -0.00000 -0.00000 -0.00000 -0.00000 -3.11797 D73 -3.06589 -0.00000 -0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 -0.00000 -0.00000 -0.00000 -0.00000 0.01650 D75 0.00320 0.00000 -0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 -0.00000 0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D79 -3.09279 -0.00000 -0.00000 0.00000 -0.00000 -3.09279 D80 0.04961 -0.00000 -0.00000 0.00000 -0.00000 0.04961 D81 0.05910 -0.00000 -0.00000 0.00000 -0.00000 0.05909 D82 -3.08169 -0.00000 -0.00000 -0.00000 -0.00000 -3.08169 D83 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 -0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 -0.00000 0.00000 -0.00000 -3.13515 D87 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 -0.00000 -0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 -0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 -0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 0.00000 3.13671 D94 -0.00361 0.00000 0.00000 -0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13931 0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 0.00000 0.00000 -0.00000 0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 -0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.206253D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200627 5.357082 7.722678 2 9 0 -0.350320 7.417674 1.470738 3 9 0 2.953030 10.149580 4.813954 4 8 0 2.730508 5.925538 5.047784 5 1 0 1.785857 5.732434 4.980417 6 7 0 5.157765 6.088617 1.631133 7 7 0 4.905916 8.150337 2.525108 8 7 0 4.746079 7.199312 3.470551 9 7 0 1.883074 7.727620 8.746274 10 7 0 -0.105855 9.147189 15.942166 11 6 0 5.151232 7.434029 1.443937 12 6 0 4.894558 5.980227 2.920183 13 6 0 4.414730 7.548952 4.827994 14 6 0 2.915050 7.316999 5.135231 15 6 0 2.014596 8.094480 4.123513 16 6 0 1.193861 7.391057 3.236683 17 6 0 0.433605 8.105360 2.323377 18 6 0 0.416637 9.500921 2.307402 19 6 0 1.256355 10.198352 3.160832 20 6 0 2.045558 9.486273 4.024503 21 6 0 2.563424 7.842090 6.471008 22 6 0 2.206540 7.121618 7.593470 23 6 0 1.769019 5.504592 9.340600 24 6 0 1.643028 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068316 26 6 0 1.069454 6.427817 12.128645 27 6 0 0.715384 6.893326 13.384779 28 6 0 0.558103 8.269105 13.595893 29 6 0 0.758875 9.171605 12.542468 30 6 0 1.112191 8.695745 11.291217 31 6 0 0.191989 8.753358 14.890245 32 1 0 5.338809 7.900879 0.486273 33 1 0 4.803949 5.067563 3.491072 34 1 0 1.168698 6.308311 3.199109 35 1 0 -0.299756 9.996167 1.651392 36 1 0 2.577574 8.920124 6.596196 37 1 0 1.618273 4.621558 9.947180 38 1 0 1.190710 5.359526 11.987089 39 1 0 0.561443 6.197748 14.202224 40 1 0 0.636725 10.236135 12.709724 41 1 0 1.268887 9.385407 10.469551 42 1 0 4.668676 8.597138 4.970097 43 1 0 4.999617 6.932013 5.514446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059754 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440848 4.571781 0.966537 0.000000 6 N 6.810781 5.668432 5.610938 4.194243 4.765955 7 N 6.491195 5.410777 3.612417 4.005749 4.648609 8 N 5.287129 5.479071 3.704570 2.858792 3.632402 9 N 2.601545 7.616925 4.740658 4.200533 4.262851 10 N 9.340490 14.576461 11.584415 11.709464 11.636111 11 C 7.241711 5.501641 4.854206 4.595994 5.169900 12 C 5.541618 5.628133 4.973871 3.035257 3.737644 13 C 4.252735 5.830446 2.983292 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525698 3.617749 2.362372 2.463963 2.523066 16 C 5.027404 2.346010 3.632066 2.790900 2.478326 17 C 6.310931 1.347013 4.090148 4.177293 3.810409 18 C 7.048350 2.372372 3.624479 5.064292 4.818845 19 C 6.718630 3.629048 2.369366 4.898026 4.851359 20 C 5.545337 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802821 2.867426 2.393043 2.697614 22 C 1.769270 6.641764 4.177500 2.861060 2.989122 23 C 1.680987 8.371751 6.593051 4.419268 4.366165 24 C 2.560208 8.510943 6.059647 4.890891 4.877311 25 C 3.989390 9.733961 7.067453 6.350243 6.312806 26 C 4.673176 10.797526 8.420457 7.290403 7.217615 27 C 6.051890 11.973097 9.437653 8.631502 8.551426 28 C 6.758137 12.188911 9.294854 9.125887 9.064684 29 C 6.313447 11.264537 8.093249 8.402058 8.370616 30 C 5.006579 10.010705 6.888923 7.019505 7.004373 31 C 8.181890 13.496715 10.540609 10.550577 10.481941 32 H 8.287621 5.793863 5.429311 5.613607 6.125598 33 H 4.976706 6.014255 5.568017 2.731049 3.430609 34 H 4.736284 2.554481 4.532870 2.450176 1.971186 35 H 8.039499 2.585308 4.539378 6.106390 5.797552 36 H 3.755838 6.090996 2.197479 3.374687 3.660454 37 H 2.414237 9.140224 7.660980 5.190522 5.092236 38 H 4.382366 10.826097 8.803650 7.130589 7.041783 39 H 6.736331 12.822257 10.463091 9.411839 9.314367 40 H 7.149936 11.628964 8.228970 9.037173 9.019203 41 H 4.963955 9.352670 5.950300 6.595649 6.613778 42 H 4.915886 6.231129 2.319029 3.301511 4.064145 43 H 3.897570 6.723783 3.877105 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002197 6.929588 6.025709 0.000000 10 N 15.552049 14.357195 13.523190 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516782 12 C 1.320104 2.205808 1.345778 6.787176 14.304049 13 C 3.592297 2.430270 1.440379 4.668418 12.104334 14 C 4.337902 3.386849 2.477434 3.777992 11.369491 15 C 4.484969 3.304202 2.947657 4.639160 12.053426 16 C 4.470646 3.855153 3.565069 5.562723 12.891958 17 C 5.183062 4.477084 4.553500 6.595245 13.669230 18 C 5.880429 4.693090 5.039284 6.837698 13.649356 19 C 5.869489 4.232943 4.611761 6.139582 12.896630 20 C 5.192121 3.494934 3.581880 5.041268 12.115042 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732479 5.833798 4.842908 1.341949 8.896676 23 C 8.441597 7.955566 6.796502 2.303928 7.769449 24 C 8.857443 8.011275 6.991068 1.335947 6.853958 25 C 10.280551 9.321498 8.355854 2.435663 5.383672 26 C 11.270630 10.483962 9.437975 3.713745 4.829004 27 C 12.590889 11.707823 10.706636 4.855437 3.506360 28 C 13.002573 11.894531 11.009367 5.056437 2.591693 29 C 12.161919 10.889833 10.103832 4.214262 3.508034 30 C 10.792637 9.567366 8.752558 2.829887 4.828951 31 C 14.407075 13.246938 12.392103 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434181 33 H 2.151071 3.232179 2.132633 6.574539 13.992115 34 H 4.291791 4.220680 3.696650 5.770252 13.117516 35 H 6.712220 5.591913 6.049148 7.761985 14.317283 36 H 6.271098 4.752632 4.175316 2.554845 9.726228 37 H 9.156249 8.851443 7.640335 3.340646 7.706738 38 H 11.113726 10.541369 9.410466 4.073096 5.627620 39 H 13.385455 12.611190 11.562142 5.818471 3.488823 40 H 12.664000 11.238459 10.558002 4.853346 3.490832 41 H 10.203422 8.824260 8.115163 2.468839 5.647671 42 H 4.204827 2.496775 2.051474 4.772332 11.978523 43 H 3.976989 3.229433 2.076833 4.559665 11.819907 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317390 3.257583 1.548302 0.000000 15 C 4.177895 3.769913 2.560183 1.561687 0.000000 16 C 4.344717 3.973131 3.595998 2.563681 1.398169 17 C 4.845627 4.977194 4.736248 3.832179 2.395859 18 C 5.237747 5.729097 5.113542 4.359839 2.798179 19 C 5.075359 5.575572 4.446806 3.866745 2.434741 20 C 4.529485 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423973 22 C 6.825362 5.510701 3.564629 2.565755 3.608865 23 C 8.804509 7.156604 5.616299 4.720523 5.829737 24 C 9.012890 7.592357 5.670557 4.786020 5.750357 25 C 10.377925 9.017941 6.991396 6.156783 7.027250 26 C 11.482002 9.981359 8.108473 7.287299 8.231234 27 C 12.749620 11.305176 9.345244 8.548279 9.428774 28 C 13.017842 11.747961 9.605637 8.834280 9.585293 29 C 12.061897 10.948842 8.689729 7.934471 8.579968 30 C 10.717962 9.578859 7.348140 6.561053 7.249265 31 C 14.392287 13.156245 10.978663 10.229296 10.939769 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164456 34 H 4.495380 3.750662 3.837861 2.795668 2.181849 35 H 6.026679 6.687189 6.189188 5.445186 3.883816 36 H 5.947938 5.246377 2.895133 2.195067 2.666982 37 H 9.627925 7.871386 6.526552 5.665853 6.792154 38 H 11.451958 9.813895 8.151106 7.331644 8.366276 39 H 13.615008 12.087499 10.224958 9.434117 10.358072 40 H 12.455944 11.492476 9.144176 8.431197 8.955906 41 H 10.017094 9.040668 6.715360 5.953414 6.518801 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541186 4.669933 4.969509 4.268216 2.992809 22 C 4.481039 5.646674 6.066906 5.478816 4.284277 23 C 6.414622 7.601891 8.201552 7.777130 6.647642 24 C 6.526754 7.604455 7.972077 7.378928 6.293460 25 C 7.832322 8.819844 9.068347 8.414739 7.409757 26 C 8.944848 9.968036 10.311496 9.730033 8.716883 27 C 10.171556 11.131174 11.384072 10.758483 9.803443 28 C 10.415776 11.274392 11.356382 10.634851 9.762455 29 C 9.484577 10.279713 10.246080 9.450756 8.620342 30 C 8.159927 9.012835 9.046603 8.269327 7.368937 31 C 11.775616 12.585883 12.607032 11.865918 11.047046 32 H 5.000527 5.241926 5.486750 5.394263 5.087047 33 H 4.300707 5.449002 6.348562 6.246557 5.236245 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941958 4.849476 4.837429 3.896307 2.686479 37 H 7.271934 8.465381 9.144305 8.791254 7.676335 38 H 8.983136 10.074727 10.556830 10.065851 9.009082 39 H 11.048395 12.031722 12.345797 11.764356 10.798286 40 H 9.906735 10.604606 10.430594 9.569050 8.830638 41 H 7.503162 8.288327 8.207335 7.353802 6.492459 42 H 4.066165 5.018246 5.097705 4.181059 2.926680 43 H 4.459003 5.692813 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548943 4.971854 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805806 9.843003 10.006237 11.351953 33 H 4.647362 5.272129 6.604451 7.213964 8.658958 34 H 3.873378 4.587918 6.222882 6.566125 7.934750 35 H 6.005543 7.060655 9.142101 8.880165 9.914682 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202791 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872809 5.057083 4.651610 3.403793 40 H 6.954509 6.191978 5.917820 4.623419 3.405013 41 H 4.477275 3.778330 4.072516 2.667565 2.149516 42 H 2.693495 3.888619 6.088772 5.900611 7.096781 43 H 2.770973 3.487058 5.207087 5.385773 6.700961 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487680 13.739093 13.958971 12.959258 11.629399 33 H 9.508124 10.859798 11.418603 10.730031 9.361359 34 H 8.930887 10.212522 10.597672 9.780836 8.437135 35 H 11.152610 12.179102 12.099164 10.973429 9.829086 36 H 6.252521 7.325335 7.314222 6.223268 4.923507 37 H 2.884885 4.218202 5.267036 5.308203 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300914 9.451898 9.560793 8.541508 7.253611 43 H 7.710255 8.960932 9.317975 8.508394 7.182891 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837305 4.164441 0.000000 34 H 11.983942 5.223560 3.852239 0.000000 35 H 13.306150 6.127084 7.329623 4.260525 0.000000 36 H 8.631922 6.781920 5.425935 4.510731 5.821339 37 H 6.598481 10.681999 7.213099 6.970202 10.069030 38 H 4.576446 12.487352 9.237047 8.839075 11.425697 39 H 2.672267 14.623652 11.576051 11.020414 13.141273 40 H 2.674152 13.303224 11.360609 10.303523 11.100509 41 H 4.593663 10.882735 8.935301 7.895434 8.977394 42 H 10.884598 4.586778 3.829323 4.541472 6.136481 43 H 10.692811 5.131888 2.758351 4.519483 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607796 2.211025 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547825 6.333922 4.960889 4.306018 0.000000 41 H 4.114855 4.805122 4.303109 4.959284 2.478255 42 H 2.668562 7.062688 8.474464 10.385500 8.879458 43 H 3.314975 6.034967 7.673043 9.783355 9.040138 41 42 43 41 H 0.000000 42 H 6.513365 0.000000 43 H 6.670124 1.782829 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): 0.3167421 0.0585090 0.0553885 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 2805.6456835921 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000001 -0.000001 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2027 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2599 1377. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 4 cycles NFock= 4 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 0.000000220 0.000000090 0.000000197 2 9 -0.000001541 -0.000000494 0.000000719 3 9 -0.000000560 -0.000000187 -0.000000443 4 8 -0.000000529 -0.000000154 -0.000000003 5 1 -0.000000560 -0.000000181 0.000000272 6 7 -0.000001488 -0.000000475 -0.000000723 7 7 -0.000001236 -0.000000413 -0.000000809 8 7 -0.000000969 -0.000000304 -0.000000702 9 7 0.000000513 0.000000187 0.000000070 10 7 0.000002542 0.000000827 0.000000490 11 6 -0.000001539 -0.000000530 -0.000000824 12 6 -0.000001127 -0.000000366 -0.000000609 13 6 -0.000000583 -0.000000203 -0.000000627 14 6 -0.000000487 -0.000000172 -0.000000217 15 6 -0.000000767 -0.000000257 0.000000009 16 6 -0.000001037 -0.000000351 0.000000290 17 6 -0.000001280 -0.000000394 0.000000446 18 6 -0.000001264 -0.000000366 0.000000343 19 6 -0.000001056 -0.000000401 0.000000005 20 6 -0.000000842 -0.000000241 -0.000000172 21 6 -0.000000117 -0.000000038 -0.000000133 22 6 0.000000193 0.000000028 0.000000037 23 6 0.000000680 0.000000217 0.000000287 24 6 0.000000793 0.000000251 0.000000208 25 6 0.000001170 0.000000393 0.000000279 26 6 0.000001470 0.000000480 0.000000422 27 6 0.000001822 0.000000596 0.000000477 28 6 0.000001882 0.000000600 0.000000385 29 6 0.000001585 0.000000519 0.000000247 30 6 0.000001234 0.000000400 0.000000190 31 6 0.000002251 0.000000737 0.000000454 32 1 -0.000001809 -0.000000595 -0.000000918 33 1 -0.000000970 -0.000000326 -0.000000512 34 1 -0.000001048 -0.000000332 0.000000399 35 1 -0.000001472 -0.000000477 0.000000478 36 1 -0.000000084 -0.000000022 -0.000000236 37 1 0.000000840 0.000000278 0.000000425 38 1 0.000001418 0.000000462 0.000000474 39 1 0.000002044 0.000000671 0.000000575 40 1 0.000001639 0.000000535 0.000000191 41 1 0.000001007 0.000000326 0.000000092 42 1 -0.000000544 -0.000000186 -0.000000797 43 1 -0.000000395 -0.000000135 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002542 RMS 0.000000792 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 0.000000009 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 25 104 DE= -4.55D-13 DEPred=-3.21D-12 R= 1.42D-01 Trust test= 1.42D-01 RLast= 8.62D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 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 --- 0.00069 0.00249 0.00369 0.00517 0.00733 Eigenvalues --- 0.01157 0.01505 0.01555 0.01713 0.01763 Eigenvalues --- 0.01800 0.01847 0.01953 0.02072 0.02081 Eigenvalues --- 0.02099 0.02128 0.02139 0.02146 0.02180 Eigenvalues --- 0.02185 0.02191 0.02211 0.02219 0.02267 Eigenvalues --- 0.02403 0.02425 0.02479 0.02505 0.02509 Eigenvalues --- 0.02552 0.03802 0.04791 0.05015 0.05494 Eigenvalues --- 0.05730 0.06279 0.06686 0.06915 0.07363 Eigenvalues --- 0.07738 0.08495 0.09319 0.11442 0.12793 Eigenvalues --- 0.14937 0.15714 0.15717 0.15920 0.15999 Eigenvalues --- 0.16001 0.16003 0.16016 0.16060 0.16153 Eigenvalues --- 0.16234 0.16317 0.19077 0.21545 0.22075 Eigenvalues --- 0.22690 0.22987 0.23301 0.23720 0.23825 Eigenvalues --- 0.23916 0.24132 0.24298 0.24842 0.24957 Eigenvalues --- 0.25111 0.25307 0.25854 0.26287 0.26367 Eigenvalues --- 0.27662 0.28556 0.32068 0.33581 0.34300 Eigenvalues --- 0.34499 0.34718 0.34982 0.35242 0.35344 Eigenvalues --- 0.35364 0.35378 0.35452 0.35560 0.35837 Eigenvalues --- 0.35913 0.36028 0.36534 0.36722 0.40114 Eigenvalues --- 0.40239 0.40843 0.41373 0.42092 0.42554 Eigenvalues --- 0.43367 0.44311 0.44918 0.45738 0.45955 Eigenvalues --- 0.46646 0.46778 0.47052 0.48000 0.48904 Eigenvalues --- 0.49715 0.51094 0.51759 0.52261 0.52556 Eigenvalues --- 0.53765 0.54036 0.54527 0.55854 0.57294 Eigenvalues --- 0.60099 0.66291 1.26642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.45922173D-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=F Rises=F RFO-DIIS coefs: 0.99423 0.00577 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 -0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 -0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 0.00000 -0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 -0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 -0.00000 -0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 -0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 -0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 -0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 -0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 -0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 -0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 -0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 0.00000 -0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 -0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 -0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 -0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 -0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 0.00000 -0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 -0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 -0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 0.00000 -0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 -0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 -0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 -0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 -0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 -0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 -0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 -0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 -0.00000 -0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 0.00000 -0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 0.00000 0.00000 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-0.00361 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D98 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.693253D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200631 5.357081 7.722679 2 9 0 -0.350333 7.417676 1.470757 3 9 0 2.953040 10.149578 4.813952 4 8 0 2.730516 5.925537 5.047785 5 1 0 1.785865 5.732433 4.980418 6 7 0 5.157762 6.088616 1.631126 7 7 0 4.905914 8.150336 2.525101 8 7 0 4.746082 7.199311 3.470546 9 7 0 1.883081 7.727620 8.746274 10 7 0 -0.105870 9.147191 15.942160 11 6 0 5.151226 7.434029 1.443930 12 6 0 4.894560 5.980227 2.920177 13 6 0 4.414737 7.548951 4.827989 14 6 0 2.915058 7.316998 5.135231 15 6 0 2.014600 8.094479 4.123517 16 6 0 1.193858 7.391058 3.236692 17 6 0 0.433599 8.105361 2.323391 18 6 0 0.416632 9.500922 2.307416 19 6 0 1.256356 10.198352 3.160841 20 6 0 2.045563 9.486272 4.024507 21 6 0 2.563434 7.842089 6.471009 22 6 0 2.206548 7.121617 7.593470 23 6 0 1.769021 5.504592 9.340600 24 6 0 1.643031 6.851167 9.725540 25 6 0 1.270526 7.320971 11.068314 26 6 0 1.069451 6.427818 12.128643 27 6 0 0.715378 6.893327 13.384776 28 6 0 0.558096 8.269106 13.595889 29 6 0 0.758871 9.171606 12.542465 30 6 0 1.112191 8.695746 11.291215 31 6 0 0.191977 8.753359 14.890240 32 1 0 5.338799 7.900879 0.486265 33 1 0 4.803955 5.067562 3.491067 34 1 0 1.168694 6.308311 3.199119 35 1 0 -0.299766 9.996169 1.651411 36 1 0 2.577587 8.920123 6.596197 37 1 0 1.618271 4.621558 9.947179 38 1 0 1.190707 5.359527 11.987087 39 1 0 0.561434 6.197750 14.202220 40 1 0 0.636721 10.236136 12.709720 41 1 0 1.268889 9.385408 10.469549 42 1 0 4.668683 8.597137 4.970092 43 1 0 4.999626 6.932012 5.514439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059745 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785494 4.951085 4.236357 0.000000 5 H 2.798734 4.440845 4.571781 0.966537 0.000000 6 N 6.810783 5.668441 5.610935 4.194242 4.765953 7 N 6.491197 5.410782 3.612412 4.005748 4.648606 8 N 5.287132 5.479077 3.704566 2.858792 3.632400 9 N 2.601545 7.616913 4.740660 4.200533 4.262850 10 N 9.340490 14.576436 11.584417 11.709464 11.636108 11 C 7.241713 5.501649 4.854202 4.595993 5.169896 12 C 5.541622 5.628142 4.973869 3.035257 3.737643 13 C 4.252738 5.830449 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525695 3.617749 2.362372 2.463963 2.523065 16 C 5.027398 2.346010 3.632066 2.790900 2.478323 17 C 6.310923 1.347013 4.090148 4.177294 3.810407 18 C 7.048343 2.372372 3.624479 5.064292 4.818843 19 C 6.718625 3.629048 2.369366 4.898026 4.851358 20 C 5.545334 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802817 2.867427 2.393043 2.697615 22 C 1.769270 6.641755 4.177502 2.861060 2.989122 23 C 1.680987 8.371737 6.593052 4.419268 4.366163 24 C 2.560208 8.510927 6.059649 4.890891 4.877310 25 C 3.989390 9.733943 7.067455 6.350243 6.312805 26 C 4.673176 10.797507 8.420458 7.290403 7.217613 27 C 6.051890 11.973076 9.437655 8.631502 8.551424 28 C 6.758137 12.188889 9.294856 9.125887 9.064682 29 C 6.313447 11.264516 8.093251 8.402058 8.370614 30 C 5.006579 10.010686 6.888925 7.019505 7.004371 31 C 8.181890 13.496691 10.540611 10.550577 10.481939 32 H 8.287622 5.793870 5.429306 5.613606 6.125594 33 H 4.976711 6.014263 5.568015 2.731051 3.430610 34 H 4.736277 2.554480 4.532870 2.450177 1.971183 35 H 8.039491 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090993 2.197481 3.374687 3.660455 37 H 2.414237 9.140209 7.660981 5.190522 5.092234 38 H 4.382366 10.826079 8.803651 7.130589 7.041781 39 H 6.736331 12.822235 10.463093 9.411839 9.314365 40 H 7.149936 11.628942 8.228972 9.037173 9.019201 41 H 4.963955 9.352652 5.950302 6.595649 6.613777 42 H 4.915890 6.231132 2.319027 3.301511 4.064145 43 H 3.897576 6.723786 3.877103 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002199 6.929589 6.025711 0.000000 10 N 15.552054 14.357199 13.523196 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516786 12 C 1.320105 2.205808 1.345778 6.787178 14.304055 13 C 3.592297 2.430270 1.440379 4.668422 12.104340 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484971 3.304202 2.947658 4.639156 12.053419 16 C 4.470652 3.855155 3.565073 5.562715 12.891944 17 C 5.183069 4.477088 4.553504 6.595234 13.669210 18 C 5.880435 4.693093 5.039288 6.837687 13.649336 19 C 5.869491 4.232943 4.611762 6.139574 12.896617 20 C 5.192121 3.494932 3.581880 5.041264 12.115036 21 C 5.764518 4.599175 3.765620 2.377565 9.926287 22 C 6.732481 5.833798 4.842910 1.341949 8.896676 23 C 8.441601 7.955569 6.796507 2.303928 7.769449 24 C 8.857446 8.011278 6.991072 1.335947 6.853958 25 C 10.280555 9.321501 8.355859 2.435663 5.383672 26 C 11.270635 10.483966 9.437980 3.713745 4.829004 27 C 12.590894 11.707827 10.706641 4.855438 3.506360 28 C 13.002577 11.894535 11.009372 5.056437 2.591693 29 C 12.161923 10.889836 10.103836 4.214262 3.508034 30 C 10.792640 9.567369 8.752562 2.829887 4.828951 31 C 14.407080 13.246942 12.392108 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434184 33 H 2.151071 3.232179 2.132633 6.574543 13.992122 34 H 4.291798 4.220684 3.696655 5.770244 13.117501 35 H 6.712227 5.591917 6.049152 7.761973 14.317258 36 H 6.271097 4.752631 4.175315 2.554846 9.726229 37 H 9.156254 8.851447 7.640340 3.340646 7.706738 38 H 11.113731 10.541373 9.410471 4.073096 5.627620 39 H 13.385460 12.611194 11.562147 5.818471 3.488823 40 H 12.664003 11.238462 10.558007 4.853347 3.490832 41 H 10.203424 8.824261 8.115166 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772336 11.978530 43 H 3.976989 3.229433 2.076833 4.559671 11.819918 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548301 0.000000 15 C 4.177895 3.769915 2.560183 1.561687 0.000000 16 C 4.344721 3.973137 3.596000 2.563682 1.398170 17 C 4.845632 4.977200 4.736251 3.832180 2.395859 18 C 5.237752 5.729102 5.113543 4.359839 2.798179 19 C 5.075360 5.575574 4.446806 3.866745 2.434741 20 C 4.529484 4.650665 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423971 22 C 6.825363 5.510703 3.564632 2.565755 3.608861 23 C 8.804512 7.156608 5.616304 4.720524 5.829732 24 C 9.012892 7.592361 5.670561 4.786020 5.750352 25 C 10.377928 9.017946 6.991401 6.156783 7.027244 26 C 11.482005 9.981365 8.108479 7.287299 8.231228 27 C 12.749624 11.305182 9.345250 8.548280 9.428768 28 C 13.017846 11.747966 9.605643 8.834281 9.585287 29 C 12.061900 10.948846 8.689735 7.934471 8.579961 30 C 10.717964 9.578863 7.348145 6.561053 7.249259 31 C 14.392290 13.156251 10.978669 10.229296 10.939762 32 H 1.081783 3.132121 4.452899 5.275255 4.931266 33 H 3.148258 1.080315 2.845372 3.366180 4.164459 34 H 4.495386 3.750670 3.837864 2.795669 2.181849 35 H 6.026685 6.687195 6.189190 5.445186 3.883816 36 H 5.947936 5.246377 2.895132 2.195067 2.666981 37 H 9.627928 7.871391 6.526558 5.665853 6.792149 38 H 11.451962 9.813900 8.151112 7.331644 8.366271 39 H 13.615012 12.087506 10.224965 9.434117 10.358066 40 H 12.455946 11.492480 9.144181 8.431197 8.955899 41 H 10.017096 9.040672 6.715365 5.953414 6.518795 42 H 3.744261 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765344 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541183 4.669930 4.969506 4.268213 2.992808 22 C 4.481033 5.646666 6.066899 5.478811 4.284274 23 C 6.414612 7.601879 8.201541 7.777123 6.647638 24 C 6.526744 7.604442 7.972065 7.378919 6.293456 25 C 7.832311 8.819829 9.068332 8.414729 7.409752 26 C 8.944837 9.968020 10.311481 9.730023 8.716878 27 C 10.171543 11.131157 11.384055 10.758471 9.803438 28 C 10.415763 11.274374 11.356364 10.634839 9.762448 29 C 9.484565 10.279696 10.246062 9.450744 8.620336 30 C 8.159915 9.012819 9.046587 8.269316 7.368932 31 C 11.775602 12.585864 12.607013 11.865905 11.047040 32 H 5.000530 5.241931 5.486753 5.394264 5.087046 33 H 4.300713 5.449009 6.348567 6.246560 5.236247 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849474 4.837426 3.896305 2.686478 37 H 7.271925 8.465369 9.144294 8.791246 7.676331 38 H 8.983125 10.074713 10.556816 10.065842 9.009077 39 H 11.048382 12.031704 12.345780 11.764345 10.798281 40 H 9.906722 10.604588 10.430575 9.569037 8.830632 41 H 7.503151 8.288312 8.207319 7.353791 6.492454 42 H 4.066167 5.018248 5.097707 4.181060 2.926680 43 H 4.459005 5.692815 6.155334 5.497316 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414017 6.329546 5.216931 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165190 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597216 7.805806 9.843005 10.006238 11.351955 33 H 4.647363 5.272132 6.604457 7.213969 8.658963 34 H 3.873376 4.587911 6.222872 6.566115 7.934739 35 H 6.005539 7.060646 9.142088 8.880150 9.914664 36 H 1.085371 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202791 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872809 5.057083 4.651610 3.403793 40 H 6.954510 6.191978 5.917820 4.623419 3.405013 41 H 4.477276 3.778330 4.072516 2.667565 2.149516 42 H 2.693496 3.888622 6.088778 5.900616 7.096787 43 H 2.770974 3.487063 5.207095 5.385781 6.700970 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487682 13.739096 13.958974 12.959260 11.629401 33 H 9.508130 10.859805 11.418609 10.730036 9.361364 34 H 8.930875 10.212509 10.597659 9.780824 8.437123 35 H 11.152591 12.179081 12.099142 10.973408 9.829066 36 H 6.252521 7.325335 7.314223 6.223268 4.923507 37 H 2.884885 4.218202 5.267035 5.308202 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300920 9.451904 9.560800 8.541514 7.253616 43 H 7.710265 8.960942 9.317985 8.508403 7.182900 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837312 4.164441 0.000000 34 H 11.983928 5.223565 3.852248 0.000000 35 H 13.306126 6.127089 7.329629 4.260524 0.000000 36 H 8.631923 6.781918 5.425935 4.510729 5.821335 37 H 6.598481 10.682002 7.213105 6.970191 10.069016 38 H 4.576446 12.487355 9.237054 8.839064 11.425680 39 H 2.672267 14.623655 11.576058 11.020400 13.141251 40 H 2.674152 13.303226 11.360615 10.303511 11.100486 41 H 4.593662 10.882736 8.935305 7.895423 8.977375 42 H 10.884605 4.586778 3.829322 4.541475 6.136483 43 H 10.692821 5.131888 2.758350 4.519486 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607796 2.211025 0.000000 39 H 8.326331 4.659041 2.450596 0.000000 40 H 6.547826 6.333922 4.960889 4.306018 0.000000 41 H 4.114855 4.805122 4.303109 4.959284 2.478255 42 H 2.668561 7.062693 8.474470 10.385507 8.879464 43 H 3.314975 6.034976 7.673053 9.783365 9.040147 41 42 43 41 H 0.000000 42 H 6.513370 0.000000 43 H 6.670132 1.782829 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): 0.3167417 0.0585091 0.0553885 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 2805.6458253275 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1371. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 366 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1371. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3195 995. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 4 cycles NFock= 4 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 0.000000222 0.000000086 0.000000176 2 9 -0.000001532 -0.000000489 0.000000715 3 9 -0.000000578 -0.000000187 -0.000000432 4 8 -0.000000533 -0.000000162 -0.000000025 5 1 -0.000000532 -0.000000170 0.000000283 6 7 -0.000001497 -0.000000485 -0.000000697 7 7 -0.000001229 -0.000000398 -0.000000831 8 7 -0.000000966 -0.000000325 -0.000000684 9 7 0.000000531 0.000000171 0.000000061 10 7 0.000002547 0.000000833 0.000000506 11 6 -0.000001530 -0.000000512 -0.000000827 12 6 -0.000001126 -0.000000391 -0.000000631 13 6 -0.000000587 -0.000000192 -0.000000629 14 6 -0.000000530 -0.000000193 -0.000000144 15 6 -0.000000798 -0.000000221 -0.000000023 16 6 -0.000001021 -0.000000329 0.000000297 17 6 -0.000001281 -0.000000397 0.000000447 18 6 -0.000001304 -0.000000436 0.000000307 19 6 -0.000001035 -0.000000331 0.000000029 20 6 -0.000000807 -0.000000297 -0.000000151 21 6 -0.000000134 -0.000000031 -0.000000113 22 6 0.000000198 0.000000071 -0.000000014 23 6 0.000000678 0.000000192 0.000000309 24 6 0.000000778 0.000000293 0.000000215 25 6 0.000001161 0.000000377 0.000000288 26 6 0.000001461 0.000000475 0.000000423 27 6 0.000001812 0.000000626 0.000000476 28 6 0.000001882 0.000000626 0.000000405 29 6 0.000001585 0.000000498 0.000000278 30 6 0.000001227 0.000000413 0.000000201 31 6 0.000002262 0.000000712 0.000000395 32 1 -0.000001801 -0.000000593 -0.000000922 33 1 -0.000000970 -0.000000314 -0.000000515 34 1 -0.000001047 -0.000000333 0.000000393 35 1 -0.000001469 -0.000000468 0.000000462 36 1 -0.000000084 -0.000000047 -0.000000238 37 1 0.000000849 0.000000265 0.000000436 38 1 0.000001426 0.000000461 0.000000475 39 1 0.000002051 0.000000668 0.000000573 40 1 0.000001644 0.000000526 0.000000185 41 1 0.000001011 0.000000328 0.000000082 42 1 -0.000000544 -0.000000182 -0.000000798 43 1 -0.000000394 -0.000000136 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002547 RMS 0.000000792 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 0.000000013 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 25 105 Trust test= 0.00D+00 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 Eigenvalues --- 0.00071 0.00244 0.00363 0.00519 0.00681 Eigenvalues --- 0.01145 0.01504 0.01561 0.01719 0.01788 Eigenvalues --- 0.01800 0.01847 0.01955 0.02074 0.02080 Eigenvalues --- 0.02105 0.02129 0.02139 0.02146 0.02181 Eigenvalues --- 0.02184 0.02191 0.02211 0.02219 0.02285 Eigenvalues --- 0.02403 0.02430 0.02482 0.02504 0.02510 Eigenvalues --- 0.02557 0.03826 0.04847 0.05002 0.05507 Eigenvalues --- 0.05702 0.06252 0.06672 0.07034 0.07377 Eigenvalues --- 0.07755 0.08501 0.09319 0.11340 0.12794 Eigenvalues --- 0.15028 0.15685 0.15733 0.15892 0.15998 Eigenvalues --- 0.16001 0.16003 0.16015 0.16058 0.16150 Eigenvalues --- 0.16227 0.16329 0.19051 0.21652 0.22075 Eigenvalues --- 0.22701 0.22998 0.23289 0.23721 0.23827 Eigenvalues --- 0.23888 0.24133 0.24281 0.24815 0.24965 Eigenvalues --- 0.25111 0.25288 0.25852 0.26298 0.26391 Eigenvalues --- 0.27667 0.28571 0.32053 0.33630 0.34303 Eigenvalues --- 0.34469 0.34683 0.34984 0.35241 0.35352 Eigenvalues --- 0.35365 0.35379 0.35452 0.35561 0.35837 Eigenvalues --- 0.35912 0.36030 0.36453 0.36662 0.40025 Eigenvalues --- 0.40443 0.40885 0.41420 0.42127 0.42555 Eigenvalues --- 0.43356 0.44271 0.44902 0.45739 0.45950 Eigenvalues --- 0.46710 0.46801 0.47035 0.48064 0.48864 Eigenvalues --- 0.49711 0.50698 0.51939 0.52339 0.52605 Eigenvalues --- 0.53665 0.54004 0.54552 0.55826 0.57300 Eigenvalues --- 0.60070 0.66310 1.26664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.36021895D-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= 7.08448007D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 -0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 -0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 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2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00001 -0.00001 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76031 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 -0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 -0.00001 -0.00001 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 -0.00000 0.00000 -0.00001 -0.00001 2.00500 D42 -1.08076 -0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00001 -0.00001 1.01785 D45 0.10032 0.00000 0.00000 0.00001 0.00001 0.10033 D46 -3.03404 -0.00000 0.00000 0.00001 0.00001 -3.03403 D47 -1.94736 0.00000 0.00000 0.00001 0.00001 -1.94735 D48 1.20146 -0.00000 0.00000 0.00001 0.00001 1.20147 D49 2.23809 0.00000 0.00000 0.00001 0.00001 2.23811 D50 -0.89626 0.00000 0.00000 0.00001 0.00001 -0.89626 D51 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10972 D52 -0.02717 0.00000 0.00000 0.00000 0.00000 -0.02717 D53 -0.02177 0.00000 0.00000 -0.00000 -0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 -0.00000 -0.00000 3.06078 D55 0.05296 -0.00000 0.00000 -0.00000 -0.00000 0.05296 D56 -3.12592 -0.00000 0.00000 -0.00000 -0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 -0.00000 0.00000 -0.00000 -0.00000 0.07048 D59 3.13790 -0.00000 0.00000 0.00000 0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 0.00000 0.00000 -0.05413 D61 0.05299 0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 0.00000 0.00000 0.00000 0.00000 -3.13903 D63 -3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06273 D70 -0.04073 -0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 -0.00001 -0.00001 0.08283 D72 -3.11796 -0.00000 0.00000 -0.00001 -0.00001 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 -0.00000 0.00000 -0.00000 -0.00000 0.01649 D75 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09279 0.00000 0.00000 0.00001 0.00001 -3.09278 D80 0.04961 0.00000 0.00000 0.00001 0.00001 0.04962 D81 0.05910 -0.00000 0.00000 0.00001 0.00001 0.05911 D82 -3.08169 -0.00000 0.00000 0.00001 0.00001 -3.08168 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.594581D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200618 5.357083 7.722677 2 9 0 -0.350306 7.417681 1.470717 3 9 0 2.953024 10.149582 4.813956 4 8 0 2.730496 5.925540 5.047783 5 1 0 1.785845 5.732438 4.980415 6 7 0 5.157766 6.088612 1.631142 7 7 0 4.905920 8.150333 2.525114 8 7 0 4.746076 7.199309 3.470558 9 7 0 1.883067 7.727621 8.746275 10 7 0 -0.105841 9.147185 15.942174 11 6 0 5.151238 7.434024 1.443945 12 6 0 4.894553 5.980224 2.920191 13 6 0 4.414723 7.548950 4.827999 14 6 0 2.915040 7.317001 5.135230 15 6 0 2.014594 8.094483 4.123508 16 6 0 1.193863 7.391062 3.236672 17 6 0 0.433614 8.105365 2.323362 18 6 0 0.416648 9.500926 2.307387 19 6 0 1.256361 10.198356 3.160823 20 6 0 2.045557 9.486275 4.024499 21 6 0 2.563412 7.842092 6.471007 22 6 0 2.206530 7.121619 7.593469 23 6 0 1.769015 5.504593 9.340600 24 6 0 1.643024 6.851168 9.725542 25 6 0 1.270526 7.320970 11.068318 26 6 0 1.069474 6.427817 12.128652 27 6 0 0.715408 6.893325 13.384787 28 6 0 0.558110 8.269103 13.595898 29 6 0 0.758863 9.171602 12.542469 30 6 0 1.112175 8.695743 11.291216 31 6 0 0.192000 8.753355 14.890251 32 1 0 5.338821 7.900874 0.486282 33 1 0 4.803940 5.067560 3.491079 34 1 0 1.168701 6.308315 3.199098 35 1 0 -0.299740 9.996173 1.651371 36 1 0 2.577561 8.920126 6.596195 37 1 0 1.618270 4.621559 9.947181 38 1 0 1.190744 5.359527 11.987097 39 1 0 0.561482 6.197748 14.202235 40 1 0 0.636700 10.236131 12.709723 41 1 0 1.268857 9.385405 10.469547 42 1 0 4.668669 8.597136 4.970102 43 1 0 4.999605 6.932010 5.514453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059765 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785493 4.951083 4.236357 0.000000 5 H 2.798737 4.440852 4.571780 0.966537 0.000000 6 N 6.810775 5.668423 5.610942 4.194242 4.765957 7 N 6.491191 5.410771 3.612422 4.005749 4.648611 8 N 5.287123 5.479066 3.704573 2.858792 3.632403 9 N 2.601545 7.616939 4.740658 4.200532 4.262851 10 N 9.340490 14.576488 11.584416 11.709464 11.636112 11 C 7.241707 5.501633 4.854211 4.595994 5.169902 12 C 5.541612 5.628126 4.973875 3.035257 3.737646 13 C 4.252729 5.830443 2.983294 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525702 3.617749 2.362372 2.463963 2.523068 16 C 5.027412 2.346010 3.632066 2.790899 2.478329 17 C 6.310940 1.347013 4.090148 4.177293 3.810412 18 C 7.048358 2.372372 3.624479 5.064292 4.818847 19 C 6.718636 3.629048 2.369366 4.898025 4.851360 20 C 5.545340 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802825 2.867425 2.393043 2.697613 22 C 1.769270 6.641774 4.177500 2.861060 2.989122 23 C 1.680987 8.371768 6.593050 4.419267 4.366167 24 C 2.560208 8.510960 6.059646 4.890890 4.877312 25 C 3.989390 9.733981 7.067452 6.350242 6.312808 26 C 4.673175 10.797554 8.420455 7.290403 7.217619 27 C 6.051890 11.973126 9.437652 8.631502 8.551430 28 C 6.758136 12.188935 9.294854 9.125887 9.064686 29 C 6.313447 11.264554 8.093250 8.402058 8.370615 30 C 5.006579 10.010719 6.888924 7.019505 7.004371 31 C 8.181890 13.496741 10.540609 10.550577 10.481943 32 H 8.287617 5.793854 5.429316 5.613608 6.125601 33 H 4.976699 6.014248 5.568019 2.731049 3.430610 34 H 4.736292 2.554481 4.532869 2.450175 1.971191 35 H 8.039509 2.585308 4.539378 6.106390 5.797554 36 H 3.755838 6.090999 2.197478 3.374687 3.660452 37 H 2.414237 9.140242 7.660979 5.190521 5.092238 38 H 4.382366 10.826129 8.803647 7.130588 7.041789 39 H 6.736331 12.822291 10.463090 9.411839 9.314372 40 H 7.149936 11.628977 8.228972 9.037173 9.019201 41 H 4.963955 9.352677 5.950302 6.595648 6.613774 42 H 4.915881 6.231126 2.319032 3.301511 4.064145 43 H 3.897561 6.723781 3.877107 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002195 6.929586 6.025706 0.000000 10 N 15.552044 14.357191 13.523185 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005695 15.516779 12 C 1.320104 2.205808 1.345778 6.787172 14.304042 13 C 3.592297 2.430270 1.440379 4.668414 12.104327 14 C 4.337902 3.386849 2.477434 3.777992 11.369491 15 C 4.484968 3.304202 2.947656 4.639166 12.053435 16 C 4.470641 3.855149 3.565065 5.562733 12.891973 17 C 5.183056 4.477080 4.553496 6.595257 13.669251 18 C 5.880425 4.693087 5.039281 6.837709 13.649378 19 C 5.869487 4.232943 4.611760 6.139590 12.896646 20 C 5.192121 3.494935 3.581881 5.041273 12.115051 21 C 5.764517 4.599176 3.765619 2.377565 9.926287 22 C 6.732477 5.833796 4.842905 1.341949 8.896676 23 C 8.441591 7.955562 6.796496 2.303928 7.769449 24 C 8.857438 8.011272 6.991063 1.335947 6.853958 25 C 10.280546 9.321494 8.355849 2.435663 5.383671 26 C 11.270621 10.483955 9.437966 3.713744 4.829004 27 C 12.590881 11.707816 10.706627 4.855437 3.506360 28 C 13.002567 11.894528 11.009361 5.056437 2.591693 29 C 12.161918 10.889833 10.103830 4.214263 3.508034 30 C 10.792636 9.567367 8.752557 2.829888 4.828951 31 C 14.407070 13.246935 12.392097 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955430 16.434178 33 H 2.151071 3.232179 2.132633 6.574534 13.992106 34 H 4.291783 4.220674 3.696644 5.770261 13.117531 35 H 6.712214 5.591909 6.049145 7.761999 14.317312 36 H 6.271099 4.752634 4.175317 2.554845 9.726229 37 H 9.156243 8.851438 7.640328 3.340646 7.706737 38 H 11.113714 10.541359 9.410453 4.073095 5.627621 39 H 13.385444 12.611180 11.562130 5.818470 3.488823 40 H 12.664001 11.238463 10.558004 4.853347 3.490832 41 H 10.203424 8.824264 8.115166 2.468840 5.647671 42 H 4.204827 2.496775 2.051474 4.772328 11.978516 43 H 3.976989 3.229432 2.076833 4.559658 11.819896 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317390 3.257583 1.548302 0.000000 15 C 4.177894 3.769911 2.560182 1.561687 0.000000 16 C 4.344713 3.973126 3.595996 2.563681 1.398169 17 C 4.845621 4.977189 4.736246 3.832179 2.395859 18 C 5.237743 5.729094 5.113540 4.359839 2.798180 19 C 5.075358 5.575571 4.446805 3.866744 2.434741 20 C 4.529486 4.650664 3.164141 2.587562 1.395654 21 C 5.668749 4.637787 2.492541 1.477722 2.423975 22 C 6.825360 5.510697 3.564625 2.565755 3.608869 23 C 8.804504 7.156597 5.616292 4.720523 5.829742 24 C 9.012887 7.592351 5.670550 4.786020 5.750364 25 C 10.377921 9.017935 6.991390 6.156783 7.027257 26 C 11.481995 9.981349 8.108462 7.287298 8.231242 27 C 12.749613 11.305166 9.345234 8.548279 9.428783 28 C 13.017839 11.747954 9.605630 8.834280 9.585301 29 C 12.061897 10.948839 8.689727 7.934471 8.579974 30 C 10.717962 9.578857 7.348138 6.561053 7.249270 31 C 14.392283 13.156239 10.978657 10.229296 10.939777 32 H 1.081783 3.132121 4.452899 5.275257 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164454 34 H 4.495374 3.750655 3.837858 2.795667 2.181848 35 H 6.026673 6.687185 6.189186 5.445186 3.883816 36 H 5.947939 5.246378 2.895134 2.195067 2.666983 37 H 9.627920 7.871378 6.526545 5.665853 6.792160 38 H 11.451947 9.813881 8.151092 7.331642 8.366286 39 H 13.614999 12.087487 10.224946 9.434116 10.358083 40 H 12.455946 11.492476 9.144177 8.431198 8.955911 41 H 10.017098 9.040670 6.715363 5.953415 6.518805 42 H 3.744260 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541189 4.669937 4.969513 4.268218 2.992810 22 C 4.481046 5.646682 6.066914 5.478822 4.284280 23 C 6.414633 7.601904 8.201565 7.777139 6.647647 24 C 6.526765 7.604469 7.972091 7.378937 6.293466 25 C 7.832335 8.819861 9.068364 8.414751 7.409764 26 C 8.944865 9.968059 10.311519 9.730049 8.716891 27 C 10.171573 11.131198 11.384096 10.758499 9.803452 28 C 10.415791 11.274412 11.356402 10.634865 9.762463 29 C 9.484588 10.279728 10.246095 9.450768 8.620349 30 C 8.159936 9.012847 9.046616 8.269337 7.368943 31 C 11.775631 12.585904 12.607054 11.865934 11.047055 32 H 5.000522 5.241920 5.486745 5.394263 5.087049 33 H 4.300702 5.448997 6.348559 6.246555 5.236245 34 H 1.083690 2.129942 3.399044 3.891216 3.398469 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941960 4.849479 4.837432 3.896309 2.686479 37 H 7.271946 8.465396 9.144319 8.791263 7.676340 38 H 8.983155 10.074753 10.556855 10.065867 9.009091 39 H 11.048415 12.031749 12.345824 11.764374 10.798296 40 H 9.906743 10.604617 10.430606 9.569060 8.830644 41 H 7.503167 8.288333 8.207342 7.353808 6.492463 42 H 4.066162 5.018243 5.097703 4.181058 2.926680 43 H 4.459001 5.692811 6.155331 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403874 3.775225 2.420138 28 C 7.414016 6.329546 5.216930 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621182 5.691925 4.221625 32 H 6.597218 7.805805 9.842999 10.006234 11.351951 33 H 4.647361 5.272125 6.604443 7.213957 8.658950 34 H 3.873381 4.587924 6.222893 6.566136 7.934762 35 H 6.005547 7.060664 9.142117 8.880182 9.914703 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202789 4.841565 2.712819 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954511 6.191979 5.917819 4.623419 3.405013 41 H 4.477277 3.778330 4.072516 2.667565 2.149516 42 H 2.693495 3.888616 6.088766 5.900605 7.096775 43 H 2.770971 3.487051 5.207076 5.385763 6.700950 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487673 13.739088 13.958969 12.959260 11.629401 33 H 9.508112 10.859787 11.418595 10.730027 9.361356 34 H 8.930904 10.212540 10.597686 9.780846 8.437143 35 H 11.152637 12.179131 12.099190 10.973448 9.829102 36 H 6.252520 7.325334 7.314223 6.223269 4.923508 37 H 2.884885 4.218201 5.267034 5.308201 4.319901 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300902 9.451887 9.560787 8.541507 7.253610 43 H 7.710238 8.960915 9.317963 8.508389 7.182887 31 32 33 34 35 31 C 0.000000 32 H 15.319622 0.000000 33 H 12.837297 4.164441 0.000000 34 H 11.983957 5.223554 3.852232 0.000000 35 H 13.306177 6.127078 7.329619 4.260525 0.000000 36 H 8.631923 6.781922 5.425935 4.510732 5.821342 37 H 6.598479 10.681994 7.213089 6.970214 10.069047 38 H 4.576446 12.487343 9.237031 8.839095 11.425728 39 H 2.672267 14.623644 11.576037 11.020433 13.141306 40 H 2.674152 13.303228 11.360608 10.303531 11.100525 41 H 4.593662 10.882739 8.935301 7.895438 8.977403 42 H 10.884591 4.586778 3.829323 4.541469 6.136479 43 H 10.692799 5.131887 2.758352 4.519480 7.238478 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607795 2.211026 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547827 6.333920 4.960889 4.306018 0.000000 41 H 4.114857 4.805121 4.303109 4.959284 2.478255 42 H 2.668564 7.062681 8.474449 10.385486 8.879460 43 H 3.314976 6.034956 7.673021 9.783334 9.040136 41 42 43 41 H 0.000000 42 H 6.513370 0.000000 43 H 6.670126 1.782829 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): 0.3167425 0.0585090 0.0553884 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 2805.6455419892 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3125. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2845 1235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3125. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2507 1725. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 3 cycles NFock= 3 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 0.000000233 0.000000037 0.000000151 2 9 -0.000001526 -0.000000464 0.000000755 3 9 -0.000000582 -0.000000235 -0.000000497 4 8 -0.000000464 -0.000000149 -0.000000004 5 1 -0.000000622 -0.000000180 0.000000276 6 7 -0.000001478 -0.000000501 -0.000000724 7 7 -0.000001248 -0.000000416 -0.000000789 8 7 -0.000000960 -0.000000312 -0.000000731 9 7 0.000000465 0.000000275 0.000000178 10 7 0.000002545 0.000000825 0.000000472 11 6 -0.000001554 -0.000000504 -0.000000824 12 6 -0.000001137 -0.000000342 -0.000000579 13 6 -0.000000585 -0.000000212 -0.000000647 14 6 -0.000000385 -0.000000242 -0.000000392 15 6 -0.000000795 -0.000000156 0.000000011 16 6 -0.000001099 -0.000000379 0.000000254 17 6 -0.000001248 -0.000000350 0.000000445 18 6 -0.000001144 -0.000000137 0.000000455 19 6 -0.000001080 -0.000000958 -0.000000008 20 6 -0.000000901 0.000000055 -0.000000223 21 6 -0.000000062 0.000000040 -0.000000285 22 6 0.000000153 -0.000000093 0.000000155 23 6 0.000000652 0.000000285 0.000000386 24 6 0.000000805 0.000000109 0.000000259 25 6 0.000001177 0.000000382 0.000000242 26 6 0.000001469 0.000000495 0.000000387 27 6 0.000001825 0.000000504 0.000000436 28 6 0.000001888 0.000000598 0.000000344 29 6 0.000001610 0.000000566 0.000000195 30 6 0.000001252 0.000000373 0.000000177 31 6 0.000002211 0.000000785 0.000000602 32 1 -0.000001814 -0.000000596 -0.000000927 33 1 -0.000000968 -0.000000332 -0.000000516 34 1 -0.000001050 -0.000000348 0.000000399 35 1 -0.000001476 -0.000000503 0.000000512 36 1 -0.000000084 0.000000077 -0.000000222 37 1 0.000000833 0.000000297 0.000000398 38 1 0.000001398 0.000000473 0.000000480 39 1 0.000002023 0.000000664 0.000000592 40 1 0.000001646 0.000000551 0.000000203 41 1 0.000001018 0.000000334 0.000000097 42 1 -0.000000549 -0.000000166 -0.000000785 43 1 -0.000000393 -0.000000149 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002545 RMS 0.000000797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000059 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 25 106 DE= 3.46D-11 DEPred=-1.59D-12 R=-2.17D+01 Trust test=-2.17D+01 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00070 0.00278 0.00377 0.00514 0.00677 Eigenvalues --- 0.01147 0.01514 0.01565 0.01716 0.01799 Eigenvalues --- 0.01807 0.01847 0.01970 0.02074 0.02082 Eigenvalues --- 0.02112 0.02127 0.02139 0.02148 0.02181 Eigenvalues --- 0.02188 0.02191 0.02211 0.02219 0.02285 Eigenvalues --- 0.02411 0.02425 0.02485 0.02507 0.02511 Eigenvalues --- 0.02576 0.03839 0.04849 0.05001 0.05483 Eigenvalues --- 0.05587 0.06267 0.06672 0.07040 0.07370 Eigenvalues --- 0.07730 0.08528 0.09301 0.11302 0.12768 Eigenvalues --- 0.14874 0.15687 0.15735 0.15905 0.15997 Eigenvalues --- 0.16002 0.16004 0.16013 0.16059 0.16146 Eigenvalues --- 0.16221 0.16353 0.19023 0.21696 0.22075 Eigenvalues --- 0.22664 0.22993 0.23275 0.23711 0.23814 Eigenvalues --- 0.23892 0.24138 0.24267 0.24824 0.24962 Eigenvalues --- 0.25108 0.25286 0.25858 0.26258 0.26389 Eigenvalues --- 0.27680 0.28577 0.32039 0.33772 0.34260 Eigenvalues --- 0.34451 0.34578 0.34979 0.35240 0.35348 Eigenvalues --- 0.35364 0.35377 0.35452 0.35562 0.35835 Eigenvalues --- 0.35914 0.36047 0.36395 0.36548 0.39959 Eigenvalues --- 0.40340 0.40803 0.41309 0.42115 0.42553 Eigenvalues --- 0.43406 0.44279 0.44908 0.45746 0.45922 Eigenvalues --- 0.46687 0.46792 0.47040 0.48067 0.48810 Eigenvalues --- 0.49701 0.50501 0.51906 0.52245 0.52576 Eigenvalues --- 0.53581 0.54035 0.54547 0.55805 0.57289 Eigenvalues --- 0.60107 0.66480 1.26622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-4.60544572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.03107004D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53591 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52458 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92586 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95353 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00001 0.00001 1.93545 A26 1.84575 -0.00000 0.00000 -0.00001 -0.00001 1.84574 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 -0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 -0.00000 0.00000 0.00000 0.00000 2.23402 A52 1.99488 0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 -0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00001 0.00001 3.08080 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00001 0.00001 3.13745 D5 -2.86444 -0.00000 0.00000 0.00002 0.00002 -2.86442 D6 -0.76031 0.00000 0.00000 0.00002 0.00002 -0.76028 D7 1.31301 -0.00000 0.00000 0.00001 0.00001 1.31301 D8 0.00214 0.00000 0.00000 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D27 -3.08021 -0.00000 0.00000 -0.00001 -0.00001 -3.08022 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D30 1.14853 0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 -0.00000 -0.00000 -0.97059 D32 -3.01489 0.00000 0.00000 0.00001 0.00001 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 0.00000 0.00000 0.00001 0.00001 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 -0.00000 -0.00000 -3.07320 D38 1.16568 0.00000 0.00000 0.00001 0.00001 1.16569 D39 -0.04185 0.00000 0.00000 0.00002 0.00002 -0.04183 D40 -3.12761 -0.00000 0.00000 0.00001 0.00001 -3.12760 D41 2.00500 0.00000 0.00000 0.00002 0.00002 2.00501 D42 -1.08076 0.00000 0.00000 0.00001 0.00001 -1.08075 D43 -2.17957 0.00000 0.00000 0.00002 0.00002 -2.17955 D44 1.01785 0.00000 0.00000 0.00002 0.00002 1.01787 D45 0.10033 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0.00000 -0.00000 -0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00001 0.00001 -3.00505 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00001 -0.00001 3.05060 D69 3.06273 -0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08283 -0.00000 0.00000 0.00002 0.00002 0.08285 D72 -3.11797 0.00000 0.00000 0.00002 0.00002 -3.11795 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06588 D74 0.01649 0.00000 0.00000 0.00001 0.00001 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13205 D78 -0.00019 -0.00000 0.00000 -0.00001 -0.00001 -0.00020 D79 -3.09278 -0.00000 0.00000 -0.00010 -0.00010 -3.09288 D80 0.04962 -0.00000 0.00000 -0.00010 -0.00010 0.04952 D81 0.05911 -0.00000 0.00000 -0.00011 -0.00011 0.05900 D82 -3.08168 -0.00000 0.00000 -0.00010 -0.00010 -3.08178 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 0.00000 0.00000 -0.00001 -0.00001 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00001 0.00001 3.13672 D94 -0.00361 0.00000 0.00000 0.00001 0.00001 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000496 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-2.676110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200676 5.357078 7.722686 2 9 0 -0.350381 7.417634 1.470829 3 9 0 2.953044 10.149575 4.813942 4 8 0 2.730567 5.925532 5.047790 5 1 0 1.785918 5.732415 4.980428 6 7 0 5.157759 6.088642 1.631098 7 7 0 4.905902 8.150359 2.525076 8 7 0 4.746092 7.199333 3.470522 9 7 0 1.883106 7.727616 8.746275 10 7 0 -0.105921 9.147207 15.942134 11 6 0 5.151209 7.434055 1.443902 12 6 0 4.894573 5.980250 2.920151 13 6 0 4.414762 7.548969 4.827971 14 6 0 2.915091 7.316996 5.135233 15 6 0 2.014606 8.094465 4.123534 16 6 0 1.193849 7.391034 3.236730 17 6 0 0.433564 8.105327 2.323443 18 6 0 0.416586 9.500889 2.307464 19 6 0 1.256323 10.198328 3.160867 20 6 0 2.045555 9.486258 4.024519 21 6 0 2.563472 7.842085 6.471013 22 6 0 2.206585 7.121613 7.593475 23 6 0 1.769050 5.504589 9.340604 24 6 0 1.643049 6.851164 9.725540 25 6 0 1.270528 7.320971 11.068309 26 6 0 1.069340 6.427814 12.128614 27 6 0 0.715253 6.893327 13.384741 28 6 0 0.558071 8.269115 13.595873 29 6 0 0.758958 9.171619 12.542474 30 6 0 1.112290 8.695754 11.291229 31 6 0 0.191938 8.753372 14.890219 32 1 0 5.338766 7.900907 0.486235 33 1 0 4.803983 5.067584 3.491042 34 1 0 1.168691 6.308287 3.199162 35 1 0 -0.299833 9.996127 1.651475 36 1 0 2.577620 8.920119 6.596200 37 1 0 1.618307 4.621554 9.947183 38 1 0 1.190511 5.359516 11.987042 39 1 0 0.561220 6.197747 14.202165 40 1 0 0.636885 10.236155 12.709744 41 1 0 1.269075 9.385419 10.469582 42 1 0 4.668696 8.597158 4.970068 43 1 0 4.999668 6.932039 5.514413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059710 0.000000 3 F 5.656402 5.436223 0.000000 4 O 2.785497 4.951087 4.236356 0.000000 5 H 2.798729 4.440835 4.571783 0.966536 0.000000 6 N 6.810799 5.668467 5.610922 4.194241 4.765944 7 N 6.491211 5.410807 3.612399 4.005749 4.648603 8 N 5.287149 5.479093 3.704555 2.858790 3.632394 9 N 2.601545 7.616867 4.740664 4.200534 4.262848 10 N 9.340492 14.576346 11.584415 11.709465 11.636102 11 C 7.241727 5.501680 4.854189 4.595994 5.169891 12 C 5.541639 5.628157 4.973857 3.035253 3.737632 13 C 4.252757 5.830458 2.983281 2.349549 3.199051 14 C 3.323640 4.909307 2.850995 1.406366 1.951894 15 C 4.525683 3.617749 2.362372 2.463964 2.523063 16 C 5.027373 2.346010 3.632067 2.790902 2.478315 17 C 6.310895 1.347013 4.090148 4.177295 3.810399 18 C 7.048318 2.372372 3.624478 5.064294 4.818838 19 C 6.718609 3.629048 2.369366 4.898026 4.851356 20 C 5.545326 4.067069 1.373577 3.767638 3.882333 21 C 2.805988 5.802804 2.867431 2.393044 2.697618 22 C 1.769270 6.641724 4.177506 2.861062 2.989121 23 C 1.680987 8.371684 6.593057 4.419271 4.366156 24 C 2.560208 8.510870 6.059654 4.890893 4.877305 25 C 3.989391 9.733874 7.067458 6.350244 6.312799 26 C 4.673178 10.797394 8.420467 7.290406 7.217591 27 C 6.051893 11.972960 9.437661 8.631504 8.551405 28 C 6.758139 12.188807 9.294856 9.125889 9.064676 29 C 6.313448 11.264476 8.093245 8.402059 8.370622 30 C 5.006580 10.010657 6.888920 7.019507 7.004382 31 C 8.181892 13.496604 10.540609 10.550579 10.481932 32 H 8.287635 5.793908 5.429293 5.613608 6.125590 33 H 4.976729 6.014271 5.568004 2.731043 3.430596 34 H 4.736250 2.554479 4.532871 2.450180 1.971169 35 H 8.039461 2.585308 4.539378 6.106392 5.797545 36 H 3.755839 6.090983 2.197486 3.374687 3.660460 37 H 2.414236 9.140152 7.660985 5.190523 5.092226 38 H 4.382370 10.825938 8.803667 7.130593 7.041747 39 H 6.736334 12.822093 10.463102 9.411841 9.314336 40 H 7.149936 11.628928 8.228960 9.037174 9.019217 41 H 4.963955 9.352667 5.950290 6.595650 6.613802 42 H 4.915908 6.231139 2.319016 3.301510 4.064144 43 H 3.897605 6.723794 3.877096 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002208 6.929598 6.025723 0.000000 10 N 15.552071 14.357212 13.523215 7.599464 0.000000 11 C 1.358389 1.319926 2.080001 8.005706 15.516799 12 C 1.320104 2.205808 1.345778 6.787189 14.304076 13 C 3.592297 2.430270 1.440379 4.668437 12.104362 14 C 4.337901 3.386849 2.477432 3.777992 11.369490 15 C 4.484973 3.304208 2.947661 4.639138 12.053390 16 C 4.470667 3.855174 3.565086 5.562683 12.891890 17 C 5.183086 4.477107 4.553516 6.595196 13.669137 18 C 5.880445 4.693106 5.039294 6.837650 13.649261 19 C 5.869491 4.232946 4.611762 6.139549 12.896564 20 C 5.192117 3.494930 3.581876 5.041249 12.115006 21 C 5.764518 4.599177 3.765621 2.377566 9.926285 22 C 6.732489 5.833806 4.842920 1.341948 8.896675 23 C 8.441620 7.955586 6.796527 2.303928 7.769452 24 C 8.857462 8.011292 6.991091 1.335948 6.853959 25 C 10.280572 9.321516 8.355878 2.435663 5.383672 26 C 11.270672 10.484002 9.438023 3.713747 4.829004 27 C 12.590930 11.707860 10.706681 4.855439 3.506360 28 C 13.002594 11.894549 11.009391 5.056436 2.591693 29 C 12.161921 10.889829 10.103833 4.214259 3.508034 30 C 10.792636 9.567360 8.752556 2.829883 4.828951 31 C 14.407098 13.246955 12.392127 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955438 16.434193 33 H 2.151071 3.232179 2.132633 6.574555 13.992147 34 H 4.291822 4.220707 3.696674 5.770211 13.117448 35 H 6.712240 5.591933 6.049161 7.761930 14.317165 36 H 6.271094 4.752628 4.175312 2.554846 9.726225 37 H 9.156273 8.851464 7.640361 3.340646 7.706746 38 H 11.113787 10.541429 9.410536 4.073101 5.627619 39 H 13.385508 12.611240 11.562201 5.818473 3.488823 40 H 12.663988 11.238439 10.557987 4.853342 3.490833 41 H 10.203402 8.824231 8.115137 2.468832 5.647671 42 H 4.204826 2.496775 2.051474 4.772353 11.978554 43 H 3.976990 3.229432 2.076834 4.559697 11.819957 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317390 3.257580 1.548301 0.000000 15 C 4.177900 3.769914 2.560185 1.561688 0.000000 16 C 4.344742 3.973146 3.596007 2.563683 1.398170 17 C 4.845655 4.977209 4.736257 3.832181 2.395859 18 C 5.237767 5.729106 5.113546 4.359839 2.798179 19 C 5.075363 5.575571 4.446805 3.866745 2.434740 20 C 4.529482 4.650658 3.164137 2.587563 1.395654 21 C 5.668749 4.637788 2.492545 1.477722 2.423965 22 C 6.825370 5.510711 3.564645 2.565757 3.608848 23 C 8.804529 7.156630 5.616328 4.720526 5.829714 24 C 9.012907 7.592379 5.670583 4.786022 5.750333 25 C 10.377942 9.017965 6.991424 6.156784 7.027221 26 C 11.482040 9.981407 8.108528 7.287305 8.231194 27 C 12.749656 11.305223 9.345296 8.548284 9.428733 28 C 13.017859 11.747987 9.605665 8.834280 9.585260 29 C 12.061894 10.948846 8.689732 7.934466 8.579945 30 C 10.717957 9.578860 7.348139 6.561048 7.249246 31 C 14.392303 13.156272 10.978691 10.229295 10.939733 32 H 1.081783 3.132121 4.452899 5.275257 4.931273 33 H 3.148258 1.080315 2.845372 3.366174 4.164454 34 H 4.495413 3.750687 3.837875 2.795671 2.181850 35 H 6.026703 6.687201 6.189193 5.445186 3.883815 36 H 5.947934 5.246373 2.895130 2.195066 2.666977 37 H 9.627946 7.871413 6.526581 5.665855 6.792131 38 H 11.452014 9.813963 8.151184 7.331656 8.366231 39 H 13.615056 12.087559 10.225024 9.434123 10.358025 40 H 12.455926 11.492466 9.144161 8.431188 8.955889 41 H 10.017070 9.040648 6.715331 5.953404 6.518796 42 H 3.744260 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765347 1.092668 2.153470 3.492332 16 17 18 19 20 16 C 0.000000 17 C 1.386485 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385596 0.000000 20 C 2.394990 2.720137 2.366861 1.369608 0.000000 21 C 3.541172 4.669919 4.969496 4.268206 2.992804 22 C 4.481009 5.646639 6.066874 5.478794 4.284265 23 C 6.414577 7.601836 8.201502 7.777096 6.647624 24 C 6.526706 7.604395 7.972020 7.378889 6.293440 25 C 7.832267 8.819774 9.068278 8.414691 7.409731 26 C 8.944769 9.967930 10.311394 9.729965 8.716848 27 C 10.171474 11.131065 11.383964 10.758410 9.803405 28 C 10.415713 11.274308 11.356296 10.634791 9.762422 29 C 9.484539 10.279662 10.246027 9.450717 8.620318 30 C 8.159896 9.012795 9.046562 8.269297 7.368919 31 C 11.775550 12.585794 12.606941 11.865855 11.047011 32 H 5.000553 5.241958 5.486773 5.394269 5.087045 33 H 4.300716 5.449012 6.348567 6.246554 5.236239 34 H 1.083690 2.129941 3.399043 3.891216 3.398471 35 H 3.395678 2.136477 1.090339 2.177331 3.375225 36 H 3.941949 4.849465 4.837418 3.896300 2.686475 37 H 7.271888 8.465324 9.144252 8.791219 7.676317 38 H 8.983041 10.074601 10.556711 10.065774 9.009044 39 H 11.048300 12.031592 12.345671 11.764272 10.798243 40 H 9.906711 10.604576 10.430560 9.569023 8.830620 41 H 7.503158 8.288323 8.207329 7.353795 6.492452 42 H 4.066172 5.018253 5.097708 4.181058 2.926676 43 H 4.459011 5.692821 6.155336 5.497314 4.179786 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785439 2.420468 0.000000 24 C 3.524351 2.221805 1.406171 0.000000 25 C 4.803998 3.604222 2.555921 1.470550 0.000000 26 C 6.020053 4.726750 3.019096 2.506617 1.400876 27 C 7.219120 5.984559 4.403877 3.775226 2.420138 28 C 7.414016 6.329546 5.216934 4.262305 2.791981 29 C 6.471983 5.548940 4.971857 3.755162 2.420695 30 C 5.105797 4.165187 3.797342 2.477014 1.401699 31 C 8.794182 7.743637 6.621186 5.691926 4.221626 32 H 6.597218 7.805813 9.843020 10.006250 11.351968 33 H 4.647362 5.272141 6.604481 7.213989 8.658986 34 H 3.873365 4.587887 6.222834 6.566075 7.934694 35 H 6.005527 7.060618 9.142040 8.880097 9.914598 36 H 1.085371 2.089701 4.455490 3.866106 4.926005 37 H 4.832072 3.483721 1.081856 2.240736 2.943591 38 H 6.202801 4.841572 2.712819 2.746669 2.167436 39 H 8.153747 6.872812 5.057085 4.651610 3.403793 40 H 6.954501 6.191974 5.917823 4.623419 3.405013 41 H 4.477265 3.778324 4.072519 2.667565 2.149516 42 H 2.693499 3.888635 6.088802 5.900640 7.096811 43 H 2.770978 3.487083 5.207133 5.385817 6.701008 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487713 13.739124 13.958984 12.959253 11.629393 33 H 9.508177 10.859850 11.418634 10.730039 9.361364 34 H 8.930804 10.212438 10.597608 9.780798 8.437104 35 H 11.152486 12.178970 12.099059 10.973364 9.829035 36 H 6.252527 7.325339 7.314220 6.223260 4.923498 37 H 2.884888 4.218206 5.267043 5.308211 4.319909 38 H 1.084429 2.128852 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084490 2.147332 41 H 3.397014 3.874970 3.394902 2.145416 1.084123 42 H 8.300975 9.451955 9.560824 8.541509 7.253607 43 H 7.710342 8.961014 9.318023 8.508406 7.182896 31 32 33 34 35 31 C 0.000000 32 H 15.319637 0.000000 33 H 12.837337 4.164441 0.000000 34 H 11.983876 5.223594 3.852257 0.000000 35 H 13.306037 6.127114 7.329630 4.260523 0.000000 36 H 8.631920 6.781916 5.425931 4.510722 5.821326 37 H 6.598489 10.682018 7.213129 6.970151 10.068966 38 H 4.576445 12.487403 9.237122 8.838974 11.425552 39 H 2.672267 14.623695 11.576117 11.020314 13.141117 40 H 2.674153 13.303204 11.360603 10.303501 11.100467 41 H 4.593662 10.882710 8.935284 7.895430 8.977386 42 H 10.884629 4.586777 3.829323 4.541484 6.136485 43 H 10.692860 5.131888 2.758354 4.519496 7.238484 36 37 38 39 40 36 H 0.000000 37 H 5.534170 0.000000 38 H 6.607810 2.211022 0.000000 39 H 8.326338 4.659044 2.450594 0.000000 40 H 6.547811 6.333931 4.960889 4.306018 0.000000 41 H 4.114837 4.805130 4.303109 4.959283 2.478254 42 H 2.668558 7.062717 8.474551 10.385574 8.879436 43 H 3.314973 6.035014 7.673163 9.783458 9.040125 41 42 43 41 H 0.000000 42 H 6.513327 0.000000 43 H 6.670090 1.782829 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): 0.3167403 0.0585092 0.0553887 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 2805.6462361641 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000106 -0.000061 0.000036 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2664 625. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1951 1834. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000241 0.000000184 0.000000210 2 9 -0.000001557 -0.000000491 0.000000657 3 9 -0.000000572 -0.000000164 -0.000000486 4 8 -0.000000333 -0.000000044 0.000000008 5 1 -0.000000690 -0.000000181 0.000000299 6 7 -0.000001703 -0.000000468 -0.000000841 7 7 -0.000000991 -0.000000411 -0.000000724 8 7 -0.000001243 -0.000000294 -0.000000817 9 7 0.000000565 0.000000125 0.000000086 10 7 0.000002579 0.000000783 0.000000391 11 6 -0.000001597 -0.000000577 -0.000000783 12 6 -0.000000713 -0.000000286 -0.000000433 13 6 -0.000000612 -0.000000208 -0.000000570 14 6 -0.000000780 -0.000000165 -0.000000141 15 6 -0.000000667 -0.000000455 0.000000141 16 6 -0.000001030 -0.000000360 0.000000290 17 6 -0.000001269 -0.000000312 0.000000523 18 6 -0.000001398 -0.000000773 0.000000127 19 6 -0.000001088 0.000000150 -0.000000042 20 6 -0.000000721 -0.000000413 0.000000051 21 6 -0.000000158 -0.000000104 -0.000000043 22 6 0.000000224 0.000000104 -0.000000094 23 6 0.000000646 0.000000071 0.000000227 24 6 0.000000730 0.000000450 0.000000159 25 6 0.000001214 0.000000432 0.000000236 26 6 0.000001442 0.000000506 0.000000486 27 6 0.000001827 0.000000755 0.000000420 28 6 0.000001909 0.000000556 0.000000317 29 6 0.000001563 0.000000392 0.000000344 30 6 0.000001228 0.000000394 0.000000176 31 6 0.000002215 0.000000801 0.000000551 32 1 -0.000001800 -0.000000605 -0.000000945 33 1 -0.000000967 -0.000000359 -0.000000545 34 1 -0.000001070 -0.000000336 0.000000337 35 1 -0.000001504 -0.000000410 0.000000447 36 1 -0.000000070 -0.000000119 -0.000000200 37 1 0.000000859 0.000000273 0.000000471 38 1 0.000001474 0.000000406 0.000000427 39 1 0.000002060 0.000000662 0.000000596 40 1 0.000001626 0.000000547 0.000000196 41 1 0.000001004 0.000000327 0.000000068 42 1 -0.000000536 -0.000000188 -0.000000785 43 1 -0.000000340 -0.000000194 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 RMS 0.000000800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000064 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 25 107 DE= 1.82D-12 DEPred=-2.68D-11 R=-6.80D-02 Trust test=-6.80D-02 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00070 0.00239 0.00380 0.00520 0.00686 Eigenvalues --- 0.01147 0.01503 0.01563 0.01717 0.01798 Eigenvalues --- 0.01801 0.01849 0.01960 0.02074 0.02082 Eigenvalues --- 0.02104 0.02125 0.02139 0.02146 0.02182 Eigenvalues --- 0.02186 0.02191 0.02211 0.02219 0.02279 Eigenvalues --- 0.02407 0.02429 0.02486 0.02506 0.02514 Eigenvalues --- 0.02555 0.03832 0.04834 0.04997 0.05508 Eigenvalues --- 0.05745 0.06256 0.06676 0.07125 0.07390 Eigenvalues --- 0.07745 0.08530 0.09317 0.11267 0.12802 Eigenvalues --- 0.15112 0.15701 0.15734 0.15916 0.15997 Eigenvalues --- 0.16002 0.16004 0.16013 0.16058 0.16150 Eigenvalues --- 0.16225 0.16398 0.19175 0.21733 0.22075 Eigenvalues --- 0.22705 0.22988 0.23274 0.23700 0.23838 Eigenvalues --- 0.23895 0.24132 0.24297 0.24820 0.24969 Eigenvalues --- 0.25108 0.25309 0.25864 0.26252 0.26414 Eigenvalues --- 0.27688 0.28600 0.32030 0.33740 0.34266 Eigenvalues --- 0.34426 0.34583 0.34982 0.35241 0.35355 Eigenvalues --- 0.35364 0.35377 0.35452 0.35560 0.35840 Eigenvalues --- 0.35917 0.36049 0.36363 0.36567 0.40036 Eigenvalues --- 0.40352 0.40857 0.41433 0.42127 0.42553 Eigenvalues --- 0.43391 0.44216 0.44910 0.45729 0.45944 Eigenvalues --- 0.46693 0.46781 0.47046 0.48046 0.48950 Eigenvalues --- 0.49719 0.50704 0.51890 0.52237 0.52585 Eigenvalues --- 0.53622 0.54009 0.54535 0.55836 0.57283 Eigenvalues --- 0.60132 0.66627 1.26645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-4.89420901D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50407 0.49593 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 0.00000 3.34344 R2 3.17660 -0.00000 -0.00000 0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 -0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 -0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 -0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 -0.00000 0.00000 -0.00000 2.72192 R13 2.53591 -0.00000 0.00000 -0.00000 0.00000 2.53592 R14 2.52458 -0.00000 -0.00000 0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92586 0.00000 0.00000 -0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 -0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 -0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 -0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 -0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.07048 D59 3.13790 -0.00000 -0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 0.00000 -0.05413 D61 0.05299 0.00000 -0.00000 0.00000 0.00000 0.05299 D62 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08536 0.00000 -0.00000 0.00000 -0.00000 0.08536 D65 0.08471 -0.00000 -0.00000 0.00000 -0.00000 0.08471 D66 -3.00505 -0.00000 -0.00000 0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 -0.00000 0.00000 -0.03660 D68 3.05060 0.00000 0.00000 -0.00000 0.00000 3.05060 D69 3.06274 -0.00000 -0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 -0.00000 -0.00000 -0.00000 -0.04073 D71 0.08285 0.00000 -0.00001 0.00000 -0.00001 0.08284 D72 -3.11795 -0.00000 -0.00001 0.00000 -0.00001 -3.11796 D73 -3.06588 0.00000 -0.00000 0.00000 -0.00000 -3.06589 D74 0.01650 -0.00000 -0.00000 0.00000 -0.00000 0.01650 D75 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 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-0.00361 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 -0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.014176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200648 5.357079 7.722682 2 9 0 -0.350354 7.417658 1.470789 3 9 0 2.953044 10.149576 4.813947 4 8 0 2.730538 5.925534 5.047787 5 1 0 1.785888 5.732425 4.980423 6 7 0 5.157762 6.088629 1.631113 7 7 0 4.905907 8.150347 2.525090 8 7 0 4.746087 7.199321 3.470535 9 7 0 1.883092 7.727618 8.746274 10 7 0 -0.105891 9.147199 15.942149 11 6 0 5.151216 7.434041 1.443917 12 6 0 4.894569 5.980237 2.920166 13 6 0 4.414749 7.548958 4.827981 14 6 0 2.915073 7.316996 5.135232 15 6 0 2.014603 8.094473 4.123525 16 6 0 1.193854 7.391047 3.236709 17 6 0 0.433584 8.105347 2.323415 18 6 0 0.416612 9.500908 2.307439 19 6 0 1.256342 10.198342 3.160853 20 6 0 2.045560 9.486266 4.024513 21 6 0 2.563452 7.842087 6.471011 22 6 0 2.206564 7.121615 7.593472 23 6 0 1.769030 5.504590 9.340601 24 6 0 1.643037 6.851166 9.725540 25 6 0 1.270526 7.320972 11.068311 26 6 0 1.069404 6.427817 12.128630 27 6 0 0.715325 6.893328 13.384761 28 6 0 0.558085 8.269111 13.595882 29 6 0 0.758908 9.171612 12.542468 30 6 0 1.112232 8.695749 11.291220 31 6 0 0.191961 8.753366 14.890230 32 1 0 5.338780 7.900893 0.486251 33 1 0 4.803973 5.067572 3.491055 34 1 0 1.168693 6.308301 3.199138 35 1 0 -0.299796 9.996151 1.651441 36 1 0 2.577604 8.920121 6.596199 37 1 0 1.618281 4.621556 9.947180 38 1 0 1.190625 5.359523 11.987068 39 1 0 0.561344 6.197749 14.202197 40 1 0 0.636789 10.236145 12.709730 41 1 0 1.268967 9.385412 10.469562 42 1 0 4.668690 8.597144 4.970084 43 1 0 4.999645 6.932021 5.514427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059728 0.000000 3 F 5.656400 5.436223 0.000000 4 O 2.785496 4.951085 4.236357 0.000000 5 H 2.798731 4.440841 4.571782 0.966537 0.000000 6 N 6.810792 5.668453 5.610928 4.194243 4.765951 7 N 6.491203 5.410792 3.612403 4.005748 4.648604 8 N 5.287141 5.479085 3.704560 2.858792 3.632399 9 N 2.601545 7.616892 4.740662 4.200533 4.262849 10 N 9.340491 14.576396 11.584417 11.709465 11.636105 11 C 7.241720 5.501661 4.854194 4.595993 5.169894 12 C 5.541633 5.628152 4.973863 3.035258 3.737642 13 C 4.252748 5.830454 2.983286 2.349549 3.199053 14 C 3.323638 4.909307 2.850996 1.406366 1.951894 15 C 4.525689 3.617749 2.362372 2.463963 2.523064 16 C 5.027386 2.346010 3.632067 2.790901 2.478320 17 C 6.310909 1.347013 4.090148 4.177294 3.810403 18 C 7.048330 2.372372 3.624478 5.064293 4.818841 19 C 6.718617 3.629048 2.369366 4.898026 4.851357 20 C 5.545330 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802812 2.867429 2.393043 2.697616 22 C 1.769270 6.641741 4.177504 2.861061 2.989121 23 C 1.680987 8.371712 6.593055 4.419270 4.366159 24 C 2.560208 8.510901 6.059651 4.890892 4.877307 25 C 3.989391 9.733912 7.067456 6.350244 6.312802 26 C 4.673176 10.797457 8.420462 7.290405 7.217603 27 C 6.051891 11.973025 9.437658 8.631503 8.551415 28 C 6.758137 12.188852 9.294856 9.125888 9.064679 29 C 6.313447 11.264497 8.093249 8.402059 8.370617 30 C 5.006579 10.010671 6.888923 7.019506 7.004375 31 C 8.181891 13.496652 10.540610 10.550578 10.481936 32 H 8.287628 5.793883 5.429297 5.613606 6.125591 33 H 4.976724 6.014273 5.568011 2.731052 3.430610 34 H 4.736265 2.554480 4.532870 2.450179 1.971177 35 H 8.039476 2.585308 4.539378 6.106391 5.797547 36 H 3.755838 6.090990 2.197484 3.374687 3.660457 37 H 2.414237 9.140181 7.660984 5.190523 5.092229 38 H 4.382367 10.826017 8.803658 7.130590 7.041766 39 H 6.736332 12.822173 10.463097 9.411840 9.314352 40 H 7.149936 11.628934 8.228968 9.037174 9.019208 41 H 4.963955 9.352656 5.950297 6.595650 6.613787 42 H 4.915898 6.231136 2.319023 3.301510 4.064145 43 H 3.897590 6.723790 3.877101 2.525789 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002204 6.929592 6.025717 0.000000 10 N 15.552062 14.357203 13.523205 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005701 15.516791 12 C 1.320105 2.205808 1.345778 6.787185 14.304065 13 C 3.592297 2.430270 1.440379 4.668429 12.104349 14 C 4.337901 3.386847 2.477433 3.777992 11.369491 15 C 4.484972 3.304202 2.947660 4.639147 12.053406 16 C 4.470659 3.855162 3.565080 5.562701 12.891920 17 C 5.183077 4.477094 4.553510 6.595217 13.669177 18 C 5.880440 4.693097 5.039292 6.837670 13.649302 19 C 5.869491 4.232943 4.611762 6.139562 12.896592 20 C 5.192119 3.494929 3.581879 5.041257 12.115022 21 C 5.764518 4.599175 3.765620 2.377565 9.926287 22 C 6.732485 5.833801 4.842915 1.341949 8.896676 23 C 8.441611 7.955577 6.796517 2.303928 7.769450 24 C 8.857454 8.011283 6.991081 1.335947 6.853958 25 C 10.280563 9.321506 8.355867 2.435663 5.383672 26 C 11.270652 10.483980 9.437999 3.713745 4.829004 27 C 12.590910 11.707840 10.706659 4.855438 3.506360 28 C 13.002585 11.894540 11.009380 5.056437 2.591693 29 C 12.161923 10.889832 10.103836 4.214261 3.508034 30 C 10.792639 9.567364 8.752560 2.829886 4.828951 31 C 14.407088 13.246947 12.392117 6.454477 1.162047 32 H 2.151227 2.099160 3.122409 8.955433 16.434186 33 H 2.151071 3.232179 2.132633 6.574551 13.992136 34 H 4.291809 4.220692 3.696664 5.770230 13.117478 35 H 6.712234 5.591923 6.049157 7.761952 14.317215 36 H 6.271095 4.752628 4.175313 2.554846 9.726227 37 H 9.156265 8.851455 7.640351 3.340646 7.706741 38 H 11.113756 10.541396 9.410499 4.073098 5.627620 39 H 13.385482 12.611213 11.562170 5.818471 3.488823 40 H 12.663997 11.238452 10.557999 4.853345 3.490833 41 H 10.203416 8.824248 8.115155 2.468836 5.647671 42 H 4.204827 2.496776 2.051474 4.772342 11.978539 43 H 3.976989 3.229433 2.076833 4.559683 11.819936 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317388 3.257583 1.548301 0.000000 15 C 4.177895 3.769916 2.560185 1.561687 0.000000 16 C 4.344729 3.973144 3.596004 2.563682 1.398170 17 C 4.845640 4.977207 4.736254 3.832180 2.395859 18 C 5.237756 5.729107 5.113546 4.359839 2.798179 19 C 5.075360 5.575575 4.446806 3.866745 2.434741 20 C 4.529481 4.650663 3.164140 2.587563 1.395654 21 C 5.668747 4.637789 2.492543 1.477722 2.423968 22 C 6.825365 5.510709 3.564638 2.565756 3.608855 23 C 8.804520 7.156621 5.616315 4.720525 5.829723 24 C 9.012898 7.592371 5.670571 4.786021 5.750343 25 C 10.377933 9.017956 6.991411 6.156783 7.027233 26 C 11.482020 9.981385 8.108500 7.287301 8.231212 27 C 12.749637 11.305201 9.345270 8.548281 9.428752 28 C 13.017851 11.747976 9.605652 8.834281 9.585274 29 C 12.061897 10.948848 8.689734 7.934469 8.579953 30 C 10.717960 9.578864 7.348143 6.561051 7.249252 31 C 14.392296 13.156261 10.978679 10.229296 10.939749 32 H 1.081783 3.132121 4.452899 5.275255 4.931266 33 H 3.148258 1.080315 2.845372 3.366180 4.164461 34 H 4.495396 3.750681 3.837870 2.795670 2.181849 35 H 6.026692 6.687201 6.189192 5.445187 3.883816 36 H 5.947934 5.246376 2.895131 2.195067 2.666979 37 H 9.627937 7.871404 6.526569 5.665854 6.792141 38 H 11.451984 9.813929 8.151142 7.331649 8.366253 39 H 13.615030 12.087530 10.224990 9.434120 10.358048 40 H 12.455937 11.492476 9.144173 8.431193 8.955894 41 H 10.017084 9.040663 6.715351 5.953410 6.518794 42 H 3.744261 3.331875 1.087830 2.177436 2.830816 43 H 4.104150 2.765344 1.092668 2.153470 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385596 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541178 4.669925 4.969501 4.268210 2.992806 22 C 4.481022 5.646653 6.066887 5.478803 4.284269 23 C 6.414596 7.601859 8.201522 7.777109 6.647631 24 C 6.526727 7.604420 7.972044 7.378904 6.293448 25 C 7.832291 8.819804 9.068307 8.414710 7.409742 26 C 8.944807 9.967980 10.311442 9.729996 8.716864 27 C 10.171513 11.131116 11.384014 10.758443 9.803423 28 C 10.415741 11.274344 11.356333 10.634816 9.762436 29 C 9.484552 10.279679 10.246044 9.450730 8.620327 30 C 8.159905 9.012806 9.046574 8.269305 7.368925 31 C 11.775579 12.585832 12.606980 11.865882 11.047026 32 H 5.000537 5.241939 5.486758 5.394263 5.087042 33 H 4.300720 5.449015 6.348572 6.246561 5.236246 34 H 1.083690 2.129941 3.399043 3.891216 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941954 4.849471 4.837423 3.896303 2.686477 37 H 7.271907 8.465347 9.144273 8.791232 7.676324 38 H 8.983088 10.074664 10.556770 10.065811 9.009062 39 H 11.048346 12.031655 12.345732 11.764312 10.798264 40 H 9.906716 10.604581 10.430566 9.569029 8.830625 41 H 7.503152 8.288314 8.207320 7.353790 6.492451 42 H 4.066171 5.018252 5.097710 4.181061 2.926679 43 H 4.459008 5.692818 6.155336 5.497316 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420468 0.000000 24 C 3.524351 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726748 3.019095 2.506616 1.400876 27 C 7.219118 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105800 4.165189 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221626 32 H 6.597215 7.805808 9.843012 10.006243 11.351960 33 H 4.647365 5.272140 6.604472 7.213981 8.658976 34 H 3.873371 4.587901 6.222855 6.566097 7.934719 35 H 6.005534 7.060633 9.142064 8.880124 9.914633 36 H 1.085371 2.089700 4.455489 3.866105 4.926005 37 H 4.832072 3.483721 1.081856 2.240735 2.943588 38 H 6.202795 4.841568 2.712818 2.746668 2.167436 39 H 8.153743 6.872810 5.057083 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477271 3.778328 4.072517 2.667565 2.149516 42 H 2.693497 3.888627 6.088788 5.900626 7.096796 43 H 2.770976 3.487073 5.207114 5.385798 6.700988 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487695 13.739107 13.958977 12.959256 11.629396 33 H 9.508153 10.859827 11.418623 10.730041 9.361367 34 H 8.930845 10.212479 10.597637 9.780813 8.437114 35 H 11.152543 12.179030 12.099103 10.973385 9.829049 36 H 6.252523 7.325336 7.314222 6.223265 4.923503 37 H 2.884886 4.218203 5.267038 5.308206 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300942 9.451925 9.560809 8.541511 7.253612 43 H 7.710298 8.960973 9.318003 8.508406 7.182900 31 32 33 34 35 31 C 0.000000 32 H 15.319630 0.000000 33 H 12.837326 4.164441 0.000000 34 H 11.983906 5.223575 3.852258 0.000000 35 H 13.306084 6.127097 7.329634 4.260524 0.000000 36 H 8.631921 6.781915 5.425935 4.510727 5.821332 37 H 6.598484 10.682009 7.213121 6.970173 10.068991 38 H 4.576446 12.487375 9.237086 8.839026 11.425623 39 H 2.672267 14.623671 11.576086 11.020364 13.141191 40 H 2.674152 13.303215 11.360613 10.303506 11.100474 41 H 4.593662 10.882723 8.935299 7.895425 8.977376 42 H 10.884614 4.586779 3.829322 4.541480 6.136487 43 H 10.692839 5.131888 2.758349 4.519490 7.238483 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607801 2.211024 0.000000 39 H 8.326333 4.659042 2.450595 0.000000 40 H 6.547820 6.333925 4.960889 4.306018 0.000000 41 H 4.114848 4.805125 4.303109 4.959284 2.478254 42 H 2.668559 7.062704 8.474503 10.385534 8.879452 43 H 3.314974 6.034995 7.673100 9.783405 9.040140 41 42 43 41 H 0.000000 42 H 6.513352 0.000000 43 H 6.670116 1.782829 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): 0.3167411 0.0585091 0.0553886 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 2805.6460165891 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000053 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1697 178. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3031. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2550 1764. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000218 0.000000099 0.000000201 2 9 -0.000001531 -0.000000496 0.000000709 3 9 -0.000000565 -0.000000173 -0.000000422 4 8 -0.000000567 -0.000000176 -0.000000021 5 1 -0.000000511 -0.000000173 0.000000275 6 7 -0.000001488 -0.000000487 -0.000000684 7 7 -0.000001237 -0.000000393 -0.000000841 8 7 -0.000000953 -0.000000328 -0.000000686 9 7 0.000000531 0.000000129 0.000000009 10 7 0.000002540 0.000000837 0.000000513 11 6 -0.000001531 -0.000000506 -0.000000820 12 6 -0.000001142 -0.000000398 -0.000000645 13 6 -0.000000588 -0.000000182 -0.000000618 14 6 -0.000000533 -0.000000145 -0.000000093 15 6 -0.000000774 -0.000000290 -0.000000001 16 6 -0.000001007 -0.000000316 0.000000306 17 6 -0.000001304 -0.000000450 0.000000438 18 6 -0.000001339 -0.000000500 0.000000271 19 6 -0.000001022 -0.000000106 0.000000034 20 6 -0.000000799 -0.000000390 -0.000000135 21 6 -0.000000154 -0.000000065 -0.000000081 22 6 0.000000216 0.000000124 -0.000000033 23 6 0.000000690 0.000000186 0.000000269 24 6 0.000000797 0.000000325 0.000000203 25 6 0.000001156 0.000000388 0.000000295 26 6 0.000001454 0.000000462 0.000000431 27 6 0.000001805 0.000000652 0.000000493 28 6 0.000001878 0.000000624 0.000000418 29 6 0.000001588 0.000000489 0.000000289 30 6 0.000001234 0.000000420 0.000000208 31 6 0.000002278 0.000000693 0.000000350 32 1 -0.000001804 -0.000000595 -0.000000917 33 1 -0.000000970 -0.000000313 -0.000000512 34 1 -0.000001048 -0.000000327 0.000000398 35 1 -0.000001475 -0.000000461 0.000000458 36 1 -0.000000082 -0.000000077 -0.000000248 37 1 0.000000844 0.000000267 0.000000437 38 1 0.000001428 0.000000463 0.000000473 39 1 0.000002051 0.000000670 0.000000567 40 1 0.000001644 0.000000523 0.000000182 41 1 0.000001010 0.000000324 0.000000083 42 1 -0.000000540 -0.000000196 -0.000000804 43 1 -0.000000396 -0.000000132 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002540 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000023 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 25 108 DE= 1.18D-11 DEPred=-2.01D-11 R=-5.87D-01 Trust test=-5.87D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00069 0.00260 0.00369 0.00518 0.00668 Eigenvalues --- 0.01145 0.01504 0.01561 0.01718 0.01791 Eigenvalues --- 0.01800 0.01849 0.01962 0.02074 0.02082 Eigenvalues --- 0.02109 0.02125 0.02139 0.02147 0.02181 Eigenvalues --- 0.02187 0.02191 0.02211 0.02219 0.02278 Eigenvalues --- 0.02409 0.02429 0.02484 0.02507 0.02512 Eigenvalues --- 0.02563 0.03854 0.04859 0.05003 0.05506 Eigenvalues --- 0.05746 0.06226 0.06672 0.07050 0.07358 Eigenvalues --- 0.07747 0.08534 0.09311 0.11325 0.12788 Eigenvalues --- 0.15017 0.15703 0.15736 0.15895 0.15997 Eigenvalues --- 0.16002 0.16004 0.16013 0.16060 0.16142 Eigenvalues --- 0.16221 0.16371 0.19091 0.21643 0.22075 Eigenvalues --- 0.22708 0.22989 0.23290 0.23710 0.23834 Eigenvalues --- 0.23867 0.24135 0.24287 0.24823 0.24970 Eigenvalues --- 0.25106 0.25314 0.25864 0.26291 0.26403 Eigenvalues --- 0.27679 0.28608 0.32097 0.33837 0.34278 Eigenvalues --- 0.34481 0.34590 0.34983 0.35237 0.35353 Eigenvalues --- 0.35363 0.35378 0.35452 0.35562 0.35840 Eigenvalues --- 0.35919 0.36061 0.36410 0.36634 0.39982 Eigenvalues --- 0.40408 0.40859 0.41463 0.42132 0.42557 Eigenvalues --- 0.43361 0.44207 0.44919 0.45739 0.45965 Eigenvalues --- 0.46697 0.46778 0.47049 0.48081 0.48913 Eigenvalues --- 0.49743 0.50686 0.51889 0.52221 0.52614 Eigenvalues --- 0.53611 0.53993 0.54546 0.55830 0.57275 Eigenvalues --- 0.60163 0.66849 1.26639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.63453988D-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= 6.88576584D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 -0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 -0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93545 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 -0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08144 -0.00000 0.00000 0.00000 0.00000 2.08144 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08080 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 0.00000 0.00000 -0.00000 -0.00000 -2.86443 D6 -0.76029 -0.00000 0.00000 -0.00000 -0.00000 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10572 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31345 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 -0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00911 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16569 -0.00000 0.00000 -0.00000 -0.00000 1.16569 D39 -0.04184 -0.00000 0.00000 -0.00000 -0.00000 -0.04184 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12760 D41 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00000 -0.00000 -2.17956 D44 1.01786 -0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.10031 0.00000 0.00000 0.00001 0.00001 0.10032 D46 -3.03404 -0.00000 0.00000 0.00000 0.00000 -3.03404 D47 -1.94737 0.00000 0.00000 0.00001 0.00001 -1.94737 D48 1.20146 -0.00000 0.00000 0.00000 0.00000 1.20146 D49 2.23808 0.00000 0.00000 0.00001 0.00001 2.23809 D50 -0.89627 0.00000 0.00000 0.00000 0.00000 -0.89627 D51 -3.10973 0.00000 0.00000 0.00000 0.00000 -3.10972 D52 -0.02717 0.00000 0.00000 0.00000 0.00000 -0.02717 D53 -0.02177 0.00000 0.00000 -0.00000 -0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 -0.00000 -0.00000 3.06078 D55 0.05296 -0.00000 0.00000 -0.00000 -0.00000 0.05296 D56 -3.12592 -0.00000 0.00000 -0.00000 -0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 -0.00000 0.00000 -0.00000 -0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 0.00000 0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 D63 -3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 0.00000 0.00000 -0.00000 -0.00000 0.08536 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05060 0.00000 0.00000 0.00000 0.00000 3.05060 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06273 D70 -0.04073 -0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 -0.00000 -0.00000 0.08284 D72 -3.11796 -0.00000 0.00000 -0.00000 -0.00000 -3.11796 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 -0.00000 0.00000 -0.00000 -0.00000 0.01650 D75 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13205 D78 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D79 -3.09282 0.00000 0.00000 -0.00000 -0.00000 -3.09283 D80 0.04958 -0.00000 0.00000 -0.00000 -0.00000 0.04957 D81 0.05906 -0.00000 0.00000 -0.00000 -0.00000 0.05906 D82 -3.08173 -0.00000 0.00000 -0.00000 -0.00000 -3.08173 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.286819D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200644 5.357081 7.722681 2 9 0 -0.350338 7.417656 1.470766 3 9 0 2.953031 10.149578 4.813950 4 8 0 2.730528 5.925536 5.047787 5 1 0 1.785878 5.732427 4.980421 6 7 0 5.157764 6.088628 1.631122 7 7 0 4.905910 8.150347 2.525098 8 7 0 4.746084 7.199321 3.470542 9 7 0 1.883084 7.727618 8.746275 10 7 0 -0.105876 9.147195 15.942156 11 6 0 5.151223 7.434041 1.443926 12 6 0 4.894565 5.980237 2.920173 13 6 0 4.414740 7.548959 4.827987 14 6 0 2.915063 7.316998 5.135232 15 6 0 2.014599 8.094474 4.123520 16 6 0 1.193857 7.391047 3.236697 17 6 0 0.433592 8.105346 2.323397 18 6 0 0.416619 9.500907 2.307421 19 6 0 1.256342 10.198342 3.160843 20 6 0 2.045554 9.486266 4.024508 21 6 0 2.563439 7.842088 6.471010 22 6 0 2.206555 7.121616 7.593472 23 6 0 1.769030 5.504591 9.340602 24 6 0 1.643035 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068314 26 6 0 1.069408 6.427816 12.128633 27 6 0 0.715333 6.893326 13.384765 28 6 0 0.558093 8.269109 13.595887 29 6 0 0.758912 9.171611 12.542473 30 6 0 1.112233 8.695749 11.291224 31 6 0 0.191973 8.753363 14.890237 32 1 0 5.338792 7.900892 0.486261 33 1 0 4.803965 5.067572 3.491062 34 1 0 1.168698 6.308301 3.199126 35 1 0 -0.299784 9.996149 1.651417 36 1 0 2.577588 8.920122 6.596197 37 1 0 1.618285 4.621557 9.947182 38 1 0 1.190629 5.359522 11.987069 39 1 0 0.561355 6.197747 14.202201 40 1 0 0.636794 10.236143 12.709735 41 1 0 1.268965 9.385412 10.469565 42 1 0 4.668681 8.597146 4.970089 43 1 0 4.999634 6.932023 5.514435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059740 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440845 4.571781 0.966537 0.000000 6 N 6.810788 5.668441 5.610932 4.194243 4.765952 7 N 6.491200 5.410785 3.612410 4.005749 4.648607 8 N 5.287136 5.479078 3.704564 2.858792 3.632400 9 N 2.601545 7.616908 4.740660 4.200533 4.262850 10 N 9.340491 14.576426 11.584414 11.709465 11.636108 11 C 7.241716 5.501651 4.854199 4.595994 5.169897 12 C 5.541627 5.628141 4.973867 3.035257 3.737642 13 C 4.252742 5.830450 2.983289 2.349550 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525693 3.617749 2.362372 2.463963 2.523065 16 C 5.027394 2.346010 3.632067 2.790900 2.478323 17 C 6.310919 1.347013 4.090148 4.177294 3.810406 18 C 7.048339 2.372372 3.624479 5.064292 4.818842 19 C 6.718623 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641752 4.177502 2.861061 2.989122 23 C 1.680987 8.371730 6.593053 4.419269 4.366162 24 C 2.560208 8.510920 6.059649 4.890892 4.877309 25 C 3.989391 9.733934 7.067454 6.350243 6.312804 26 C 4.673176 10.797481 8.420460 7.290404 7.217605 27 C 6.051891 11.973051 9.437655 8.631503 8.551418 28 C 6.758137 12.188879 9.294854 9.125888 9.064682 29 C 6.313447 11.264523 8.093247 8.402059 8.370619 30 C 5.006579 10.010696 6.888921 7.019506 7.004377 31 C 8.181891 13.496681 10.540608 10.550578 10.481938 32 H 8.287625 5.793874 5.429303 5.613607 6.125595 33 H 4.976716 6.014261 5.568013 2.731050 3.430608 34 H 4.736274 2.554480 4.532870 2.450178 1.971181 35 H 8.039487 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414236 9.140201 7.660981 5.190522 5.092232 38 H 4.382367 10.826040 8.803655 7.130590 7.041768 39 H 6.736332 12.822200 10.463095 9.411839 9.314355 40 H 7.149936 11.628961 8.228965 9.037174 9.019210 41 H 4.963955 9.352679 5.950295 6.595650 6.613789 42 H 4.915892 6.231133 2.319026 3.301511 4.064145 43 H 3.897581 6.723786 3.877103 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929590 6.025713 0.000000 10 N 15.552056 14.357199 13.523198 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516786 12 C 1.320105 2.205808 1.345778 6.787180 14.304058 13 C 3.592297 2.430270 1.440379 4.668424 12.104342 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484970 3.304203 2.947658 4.639153 12.053414 16 C 4.470652 3.855158 3.565074 5.562711 12.891937 17 C 5.183068 4.477090 4.553505 6.595230 13.669201 18 C 5.880433 4.693094 5.039287 6.837683 13.649326 19 C 5.869488 4.232943 4.611761 6.139571 12.896609 20 C 5.192118 3.494931 3.581879 5.041262 12.115030 21 C 5.764518 4.599175 3.765620 2.377565 9.926286 22 C 6.732483 5.833800 4.842912 1.341949 8.896676 23 C 8.441606 7.955573 6.796511 2.303928 7.769450 24 C 8.857450 8.011280 6.991076 1.335947 6.853958 25 C 10.280558 9.321502 8.355862 2.435663 5.383672 26 C 11.270646 10.483976 9.437992 3.713745 4.829004 27 C 12.590904 11.707835 10.706652 4.855438 3.506360 28 C 13.002580 11.894536 11.009374 5.056437 2.591693 29 C 12.161918 10.889828 10.103830 4.214261 3.508034 30 C 10.792635 9.567361 8.752555 2.829886 4.828951 31 C 14.407082 13.246942 12.392110 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574546 13.992126 34 H 4.291799 4.220687 3.696657 5.770240 13.117495 35 H 6.712225 5.591918 6.049152 7.761968 14.317246 36 H 6.271096 4.752629 4.175314 2.554845 9.726227 37 H 9.156258 8.851450 7.640344 3.340646 7.706741 38 H 11.113749 10.541391 9.410492 4.073098 5.627620 39 H 13.385475 12.611207 11.562163 5.818471 3.488823 40 H 12.663993 11.238449 10.557994 4.853345 3.490832 41 H 10.203413 8.824246 8.115151 2.468836 5.647671 42 H 4.204827 2.496776 2.051474 4.772338 11.978531 43 H 3.976989 3.229433 2.076833 4.559675 11.819923 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177895 3.769913 2.560184 1.561687 0.000000 16 C 4.344723 3.973136 3.596001 2.563682 1.398170 17 C 4.845633 4.977199 4.736251 3.832180 2.395859 18 C 5.237751 5.729100 5.113543 4.359839 2.798179 19 C 5.075359 5.575572 4.446806 3.866745 2.434741 20 C 4.529482 4.650662 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423970 22 C 6.825364 5.510705 3.564634 2.565756 3.608859 23 C 8.804516 7.156613 5.616308 4.720524 5.829729 24 C 9.012895 7.592365 5.670565 4.786021 5.750349 25 C 10.377930 9.017950 6.991404 6.156783 7.027241 26 C 11.482015 9.981377 8.108492 7.287301 8.231219 27 C 12.749632 11.305193 9.345262 8.548281 9.428760 28 C 13.017847 11.747969 9.605645 8.834280 9.585283 29 C 12.061894 10.948842 8.689728 7.934469 8.579962 30 C 10.717958 9.578858 7.348137 6.561051 7.249260 31 C 14.392291 13.156254 10.978671 10.229295 10.939757 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495389 3.750670 3.837865 2.795669 2.181849 35 H 6.026684 6.687193 6.189190 5.445186 3.883816 36 H 5.947935 5.246376 2.895131 2.195067 2.666981 37 H 9.627932 7.871396 6.526561 5.665854 6.792147 38 H 11.451978 9.813921 8.151134 7.331648 8.366260 39 H 13.615025 12.087522 10.224982 9.434119 10.358055 40 H 12.455934 11.492470 9.144167 8.431193 8.955903 41 H 10.017082 9.040659 6.715346 5.953410 6.518802 42 H 3.744260 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541182 4.669929 4.969505 4.268213 2.992807 22 C 4.481030 5.646663 6.066896 5.478809 4.284273 23 C 6.414608 7.601873 8.201536 7.777119 6.647636 24 C 6.526739 7.604436 7.972059 7.378915 6.293453 25 C 7.832305 8.819822 9.068325 8.414723 7.409748 26 C 8.944821 9.968000 10.311461 9.730009 8.716870 27 C 10.171528 11.131137 11.384035 10.758457 9.803430 28 C 10.415757 11.274366 11.356355 10.634831 9.762444 29 C 9.484568 10.279701 10.246067 9.450746 8.620335 30 C 8.159920 9.012826 9.046594 8.269320 7.368932 31 C 11.775596 12.585855 12.607003 11.865898 11.047034 32 H 5.000533 5.241933 5.486754 5.394262 5.087044 33 H 4.300711 5.449006 6.348564 6.246557 5.236244 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849474 4.837427 3.896306 2.686478 37 H 7.271920 8.465363 9.144288 8.791242 7.676329 38 H 8.983102 10.074682 10.556787 10.065822 9.009068 39 H 11.048362 12.031676 12.345752 11.764326 10.798270 40 H 9.906732 10.604603 10.430589 9.569045 8.830634 41 H 7.503167 8.288333 8.207340 7.353804 6.492459 42 H 4.066168 5.018249 5.097707 4.181060 2.926680 43 H 4.459005 5.692815 6.155334 5.497316 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971856 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597216 7.805807 9.843008 10.006240 11.351957 33 H 4.647363 5.272134 6.604463 7.213974 8.658968 34 H 3.873375 4.587908 6.222867 6.566110 7.934733 35 H 6.005538 7.060643 9.142081 8.880143 9.914656 36 H 1.085371 2.089700 4.455489 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712818 2.746668 2.167436 39 H 8.153743 6.872810 5.057083 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477271 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888623 6.088781 5.900619 7.096789 43 H 2.770975 3.487066 5.207102 5.385788 6.700976 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487691 13.739103 13.958974 12.959254 11.629394 33 H 9.508144 10.859818 11.418614 10.730033 9.361360 34 H 8.930859 10.212494 10.597653 9.780828 8.437129 35 H 11.152567 12.179057 12.099131 10.973413 9.829074 36 H 6.252523 7.325336 7.314221 6.223264 4.923503 37 H 2.884886 4.218203 5.267038 5.308206 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300934 9.451917 9.560802 8.541504 7.253605 43 H 7.710286 8.960961 9.317990 8.508395 7.182889 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837317 4.164441 0.000000 34 H 11.983922 5.223569 3.852246 0.000000 35 H 13.306114 6.127090 7.329626 4.260524 0.000000 36 H 8.631921 6.781917 5.425934 4.510729 5.821336 37 H 6.598483 10.682005 7.213111 6.970186 10.069009 38 H 4.576445 12.487370 9.237076 8.839039 11.425644 39 H 2.672267 14.623667 11.576076 11.020379 13.141218 40 H 2.674152 13.303214 11.360606 10.303522 11.100503 41 H 4.593662 10.882723 8.935294 7.895439 8.977400 42 H 10.884606 4.586778 3.829323 4.541476 6.136484 43 H 10.692826 5.131888 2.758351 4.519486 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607801 2.211023 0.000000 39 H 8.326333 4.659042 2.450595 0.000000 40 H 6.547819 6.333925 4.960889 4.306018 0.000000 41 H 4.114847 4.805125 4.303109 4.959284 2.478254 42 H 2.668560 7.062696 8.474495 10.385525 8.879445 43 H 3.314975 6.034982 7.673087 9.783392 9.040129 41 42 43 41 H 0.000000 42 H 6.513346 0.000000 43 H 6.670107 1.782829 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): 0.3167416 0.0585090 0.0553886 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 2805.6459118551 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3396 2693. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 3396 2693. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 4 cycles NFock= 4 Conv=0.68D-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 0.000000223 0.000000050 0.000000182 2 9 -0.000001524 -0.000000476 0.000000737 3 9 -0.000000593 -0.000000201 -0.000000481 4 8 -0.000000511 -0.000000178 -0.000000003 5 1 -0.000000569 -0.000000173 0.000000274 6 7 -0.000001489 -0.000000481 -0.000000693 7 7 -0.000001233 -0.000000400 -0.000000838 8 7 -0.000000974 -0.000000322 -0.000000678 9 7 0.000000501 0.000000160 0.000000103 10 7 0.000002551 0.000000825 0.000000483 11 6 -0.000001542 -0.000000512 -0.000000833 12 6 -0.000001120 -0.000000384 -0.000000630 13 6 -0.000000585 -0.000000198 -0.000000621 14 6 -0.000000485 -0.000000173 -0.000000215 15 6 -0.000000768 -0.000000250 -0.000000006 16 6 -0.000001067 -0.000000332 0.000000269 17 6 -0.000001286 -0.000000415 0.000000444 18 6 -0.000001278 -0.000000399 0.000000325 19 6 -0.000001062 -0.000000386 0.000000001 20 6 -0.000000787 -0.000000215 -0.000000121 21 6 -0.000000095 -0.000000036 -0.000000173 22 6 0.000000181 0.000000046 0.000000079 23 6 0.000000667 0.000000251 0.000000329 24 6 0.000000795 0.000000238 0.000000212 25 6 0.000001179 0.000000374 0.000000262 26 6 0.000001473 0.000000488 0.000000397 27 6 0.000001840 0.000000528 0.000000444 28 6 0.000001887 0.000000612 0.000000364 29 6 0.000001590 0.000000547 0.000000203 30 6 0.000001239 0.000000385 0.000000181 31 6 0.000002217 0.000000774 0.000000549 32 1 -0.000001810 -0.000000595 -0.000000922 33 1 -0.000000969 -0.000000323 -0.000000513 34 1 -0.000001047 -0.000000340 0.000000395 35 1 -0.000001467 -0.000000472 0.000000489 36 1 -0.000000085 -0.000000005 -0.000000237 37 1 0.000000841 0.000000294 0.000000410 38 1 0.000001421 0.000000475 0.000000480 39 1 0.000002046 0.000000666 0.000000592 40 1 0.000001633 0.000000544 0.000000195 41 1 0.000001001 0.000000327 0.000000092 42 1 -0.000000541 -0.000000177 -0.000000794 43 1 -0.000000395 -0.000000140 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002551 RMS 0.000000793 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 0.000000015 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 25 109 Trust test= 0.00D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00067 0.00255 0.00377 0.00518 0.00664 Eigenvalues --- 0.01140 0.01502 0.01563 0.01720 0.01791 Eigenvalues --- 0.01800 0.01849 0.01967 0.02074 0.02082 Eigenvalues --- 0.02108 0.02126 0.02139 0.02147 0.02180 Eigenvalues --- 0.02185 0.02191 0.02211 0.02219 0.02270 Eigenvalues --- 0.02410 0.02430 0.02482 0.02509 0.02512 Eigenvalues --- 0.02572 0.03862 0.04869 0.05004 0.05506 Eigenvalues --- 0.05745 0.06226 0.06669 0.07047 0.07446 Eigenvalues --- 0.07773 0.08533 0.09312 0.11378 0.12795 Eigenvalues --- 0.15010 0.15695 0.15730 0.15878 0.15999 Eigenvalues --- 0.16002 0.16003 0.16014 0.16060 0.16142 Eigenvalues --- 0.16222 0.16353 0.19061 0.21645 0.22075 Eigenvalues --- 0.22709 0.22991 0.23290 0.23720 0.23834 Eigenvalues --- 0.23857 0.24137 0.24278 0.24815 0.24968 Eigenvalues --- 0.25106 0.25300 0.25865 0.26319 0.26418 Eigenvalues --- 0.27673 0.28625 0.32084 0.33739 0.34286 Eigenvalues --- 0.34489 0.34575 0.34982 0.35236 0.35351 Eigenvalues --- 0.35365 0.35380 0.35452 0.35565 0.35838 Eigenvalues --- 0.35919 0.36048 0.36410 0.36615 0.40045 Eigenvalues --- 0.40457 0.40908 0.41411 0.42133 0.42555 Eigenvalues --- 0.43370 0.44258 0.44896 0.45749 0.45946 Eigenvalues --- 0.46702 0.46780 0.47044 0.48069 0.48872 Eigenvalues --- 0.49745 0.50639 0.51922 0.52250 0.52631 Eigenvalues --- 0.53610 0.54049 0.54584 0.55825 0.57273 Eigenvalues --- 0.60142 0.66674 1.26657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.31205969D-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= 6.74501381D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 -0.00000 -0.00000 1.84575 A27 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 -0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 -0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07050 0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 -0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 -0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 -0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 -0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A58 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 -0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 -0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 -0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00000 0.00000 -0.76029 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 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0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D30 1.14853 0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16569 0.00000 0.00000 0.00000 0.00000 1.16569 D39 -0.04184 0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12760 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 0.00000 0.00000 0.00000 0.00000 2.00501 D42 -1.08076 0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17956 0.00000 0.00000 0.00000 0.00000 -2.17956 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 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0.00003 0.05909 D82 -3.08173 0.00000 0.00000 0.00003 0.00003 -3.08170 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.957285D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200637 5.357080 7.722679 2 9 0 -0.350346 7.417672 1.470775 3 9 0 2.953047 10.149577 4.813949 4 8 0 2.730526 5.925536 5.047785 5 1 0 1.785875 5.732430 4.980420 6 7 0 5.157761 6.088619 1.631120 7 7 0 4.905910 8.150339 2.525095 8 7 0 4.746085 7.199314 3.470540 9 7 0 1.883087 7.727619 8.746274 10 7 0 -0.105882 9.147194 15.942154 11 6 0 5.151221 7.434032 1.443923 12 6 0 4.894565 5.980229 2.920172 13 6 0 4.414744 7.548952 4.827985 14 6 0 2.915066 7.316997 5.135231 15 6 0 2.014603 8.094477 4.123522 16 6 0 1.193856 7.391055 3.236702 17 6 0 0.433591 8.105357 2.323405 18 6 0 0.416623 9.500919 2.307429 19 6 0 1.256352 10.198349 3.160848 20 6 0 2.045565 9.486270 4.024511 21 6 0 2.563445 7.842088 6.471010 22 6 0 2.206556 7.121616 7.593471 23 6 0 1.769023 5.504592 9.340600 24 6 0 1.643034 6.851167 9.725540 25 6 0 1.270526 7.320972 11.068312 26 6 0 1.069436 6.427818 12.128639 27 6 0 0.715360 6.893328 13.384770 28 6 0 0.558089 8.269108 13.595885 29 6 0 0.758880 9.171608 12.542464 30 6 0 1.112202 8.695747 11.291215 31 6 0 0.191968 8.753362 14.890235 32 1 0 5.338788 7.900882 0.486258 33 1 0 4.803965 5.067565 3.491061 34 1 0 1.168691 6.308309 3.199129 35 1 0 -0.299779 9.996165 1.651429 36 1 0 2.577598 8.920122 6.596198 37 1 0 1.618272 4.621558 9.947179 38 1 0 1.190683 5.359526 11.987081 39 1 0 0.561405 6.197750 14.202212 40 1 0 0.636738 10.236139 12.709721 41 1 0 1.268912 9.385409 10.469551 42 1 0 4.668689 8.597138 4.970088 43 1 0 4.999636 6.932013 5.514433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059735 0.000000 3 F 5.656399 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798732 4.440843 4.571781 0.966537 0.000000 6 N 6.810788 5.668451 5.610931 4.194242 4.765952 7 N 6.491200 5.410787 3.612407 4.005747 4.648604 8 N 5.287137 5.479083 3.704563 2.858791 3.632399 9 N 2.601545 7.616901 4.740661 4.200533 4.262850 10 N 9.340490 14.576413 11.584418 11.709465 11.636106 11 C 7.241716 5.501656 4.854197 4.595992 5.169894 12 C 5.541628 5.628151 4.973866 3.035258 3.737643 13 C 4.252743 5.830452 2.983287 2.349549 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525692 3.617749 2.362372 2.463963 2.523065 16 C 5.027391 2.346010 3.632067 2.790901 2.478321 17 C 6.310915 1.347013 4.090148 4.177294 3.810405 18 C 7.048336 2.372372 3.624478 5.064293 4.818842 19 C 6.718621 3.629048 2.369366 4.898026 4.851358 20 C 5.545332 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802814 2.867428 2.393043 2.697615 22 C 1.769270 6.641747 4.177503 2.861061 2.989121 23 C 1.680987 8.371723 6.593054 4.419269 4.366161 24 C 2.560208 8.510912 6.059650 4.890892 4.877308 25 C 3.989390 9.733925 7.067456 6.350243 6.312803 26 C 4.673176 10.797483 8.420460 7.290404 7.217609 27 C 6.051890 11.973051 9.437657 8.631503 8.551420 28 C 6.758137 12.188867 9.294857 9.125888 9.064680 29 C 6.313447 11.264500 8.093252 8.402058 8.370614 30 C 5.006579 10.010672 6.888926 7.019506 7.004371 31 C 8.181890 13.496669 10.540612 10.550578 10.481937 32 H 8.287625 5.793877 5.429301 5.613605 6.125592 33 H 4.976718 6.014273 5.568014 2.731053 3.430612 34 H 4.736270 2.554480 4.532870 2.450178 1.971180 35 H 8.039482 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090991 2.197483 3.374687 3.660456 37 H 2.414237 9.140193 7.660983 5.190523 5.092231 38 H 4.382366 10.826053 8.803654 7.130589 7.041776 39 H 6.736331 12.822207 10.463095 9.411840 9.314360 40 H 7.149936 11.628929 8.228972 9.037174 9.019202 41 H 4.963955 9.352644 5.950302 6.595649 6.613779 42 H 4.915894 6.231135 2.319024 3.301511 4.064145 43 H 3.897584 6.723789 3.877102 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002202 6.929590 6.025714 0.000000 10 N 15.552058 14.357202 13.523201 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516789 12 C 1.320105 2.205808 1.345778 6.787182 14.304061 13 C 3.592297 2.430270 1.440379 4.668425 12.104346 14 C 4.337902 3.386847 2.477433 3.777992 11.369491 15 C 4.484972 3.304201 2.947659 4.639151 12.053412 16 C 4.470658 3.855158 3.565078 5.562707 12.891930 17 C 5.183076 4.477091 4.553509 6.595224 13.669191 18 C 5.880440 4.693095 5.039291 6.837677 13.649317 19 C 5.869493 4.232943 4.611763 6.139567 12.896604 20 C 5.192121 3.494930 3.581880 5.041260 12.115029 21 C 5.764518 4.599175 3.765620 2.377565 9.926287 22 C 6.732483 5.833799 4.842913 1.341949 8.896676 23 C 8.441606 7.955573 6.796512 2.303928 7.769449 24 C 8.857450 8.011280 6.991077 1.335947 6.853958 25 C 10.280559 9.321503 8.355863 2.435663 5.383672 26 C 11.270641 10.483971 9.437988 3.713745 4.829004 27 C 12.590901 11.707832 10.706649 4.855438 3.506360 28 C 13.002581 11.894538 11.009376 5.056437 2.591693 29 C 12.161925 10.889836 10.103838 4.214262 3.508034 30 C 10.792641 9.567369 8.752564 2.829887 4.828951 31 C 14.407085 13.246946 12.392113 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955432 16.434186 33 H 2.151071 3.232179 2.132633 6.574548 13.992129 34 H 4.291806 4.220688 3.696661 5.770236 13.117488 35 H 6.712233 5.591920 6.049156 7.761961 14.317234 36 H 6.271096 4.752629 4.175314 2.554846 9.726229 37 H 9.156260 8.851451 7.640346 3.340646 7.706738 38 H 11.113740 10.541381 9.410481 4.073096 5.627621 39 H 13.385469 12.611201 11.562156 5.818471 3.488823 40 H 12.664003 11.238461 10.558007 4.853346 3.490832 41 H 10.203423 8.824258 8.115165 2.468838 5.647671 42 H 4.204827 2.496777 2.051474 4.772339 11.978536 43 H 3.976989 3.229434 2.076833 4.559678 11.819928 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317388 3.257583 1.548301 0.000000 15 C 4.177895 3.769917 2.560184 1.561687 0.000000 16 C 4.344725 3.973143 3.596003 2.563682 1.398170 17 C 4.845637 4.977207 4.736253 3.832180 2.395859 18 C 5.237755 5.729107 5.113545 4.359839 2.798180 19 C 5.075361 5.575577 4.446807 3.866745 2.434741 20 C 4.529483 4.650665 3.164140 2.587563 1.395654 21 C 5.668747 4.637789 2.492542 1.477722 2.423969 22 C 6.825364 5.510706 3.564635 2.565756 3.608857 23 C 8.804516 7.156615 5.616310 4.720524 5.829727 24 C 9.012895 7.592366 5.670566 4.786021 5.750347 25 C 10.377930 9.017951 6.991406 6.156783 7.027238 26 C 11.482011 9.981373 8.108487 7.287299 8.231220 27 C 12.749629 11.305190 9.345258 8.548280 9.428760 28 C 13.017849 11.747972 9.605648 8.834281 9.585280 29 C 12.061900 10.948849 8.689737 7.934470 8.579956 30 C 10.717964 9.578866 7.348147 6.561052 7.249254 31 C 14.392294 13.156257 10.978675 10.229296 10.939755 32 H 1.081783 3.132121 4.452899 5.275254 4.931265 33 H 3.148258 1.080315 2.845372 3.366181 4.164462 34 H 4.495391 3.750679 3.837868 2.795670 2.181849 35 H 6.026689 6.687201 6.189191 5.445186 3.883816 36 H 5.947935 5.246377 2.895131 2.195067 2.666980 37 H 9.627933 7.871398 6.526564 5.665854 6.792144 38 H 11.451969 9.813911 8.151123 7.331645 8.366263 39 H 13.615019 12.087515 10.224974 9.434118 10.358058 40 H 12.455945 11.492482 9.144182 8.431196 8.955895 41 H 10.017093 9.040671 6.715363 5.953413 6.518792 42 H 3.744261 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765343 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541180 4.669927 4.969503 4.268211 2.992807 22 C 4.481027 5.646659 6.066892 5.478806 4.284272 23 C 6.414603 7.601867 8.201530 7.777115 6.647634 24 C 6.526734 7.604430 7.972053 7.378911 6.293451 25 C 7.832299 8.819815 9.068318 8.414719 7.409746 26 C 8.944822 9.968001 10.311463 9.730011 8.716871 27 C 10.171528 11.131137 11.384035 10.758458 9.803431 28 C 10.415750 11.274357 11.356346 10.634826 9.762442 29 C 9.484555 10.279683 10.246049 9.450735 8.620330 30 C 8.159906 9.012807 9.046576 8.269308 7.368927 31 C 11.775589 12.585846 12.606994 11.865893 11.047033 32 H 5.000533 5.241935 5.486756 5.394263 5.087043 33 H 4.300720 5.449016 6.348573 6.246563 5.236248 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941954 4.849471 4.837424 3.896304 2.686477 37 H 7.271915 8.465356 9.144282 8.791238 7.676327 38 H 8.983109 10.074692 10.556796 10.065828 9.009071 39 H 11.048366 12.031682 12.345758 11.764330 10.798273 40 H 9.906714 10.604578 10.430564 9.569029 8.830627 41 H 7.503146 8.288305 8.207312 7.353786 6.492450 42 H 4.066169 5.018251 5.097708 4.181061 2.926679 43 H 4.459007 5.692817 6.155335 5.497316 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726748 3.019094 2.506616 1.400876 27 C 7.219117 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548943 4.971854 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597215 7.805807 9.843008 10.006240 11.351957 33 H 4.647365 5.272137 6.604465 7.213975 8.658970 34 H 3.873373 4.587905 6.222863 6.566105 7.934727 35 H 6.005536 7.060638 9.142074 8.880135 9.914646 36 H 1.085371 2.089700 4.455489 3.866105 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202791 4.841566 2.712818 2.746667 2.167436 39 H 8.153741 6.872810 5.057083 4.651609 3.403793 40 H 6.954509 6.191978 5.917820 4.623419 3.405013 41 H 4.477275 3.778329 4.072516 2.667565 2.149516 42 H 2.693496 3.888625 6.088783 5.900621 7.096792 43 H 2.770975 3.487068 5.207105 5.385790 6.700979 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487687 13.739101 13.958976 12.959260 11.629400 33 H 9.508140 10.859815 11.418616 10.730041 9.361368 34 H 8.930861 10.212494 10.597646 9.780815 8.437115 35 H 11.152568 12.179056 12.099120 10.973391 9.829052 36 H 6.252522 7.325335 7.314223 6.223268 4.923506 37 H 2.884885 4.218202 5.267036 5.308203 4.319903 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300929 9.451913 9.560806 8.541516 7.253618 43 H 7.710279 8.960955 9.317995 8.508409 7.182904 31 32 33 34 35 31 C 0.000000 32 H 15.319629 0.000000 33 H 12.837319 4.164441 0.000000 34 H 11.983915 5.223569 3.852257 0.000000 35 H 13.306102 6.127094 7.329635 4.260524 0.000000 36 H 8.631923 6.781916 5.425935 4.510728 5.821333 37 H 6.598481 10.682005 7.213114 6.970181 10.069001 38 H 4.576446 12.487361 9.237066 8.839048 11.425655 39 H 2.672267 14.623661 11.576070 11.020384 13.141224 40 H 2.674152 13.303224 11.360617 10.303503 11.100472 41 H 4.593663 10.882732 8.935306 7.895418 8.977366 42 H 10.884611 4.586779 3.829322 4.541478 6.136485 43 H 10.692831 5.131888 2.758349 4.519489 7.238482 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607798 2.211024 0.000000 39 H 8.326331 4.659041 2.450596 0.000000 40 H 6.547824 6.333922 4.960889 4.306018 0.000000 41 H 4.114853 4.805123 4.303109 4.959284 2.478255 42 H 2.668560 7.062699 8.474482 10.385517 8.879464 43 H 3.314974 6.034986 7.673070 9.783381 9.040149 41 42 43 41 H 0.000000 42 H 6.513367 0.000000 43 H 6.670131 1.782829 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): 0.3167413 0.0585091 0.0553886 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 2805.6459162356 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000025 0.000014 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3243 1122. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000241 0.000000102 0.000000147 2 9 -0.000001536 -0.000000498 0.000000711 3 9 -0.000000577 -0.000000194 -0.000000428 4 8 -0.000000569 -0.000000175 -0.000000010 5 1 -0.000000510 -0.000000177 0.000000273 6 7 -0.000001462 -0.000000516 -0.000000726 7 7 -0.000001255 -0.000000426 -0.000000814 8 7 -0.000000928 -0.000000306 -0.000000692 9 7 0.000000568 0.000000209 -0.000000065 10 7 0.000002547 0.000000839 0.000000522 11 6 -0.000001534 -0.000000494 -0.000000800 12 6 -0.000001178 -0.000000359 -0.000000636 13 6 -0.000000596 -0.000000198 -0.000000643 14 6 -0.000000507 -0.000000118 -0.000000112 15 6 -0.000000843 -0.000000227 -0.000000057 16 6 -0.000000969 -0.000000296 0.000000347 17 6 -0.000001277 -0.000000383 0.000000436 18 6 -0.000001277 -0.000000385 0.000000340 19 6 -0.000001042 -0.000000418 0.000000027 20 6 -0.000000835 -0.000000305 -0.000000177 21 6 -0.000000145 -0.000000053 -0.000000124 22 6 0.000000183 0.000000100 -0.000000012 23 6 0.000000693 0.000000148 0.000000282 24 6 0.000000779 0.000000290 0.000000263 25 6 0.000001147 0.000000406 0.000000306 26 6 0.000001444 0.000000449 0.000000483 27 6 0.000001786 0.000000721 0.000000519 28 6 0.000001877 0.000000632 0.000000446 29 6 0.000001581 0.000000450 0.000000350 30 6 0.000001222 0.000000461 0.000000221 31 6 0.000002295 0.000000654 0.000000251 32 1 -0.000001799 -0.000000597 -0.000000921 33 1 -0.000000971 -0.000000317 -0.000000509 34 1 -0.000001050 -0.000000331 0.000000394 35 1 -0.000001466 -0.000000477 0.000000464 36 1 -0.000000082 -0.000000066 -0.000000237 37 1 0.000000839 0.000000220 0.000000463 38 1 0.000001412 0.000000444 0.000000472 39 1 0.000002047 0.000000673 0.000000546 40 1 0.000001660 0.000000512 0.000000173 41 1 0.000001024 0.000000327 0.000000077 42 1 -0.000000539 -0.000000197 -0.000000800 43 1 -0.000000395 -0.000000125 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002547 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000031 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 25 110 DE= -2.27D-12 DEPred=-1.96D-12 R= 1.16D+00 Trust test= 1.16D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00067 0.00262 0.00370 0.00516 0.00670 Eigenvalues --- 0.01141 0.01499 0.01563 0.01718 0.01797 Eigenvalues --- 0.01800 0.01849 0.01964 0.02074 0.02082 Eigenvalues --- 0.02108 0.02123 0.02139 0.02147 0.02180 Eigenvalues --- 0.02184 0.02191 0.02211 0.02219 0.02275 Eigenvalues --- 0.02411 0.02431 0.02483 0.02509 0.02513 Eigenvalues --- 0.02571 0.03854 0.04868 0.04993 0.05494 Eigenvalues --- 0.05645 0.06248 0.06786 0.07057 0.07450 Eigenvalues --- 0.07757 0.08534 0.09316 0.11378 0.12787 Eigenvalues --- 0.15010 0.15687 0.15737 0.15862 0.15994 Eigenvalues --- 0.16001 0.16005 0.16013 0.16058 0.16140 Eigenvalues --- 0.16221 0.16340 0.19065 0.21707 0.22075 Eigenvalues --- 0.22706 0.22993 0.23279 0.23715 0.23836 Eigenvalues --- 0.23846 0.24139 0.24270 0.24811 0.24970 Eigenvalues --- 0.25105 0.25303 0.25863 0.26319 0.26424 Eigenvalues --- 0.27676 0.28640 0.32049 0.33698 0.34297 Eigenvalues --- 0.34475 0.34636 0.34982 0.35242 0.35356 Eigenvalues --- 0.35363 0.35376 0.35452 0.35564 0.35842 Eigenvalues --- 0.35920 0.36040 0.36519 0.36569 0.40043 Eigenvalues --- 0.40412 0.40831 0.41449 0.42142 0.42563 Eigenvalues --- 0.43356 0.44152 0.44944 0.45747 0.45939 Eigenvalues --- 0.46706 0.46783 0.47035 0.48074 0.48852 Eigenvalues --- 0.49743 0.50623 0.51926 0.52340 0.52627 Eigenvalues --- 0.53588 0.54065 0.54568 0.55818 0.57266 Eigenvalues --- 0.60110 0.66500 1.26640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.06259227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.66938477D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 -0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 0.00000 0.00000 1.93545 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 -0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 -0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23402 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08144 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08080 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 0.00000 0.00000 0.00001 0.00001 3.13745 D5 -2.86443 -0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76029 -0.00000 0.00000 0.00000 0.00000 -0.76029 D7 1.31301 0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13803 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10572 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 0.00000 0.00000 0.00001 0.00001 1.78169 D21 -0.33353 -0.00000 0.00000 0.00001 0.00001 -0.33353 D22 -2.41287 0.00000 0.00000 0.00001 0.00001 -2.41286 D23 -1.31345 0.00000 0.00000 0.00001 0.00001 -1.31344 D24 2.85453 -0.00000 0.00000 0.00001 0.00001 2.85453 D25 0.77519 0.00000 0.00000 0.00001 0.00001 0.77520 D26 0.00911 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16569 -0.00000 0.00000 -0.00000 -0.00000 1.16569 D39 -0.04184 -0.00000 0.00000 -0.00000 -0.00000 -0.04184 D40 -3.12760 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00000 -0.00000 -2.17956 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10031 -0.00000 0.00000 -0.00000 -0.00000 0.10031 D46 -3.03404 -0.00000 0.00000 -0.00000 -0.00000 -3.03404 D47 -1.94737 -0.00000 0.00000 -0.00000 -0.00000 -1.94737 D48 1.20146 -0.00000 0.00000 -0.00000 -0.00000 1.20146 D49 2.23809 -0.00000 0.00000 -0.00000 -0.00000 2.23809 D50 -0.89627 -0.00000 0.00000 -0.00000 -0.00000 -0.89627 D51 -3.10973 0.00000 0.00000 0.00000 0.00000 -3.10972 D52 -0.02717 0.00000 0.00000 0.00000 0.00000 -0.02717 D53 -0.02177 0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 -0.00000 0.00000 -0.00000 -0.00000 0.05296 D56 -3.12592 -0.00000 0.00000 -0.00000 -0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 -0.00000 0.00000 -0.00000 -0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08536 D65 0.08471 -0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05060 0.00000 0.00000 0.00000 0.00000 3.05060 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11796 -0.00000 0.00000 0.00000 0.00000 -3.11796 D73 -3.06589 -0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 -0.00001 -0.00001 -3.13205 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D79 -3.09280 -0.00000 0.00000 -0.00008 -0.00008 -3.09287 D80 0.04960 -0.00000 0.00000 -0.00008 -0.00008 0.04953 D81 0.05909 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-0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-9.833991D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200661 5.357080 7.722685 2 9 0 -0.350346 7.417632 1.470779 3 9 0 2.953019 10.149578 4.813947 4 8 0 2.730545 5.925535 5.047790 5 1 0 1.785896 5.732420 4.980424 6 7 0 5.157766 6.088642 1.631115 7 7 0 4.905907 8.150360 2.525093 8 7 0 4.746085 7.199333 3.470537 9 7 0 1.883089 7.727617 8.746275 10 7 0 -0.105885 9.147201 15.942151 11 6 0 5.151221 7.434055 1.443920 12 6 0 4.894568 5.980250 2.920167 13 6 0 4.414744 7.548970 4.827983 14 6 0 2.915070 7.316999 5.135233 15 6 0 2.014597 8.094467 4.123523 16 6 0 1.193856 7.391035 3.236705 17 6 0 0.433583 8.105327 2.323407 18 6 0 0.416602 9.500888 2.307429 19 6 0 1.256324 10.198330 3.160845 20 6 0 2.045544 9.486260 4.024509 21 6 0 2.563445 7.842088 6.471011 22 6 0 2.206564 7.121615 7.593473 23 6 0 1.769043 5.504589 9.340604 24 6 0 1.643040 6.851164 9.725542 25 6 0 1.270528 7.320970 11.068313 26 6 0 1.069354 6.427812 12.128620 27 6 0 0.715277 6.893325 13.384751 28 6 0 0.558089 8.269112 13.595884 29 6 0 0.758963 9.171616 12.542482 30 6 0 1.112285 8.695752 11.291234 31 6 0 0.191966 8.753367 14.890232 32 1 0 5.338788 7.900907 0.486256 33 1 0 4.803971 5.067585 3.491056 34 1 0 1.168703 6.308288 3.199136 35 1 0 -0.299806 9.996125 1.651426 36 1 0 2.577589 8.920122 6.596197 37 1 0 1.618306 4.621554 9.947185 38 1 0 1.190530 5.359515 11.987048 39 1 0 0.561255 6.197744 14.202177 40 1 0 0.636885 10.236152 12.709754 41 1 0 1.269059 9.385418 10.469586 42 1 0 4.668678 8.597159 4.970082 43 1 0 4.999644 6.932039 5.514430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059733 0.000000 3 F 5.656399 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440842 4.571781 0.966537 0.000000 6 N 6.810791 5.668441 5.610929 4.194242 4.765949 7 N 6.491204 5.410792 3.612409 4.005752 4.648608 8 N 5.287140 5.479078 3.704562 2.858792 3.632398 9 N 2.601545 7.616900 4.740660 4.200533 4.262851 10 N 9.340492 14.576411 11.584411 11.709465 11.636109 11 C 7.241720 5.501657 4.854198 4.595996 5.169896 12 C 5.541629 5.628136 4.973863 3.035254 3.737635 13 C 4.252746 5.830450 2.983287 2.349549 3.199052 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525691 3.617749 2.362372 2.463964 2.523064 16 C 5.027389 2.346010 3.632066 2.790901 2.478320 17 C 6.310914 1.347013 4.090148 4.177294 3.810404 18 C 7.048335 2.372372 3.624479 5.064293 4.818841 19 C 6.718620 3.629048 2.369366 4.898026 4.851357 20 C 5.545331 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802814 2.867428 2.393043 2.697616 22 C 1.769270 6.641746 4.177502 2.861061 2.989123 23 C 1.680987 8.371720 6.593053 4.419269 4.366161 24 C 2.560208 8.510910 6.059649 4.890892 4.877309 25 C 3.989391 9.733922 7.067454 6.350244 6.312804 26 C 4.673178 10.797447 8.420462 7.290405 7.217598 27 C 6.051893 11.973018 9.437657 8.631503 8.551412 28 C 6.758139 12.188865 9.294852 9.125888 9.064683 29 C 6.313448 11.264530 8.093242 8.402059 8.370627 30 C 5.006580 10.010705 6.888916 7.019506 7.004386 31 C 8.181892 13.496667 10.540605 10.550578 10.481939 32 H 8.287630 5.793884 5.429303 5.613610 6.125596 33 H 4.976717 6.014251 5.568009 2.731043 3.430597 34 H 4.736268 2.554480 4.532870 2.450178 1.971177 35 H 8.039481 2.585308 4.539378 6.106391 5.797548 36 H 3.755838 6.090992 2.197482 3.374687 3.660458 37 H 2.414236 9.140191 7.660982 5.190522 5.092232 38 H 4.382369 10.825990 8.803662 7.130591 7.041754 39 H 6.736333 12.822154 10.463097 9.411840 9.314344 40 H 7.149937 11.628982 8.228957 9.037174 9.019222 41 H 4.963955 9.352709 5.950287 6.595650 6.613805 42 H 4.915897 6.231132 2.319024 3.301511 4.064145 43 H 3.897588 6.723787 3.877101 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002203 6.929593 6.025715 0.000000 10 N 15.552059 14.357200 13.523200 7.599464 0.000000 11 C 1.358389 1.319926 2.080001 8.005701 15.516788 12 C 1.320105 2.205808 1.345778 6.787182 14.304061 13 C 3.592297 2.430270 1.440379 4.668427 12.104345 14 C 4.337901 3.386850 2.477433 3.777991 11.369489 15 C 4.484969 3.304206 2.947658 4.639150 12.053408 16 C 4.470651 3.855164 3.565075 5.562705 12.891927 17 C 5.183067 4.477096 4.553505 6.595223 13.669189 18 C 5.880431 4.693098 5.039287 6.837677 13.649313 19 C 5.869485 4.232945 4.611760 6.139567 12.896598 20 C 5.192116 3.494933 3.581877 5.041259 12.115023 21 C 5.764518 4.599177 3.765620 2.377565 9.926285 22 C 6.732484 5.833802 4.842914 1.341949 8.896675 23 C 8.441610 7.955577 6.796516 2.303928 7.769452 24 C 8.857453 8.011284 6.991080 1.335947 6.853958 25 C 10.280562 9.321507 8.355866 2.435663 5.383672 26 C 11.270659 10.483990 9.438008 3.713747 4.829003 27 C 12.590916 11.707847 10.706666 4.855439 3.506360 28 C 13.002583 11.894538 11.009377 5.056436 2.591692 29 C 12.161913 10.889821 10.103823 4.214259 3.508034 30 C 10.792629 9.567354 8.752547 2.829884 4.828951 31 C 14.407085 13.246944 12.392113 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955435 16.434184 33 H 2.151071 3.232179 2.132633 6.574546 13.992130 34 H 4.291801 4.220694 3.696659 5.770234 13.117486 35 H 6.712223 5.591922 6.049151 7.761961 14.317230 36 H 6.271095 4.752630 4.175314 2.554845 9.726224 37 H 9.156262 8.851454 7.640348 3.340646 7.706746 38 H 11.113772 10.541415 9.410518 4.073101 5.627619 39 H 13.385492 12.611226 11.562183 5.818472 3.488823 40 H 12.663981 11.238433 10.557979 4.853342 3.490833 41 H 10.203398 8.824228 8.115131 2.468833 5.647671 42 H 4.204826 2.496774 2.051474 4.772342 11.978534 43 H 3.976990 3.229432 2.076833 4.559680 11.819929 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317391 3.257580 1.548301 0.000000 15 C 4.177897 3.769909 2.560183 1.561687 0.000000 16 C 4.344728 3.973132 3.596001 2.563682 1.398169 17 C 4.845638 4.977194 4.736251 3.832180 2.395859 18 C 5.237754 5.729095 5.113543 4.359839 2.798179 19 C 5.075359 5.575567 4.446805 3.866744 2.434741 20 C 4.529483 4.650658 3.164139 2.587562 1.395654 21 C 5.668749 4.637787 2.492543 1.477722 2.423970 22 C 6.825366 5.510705 3.564636 2.565756 3.608857 23 C 8.804520 7.156617 5.616314 4.720525 5.829726 24 C 9.012899 7.592368 5.670570 4.786021 5.750346 25 C 10.377934 9.017953 6.991410 6.156783 7.027236 26 C 11.482028 9.981392 8.108510 7.287303 8.231209 27 C 12.749644 11.305207 9.345278 8.548283 9.428750 28 C 13.017849 11.747973 9.605649 8.834280 9.585277 29 C 12.061887 10.948836 8.689720 7.934466 8.579962 30 C 10.717951 9.578851 7.348127 6.561048 7.249262 31 C 14.392293 13.156257 10.978675 10.229294 10.939751 32 H 1.081783 3.132121 4.452899 5.275258 4.931270 33 H 3.148258 1.080315 2.845372 3.366174 4.164450 34 H 4.495396 3.750667 3.837867 2.795670 2.181849 35 H 6.026688 6.687188 6.189189 5.445186 3.883816 36 H 5.947936 5.246374 2.895131 2.195066 2.666981 37 H 9.627936 7.871399 6.526566 5.665854 6.792143 38 H 11.452001 9.813946 8.151165 7.331654 8.366246 39 H 13.615042 12.087541 10.225004 9.434122 10.358042 40 H 12.455921 11.492457 9.144150 8.431189 8.955906 41 H 10.017067 9.040642 6.715323 5.953405 6.518811 42 H 3.744259 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765347 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541180 4.669928 4.969504 4.268212 2.992807 22 C 4.481026 5.646658 6.066892 5.478806 4.284271 23 C 6.414601 7.601865 8.201528 7.777114 6.647633 24 C 6.526732 7.604427 7.972051 7.378909 6.293450 25 C 7.832297 8.819812 9.068315 8.414716 7.409744 26 C 8.944801 9.967973 10.311435 9.729992 8.716861 27 C 10.171509 11.131111 11.384009 10.758440 9.803421 28 C 10.415748 11.274355 11.356343 10.634822 9.762438 29 C 9.484571 10.279706 10.246070 9.450747 8.620334 30 C 8.159926 9.012834 9.046601 8.269323 7.368933 31 C 11.775586 12.585843 12.606990 11.865887 11.047028 32 H 5.000540 5.241941 5.486760 5.394265 5.087046 33 H 4.300702 5.448997 6.348556 6.246550 5.236237 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136477 1.090339 2.177331 3.375226 36 H 3.941955 4.849473 4.837426 3.896306 2.686478 37 H 7.271913 8.465355 9.144281 8.791237 7.676326 38 H 8.983072 10.074642 10.556750 10.065799 9.009057 39 H 11.048335 12.031640 12.345717 11.764302 10.798258 40 H 9.906743 10.604619 10.430604 9.569053 8.830636 41 H 7.503185 8.288359 8.207364 7.353820 6.492466 42 H 4.066168 5.018249 5.097706 4.181058 2.926678 43 H 4.459006 5.692815 6.155333 5.497314 4.179787 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420468 0.000000 24 C 3.524351 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555922 1.470550 0.000000 26 C 6.020052 4.726750 3.019096 2.506617 1.400876 27 C 7.219119 5.984559 4.403877 3.775226 2.420138 28 C 7.414015 6.329546 5.216934 4.262304 2.791980 29 C 6.471983 5.548941 4.971858 3.755162 2.420695 30 C 5.105797 4.165188 3.797342 2.477014 1.401699 31 C 8.794182 7.743637 6.621186 5.691926 4.221625 32 H 6.597218 7.805810 9.843013 10.006244 11.351961 33 H 4.647360 5.272134 6.604466 7.213976 8.658972 34 H 3.873373 4.587904 6.222859 6.566102 7.934725 35 H 6.005537 7.060639 9.142072 8.880134 9.914644 36 H 1.085371 2.089700 4.455489 3.866105 4.926004 37 H 4.832071 3.483721 1.081856 2.240736 2.943591 38 H 6.202800 4.841572 2.712819 2.746669 2.167436 39 H 8.153745 6.872812 5.057085 4.651610 3.403793 40 H 6.954501 6.191975 5.917823 4.623419 3.405013 41 H 4.477265 3.778325 4.072519 2.667565 2.149516 42 H 2.693497 3.888627 6.088787 5.900625 7.096795 43 H 2.770976 3.487070 5.207111 5.385796 6.700985 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792146 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449507 1.429646 2.451193 3.715251 32 H 12.487703 13.739114 13.958976 12.959248 11.629388 33 H 9.508159 10.859832 11.418618 10.730027 9.361353 34 H 8.930837 10.212474 10.597644 9.780831 8.437134 35 H 11.152536 12.179026 12.099117 10.973418 9.829083 36 H 6.252526 7.325338 7.314220 6.223259 4.923498 37 H 2.884888 4.218206 5.267043 5.308211 4.319909 38 H 1.084429 2.128852 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084490 2.147331 41 H 3.397014 3.874970 3.394902 2.145416 1.084123 42 H 8.300956 9.451935 9.560806 8.541494 7.253593 43 H 7.710314 8.960985 9.317997 8.508384 7.182877 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837320 4.164441 0.000000 34 H 11.983913 5.223578 3.852238 0.000000 35 H 13.306099 6.127096 7.329617 4.260524 0.000000 36 H 8.631918 6.781918 5.425931 4.510728 5.821335 37 H 6.598488 10.682009 7.213113 6.970178 10.069001 38 H 4.576445 12.487391 9.237102 8.839007 11.425600 39 H 2.672266 14.623683 11.576097 11.020351 13.141175 40 H 2.674152 13.303201 11.360593 10.303533 11.100523 41 H 4.593662 10.882709 8.935276 7.895457 8.977429 42 H 10.884609 4.586776 3.829323 4.541477 6.136483 43 H 10.692833 5.131887 2.758355 4.519488 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607808 2.211022 0.000000 39 H 8.326336 4.659044 2.450594 0.000000 40 H 6.547811 6.333931 4.960888 4.306018 0.000000 41 H 4.114837 4.805130 4.303109 4.959283 2.478254 42 H 2.668560 7.062702 8.474530 10.385552 8.879423 43 H 3.314974 6.034990 7.673132 9.783427 9.040105 41 42 43 41 H 0.000000 42 H 6.513317 0.000000 43 H 6.670075 1.782829 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): 0.3167414 0.0585090 0.0553886 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 2805.6460115600 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000069 -0.000040 0.000022 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3225 1109. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3316 3198. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 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 0.000000222 0.000000078 0.000000194 2 9 -0.000001539 -0.000000471 0.000000707 3 9 -0.000000633 -0.000000223 -0.000000531 4 8 -0.000000386 -0.000000111 -0.000000013 5 1 -0.000000677 -0.000000174 0.000000296 6 7 -0.000001651 -0.000000460 -0.000000704 7 7 -0.000001070 -0.000000360 -0.000000792 8 7 -0.000001199 -0.000000350 -0.000000766 9 7 0.000000449 0.000000098 0.000000233 10 7 0.000002566 0.000000807 0.000000435 11 6 -0.000001562 -0.000000547 -0.000000835 12 6 -0.000000823 -0.000000362 -0.000000514 13 6 -0.000000571 -0.000000195 -0.000000584 14 6 -0.000000611 -0.000000261 -0.000000233 15 6 -0.000000653 -0.000000265 0.000000107 16 6 -0.000001142 -0.000000427 0.000000206 17 6 -0.000001286 -0.000000419 0.000000493 18 6 -0.000001329 -0.000000584 0.000000203 19 6 -0.000001040 -0.000000107 0.000000011 20 6 -0.000000713 -0.000000228 0.000000020 21 6 -0.000000080 -0.000000023 -0.000000146 22 6 0.000000221 0.000000029 0.000000055 23 6 0.000000634 0.000000251 0.000000344 24 6 0.000000794 0.000000304 0.000000153 25 6 0.000001220 0.000000360 0.000000205 26 6 0.000001481 0.000000531 0.000000393 27 6 0.000001878 0.000000525 0.000000367 28 6 0.000001901 0.000000611 0.000000321 29 6 0.000001585 0.000000505 0.000000191 30 6 0.000001233 0.000000359 0.000000171 31 6 0.000002175 0.000000828 0.000000668 32 1 -0.000001812 -0.000000596 -0.000000935 33 1 -0.000000971 -0.000000338 -0.000000548 34 1 -0.000001051 -0.000000346 0.000000363 35 1 -0.000001495 -0.000000426 0.000000467 36 1 -0.000000086 -0.000000019 -0.000000226 37 1 0.000000850 0.000000344 0.000000402 38 1 0.000001449 0.000000461 0.000000453 39 1 0.000002053 0.000000656 0.000000621 40 1 0.000001610 0.000000563 0.000000202 41 1 0.000000983 0.000000325 0.000000086 42 1 -0.000000545 -0.000000164 -0.000000787 43 1 -0.000000375 -0.000000180 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002566 RMS 0.000000796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000048 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 25 111 DE= 1.86D-11 DEPred=-9.83D-12 R=-1.90D+00 Trust test=-1.90D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00071 0.00238 0.00375 0.00519 0.00660 Eigenvalues --- 0.01137 0.01493 0.01562 0.01715 0.01791 Eigenvalues --- 0.01800 0.01848 0.01960 0.02074 0.02081 Eigenvalues --- 0.02103 0.02126 0.02139 0.02146 0.02178 Eigenvalues --- 0.02183 0.02191 0.02211 0.02220 0.02268 Eigenvalues --- 0.02407 0.02432 0.02482 0.02508 0.02513 Eigenvalues --- 0.02559 0.03850 0.04878 0.05001 0.05511 Eigenvalues --- 0.05771 0.06248 0.06796 0.07038 0.07429 Eigenvalues --- 0.07749 0.08534 0.09314 0.11313 0.12788 Eigenvalues --- 0.14978 0.15693 0.15726 0.15864 0.15998 Eigenvalues --- 0.16001 0.16004 0.16015 0.16058 0.16139 Eigenvalues --- 0.16223 0.16333 0.19054 0.21694 0.22075 Eigenvalues --- 0.22712 0.22992 0.23273 0.23715 0.23828 Eigenvalues --- 0.23841 0.24140 0.24263 0.24815 0.24968 Eigenvalues --- 0.25107 0.25313 0.25864 0.26275 0.26426 Eigenvalues --- 0.27675 0.28645 0.32054 0.33742 0.34298 Eigenvalues --- 0.34451 0.34653 0.34985 0.35246 0.35355 Eigenvalues --- 0.35365 0.35380 0.35452 0.35562 0.35839 Eigenvalues --- 0.35922 0.36043 0.36544 0.36586 0.40045 Eigenvalues --- 0.40357 0.40870 0.41411 0.42138 0.42558 Eigenvalues --- 0.43376 0.44138 0.44892 0.45744 0.45937 Eigenvalues --- 0.46702 0.46785 0.47016 0.48071 0.48883 Eigenvalues --- 0.49753 0.50629 0.51924 0.52424 0.52672 Eigenvalues --- 0.53602 0.54060 0.54579 0.55837 0.57274 Eigenvalues --- 0.60108 0.66518 1.26653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-3.31075776D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.28650 0.71350 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 -0.00000 -0.00000 0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 -0.00000 0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 -0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 -0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 -0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 -0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 -0.00000 0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 -0.00000 0.00000 2.06484 R21 2.95116 0.00000 -0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 0.00000 2.63740 R25 2.62008 0.00000 -0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 -0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.383112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200639 5.357081 7.722681 2 9 0 -0.350330 7.417659 1.470753 3 9 0 2.953026 10.149579 4.813951 4 8 0 2.730522 5.925537 5.047786 5 1 0 1.785871 5.732429 4.980420 6 7 0 5.157766 6.088627 1.631126 7 7 0 4.905912 8.150346 2.525102 8 7 0 4.746082 7.199320 3.470546 9 7 0 1.883080 7.727619 8.746275 10 7 0 -0.105867 9.147194 15.942160 11 6 0 5.151226 7.434039 1.443931 12 6 0 4.894563 5.980236 2.920177 13 6 0 4.414736 7.548958 4.827990 14 6 0 2.915057 7.316999 5.135231 15 6 0 2.014597 8.094475 4.123517 16 6 0 1.193859 7.391049 3.236691 17 6 0 0.433597 8.105348 2.323388 18 6 0 0.416624 9.500909 2.307412 19 6 0 1.256344 10.198343 3.160837 20 6 0 2.045553 9.486268 4.024506 21 6 0 2.563432 7.842089 6.471009 22 6 0 2.206549 7.121617 7.593471 23 6 0 1.769028 5.504591 9.340602 24 6 0 1.643032 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068315 26 6 0 1.069417 6.427815 12.128636 27 6 0 0.715344 6.893326 13.384769 28 6 0 0.558098 8.269108 13.595890 29 6 0 0.758908 9.171609 12.542474 30 6 0 1.112226 8.695748 11.291224 31 6 0 0.191980 8.753362 14.890240 32 1 0 5.338799 7.900891 0.486266 33 1 0 4.803960 5.067571 3.491066 34 1 0 1.168700 6.308303 3.199119 35 1 0 -0.299775 9.996152 1.651405 36 1 0 2.577580 8.920123 6.596196 37 1 0 1.618284 4.621557 9.947182 38 1 0 1.190643 5.359522 11.987073 39 1 0 0.561373 6.197747 14.202206 40 1 0 0.636785 10.236142 12.709735 41 1 0 1.268952 9.385411 10.469564 42 1 0 4.668677 8.597145 4.970092 43 1 0 4.999627 6.932022 5.514440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059747 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951084 4.236357 0.000000 5 H 2.798734 4.440846 4.571781 0.966537 0.000000 6 N 6.810785 5.668435 5.610934 4.194243 4.765954 7 N 6.491198 5.410781 3.612413 4.005750 4.648609 8 N 5.287133 5.479074 3.704567 2.858792 3.632401 9 N 2.601545 7.616916 4.740659 4.200533 4.262850 10 N 9.340491 14.576442 11.584414 11.709465 11.636109 11 C 7.241714 5.501646 4.854202 4.595994 5.169899 12 C 5.541624 5.628136 4.973868 3.035257 3.737643 13 C 4.252739 5.830448 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525696 3.617749 2.362372 2.463963 2.523066 16 C 5.027399 2.346010 3.632067 2.790900 2.478324 17 C 6.310924 1.347013 4.090148 4.177293 3.810408 18 C 7.048344 2.372372 3.624479 5.064292 4.818844 19 C 6.718626 3.629048 2.369366 4.898025 4.851358 20 C 5.545335 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802819 2.867427 2.393043 2.697614 22 C 1.769270 6.641758 4.177501 2.861061 2.989122 23 C 1.680987 8.371740 6.593052 4.419269 4.366163 24 C 2.560208 8.510930 6.059648 4.890891 4.877310 25 C 3.989391 9.733946 7.067453 6.350243 6.312805 26 C 4.673176 10.797497 8.420459 7.290404 7.217608 27 C 6.051891 11.973068 9.437655 8.631503 8.551420 28 C 6.758137 12.188894 9.294853 9.125888 9.064683 29 C 6.313447 11.264535 8.093247 8.402059 8.370619 30 C 5.006579 10.010705 6.888921 7.019506 7.004377 31 C 8.181891 13.496697 10.540607 10.550578 10.481939 32 H 8.287624 5.793868 5.429306 5.613608 6.125597 33 H 4.976712 6.014256 5.568015 2.731049 3.430608 34 H 4.736278 2.554480 4.532870 2.450177 1.971184 35 H 8.039493 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197481 3.374687 3.660455 37 H 2.414237 9.140212 7.660981 5.190522 5.092234 38 H 4.382367 10.826057 8.803654 7.130589 7.041771 39 H 6.736332 12.822218 10.463093 9.411839 9.314358 40 H 7.149936 11.628971 8.228966 9.037174 9.019209 41 H 4.963955 9.352685 5.950295 6.595649 6.613787 42 H 4.915890 6.231131 2.319028 3.301511 4.064145 43 H 3.897576 6.723785 3.877104 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002200 6.929589 6.025711 0.000000 10 N 15.552053 14.357196 13.523194 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516784 12 C 1.320105 2.205808 1.345778 6.787178 14.304054 13 C 3.592297 2.430270 1.440379 4.668421 12.104338 14 C 4.337902 3.386849 2.477434 3.777992 11.369490 15 C 4.484969 3.304202 2.947657 4.639156 12.053419 16 C 4.470648 3.855156 3.565072 5.562717 12.891946 17 C 5.183064 4.477087 4.553502 6.595237 13.669214 18 C 5.880430 4.693092 5.039285 6.837690 13.649340 19 C 5.869487 4.232942 4.611760 6.139576 12.896618 20 C 5.192119 3.494932 3.581879 5.041265 12.115035 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732481 5.833799 4.842910 1.341949 8.896676 23 C 8.441603 7.955570 6.796508 2.303928 7.769450 24 C 8.857447 8.011278 6.991073 1.335947 6.853958 25 C 10.280556 9.321500 8.355859 2.435663 5.383671 26 C 11.270641 10.483972 9.437988 3.713745 4.829004 27 C 12.590900 11.707831 10.706647 4.855438 3.506360 28 C 13.002577 11.894533 11.009371 5.056437 2.591693 29 C 12.161917 10.889828 10.103829 4.214261 3.508034 30 C 10.792634 9.567361 8.752554 2.829886 4.828951 31 C 14.407079 13.246940 12.392106 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434181 33 H 2.151071 3.232179 2.132633 6.574543 13.992122 34 H 4.291795 4.220684 3.696653 5.770246 13.117504 35 H 6.712221 5.591915 6.049150 7.761976 14.317263 36 H 6.271096 4.752630 4.175315 2.554845 9.726227 37 H 9.156255 8.851447 7.640340 3.340646 7.706741 38 H 11.113743 10.541386 9.410486 4.073098 5.627620 39 H 13.385469 12.611202 11.562157 5.818471 3.488823 40 H 12.663993 11.238449 10.557993 4.853345 3.490832 41 H 10.203413 8.824247 8.115151 2.468837 5.647671 42 H 4.204827 2.496775 2.051474 4.772335 11.978526 43 H 3.976989 3.229433 2.076833 4.559671 11.819916 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177895 3.769912 2.560183 1.561687 0.000000 16 C 4.344720 3.973133 3.596000 2.563682 1.398169 17 C 4.845629 4.977195 4.736250 3.832180 2.395859 18 C 5.237748 5.729097 5.113543 4.359839 2.798179 19 C 5.075358 5.575571 4.446805 3.866744 2.434741 20 C 4.529483 4.650662 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825363 5.510703 3.564631 2.565755 3.608862 23 C 8.804513 7.156610 5.616305 4.720524 5.829733 24 C 9.012893 7.592362 5.670561 4.786021 5.750353 25 C 10.377928 9.017946 6.991401 6.156783 7.027245 26 C 11.482011 9.981372 8.108487 7.287300 8.231225 27 C 12.749629 11.305188 9.345256 8.548281 9.428765 28 C 13.017844 11.747966 9.605641 8.834280 9.585287 29 C 12.061893 10.948840 8.689726 7.934469 8.579966 30 C 10.717957 9.578857 7.348135 6.561051 7.249264 31 C 14.392289 13.156250 10.978667 10.229295 10.939762 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164456 34 H 4.495385 3.750666 3.837863 2.795669 2.181849 35 H 6.026681 6.687190 6.189189 5.445186 3.883816 36 H 5.947936 5.246376 2.895132 2.195067 2.666982 37 H 9.627929 7.871392 6.526557 5.665854 6.792150 38 H 11.451973 9.813914 8.151128 7.331647 8.366265 39 H 13.615020 12.087516 10.224975 9.434118 10.358061 40 H 12.455935 11.492470 9.144166 8.431194 8.955906 41 H 10.017084 9.040659 6.715346 5.953410 6.518805 42 H 3.744260 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541184 4.669931 4.969508 4.268214 2.992808 22 C 4.481034 5.646668 6.066901 5.478812 4.284275 23 C 6.414614 7.601881 8.201543 7.777124 6.647639 24 C 6.526746 7.604445 7.972067 7.378921 6.293457 25 C 7.832313 8.819832 9.068335 8.414730 7.409752 26 C 8.944831 9.968012 10.311473 9.730018 8.716875 27 C 10.171538 11.131151 11.384048 10.758467 9.803435 28 C 10.415766 11.274378 11.356367 10.634840 9.762448 29 C 9.484575 10.279711 10.246076 9.450753 8.620339 30 C 8.159927 9.012834 9.046603 8.269326 7.368936 31 C 11.775605 12.585868 12.607016 11.865907 11.047039 32 H 5.000530 5.241929 5.486751 5.394262 5.087045 33 H 4.300708 5.449003 6.348562 6.246556 5.236244 34 H 1.083690 2.129942 3.399043 3.891216 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849475 4.837428 3.896307 2.686478 37 H 7.271927 8.465372 9.144296 8.791247 7.676332 38 H 8.983112 10.074695 10.556800 10.065831 9.009072 39 H 11.048373 12.031691 12.345767 11.764336 10.798276 40 H 9.906738 10.604611 10.430598 9.569051 8.830637 41 H 7.503171 8.288339 8.207346 7.353809 6.492462 42 H 4.066166 5.018248 5.097706 4.181060 2.926680 43 H 4.459004 5.692814 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420468 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471987 5.548942 4.971856 3.755162 2.420694 30 C 5.105801 4.165190 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805807 9.843006 10.006239 11.351956 33 H 4.647363 5.272132 6.604459 7.213970 8.658964 34 H 3.873376 4.587913 6.222874 6.566116 7.934741 35 H 6.005541 7.060649 9.142090 8.880153 9.914668 36 H 1.085370 2.089700 4.455489 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712818 2.746668 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477272 3.778328 4.072517 2.667565 2.149516 42 H 2.693495 3.888621 6.088777 5.900616 7.096785 43 H 2.770974 3.487062 5.207096 5.385782 6.700970 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487688 13.739101 13.958972 12.959254 11.629395 33 H 9.508139 10.859812 11.418610 10.730031 9.361358 34 H 8.930869 10.212504 10.597662 9.780835 8.437135 35 H 11.152582 12.179073 12.099146 10.973425 9.829085 36 H 6.252523 7.325336 7.314221 6.223265 4.923503 37 H 2.884886 4.218203 5.267038 5.308205 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300928 9.451911 9.560797 8.541502 7.253604 43 H 7.710277 8.960952 9.317983 8.508391 7.182886 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837312 4.164441 0.000000 34 H 11.983931 5.223565 3.852242 0.000000 35 H 13.306131 6.127086 7.329623 4.260524 0.000000 36 H 8.631921 6.781918 5.425934 4.510730 5.821338 37 H 6.598483 10.682003 7.213106 6.970193 10.069019 38 H 4.576445 12.487366 9.237069 8.839050 11.425661 39 H 2.672266 14.623663 11.576069 11.020390 13.141236 40 H 2.674152 13.303215 11.360605 10.303527 11.100514 41 H 4.593662 10.882724 8.935293 7.895443 8.977407 42 H 10.884602 4.586778 3.829323 4.541474 6.136483 43 H 10.692819 5.131888 2.758351 4.519484 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607800 2.211024 0.000000 39 H 8.326333 4.659042 2.450595 0.000000 40 H 6.547820 6.333925 4.960889 4.306018 0.000000 41 H 4.114848 4.805125 4.303109 4.959284 2.478254 42 H 2.668561 7.062692 8.474488 10.385518 8.879445 43 H 3.314975 6.034976 7.673076 9.783382 9.040126 41 42 43 41 H 0.000000 42 H 6.513346 0.000000 43 H 6.670106 1.782829 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): 0.3167419 0.0585090 0.0553885 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 2805.6458161353 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2844 1374. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3200 1141. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000215 0.000000062 0.000000231 2 9 -0.000001528 -0.000000487 0.000000723 3 9 -0.000000575 -0.000000187 -0.000000454 4 8 -0.000000514 -0.000000172 -0.000000001 5 1 -0.000000569 -0.000000175 0.000000270 6 7 -0.000001492 -0.000000462 -0.000000692 7 7 -0.000001223 -0.000000385 -0.000000836 8 7 -0.000000988 -0.000000327 -0.000000690 9 7 0.000000488 0.000000140 0.000000119 10 7 0.000002546 0.000000829 0.000000491 11 6 -0.000001540 -0.000000538 -0.000000830 12 6 -0.000001113 -0.000000387 -0.000000632 13 6 -0.000000591 -0.000000189 -0.000000620 14 6 -0.000000491 -0.000000180 -0.000000226 15 6 -0.000000745 -0.000000294 0.000000034 16 6 -0.000001055 -0.000000354 0.000000271 17 6 -0.000001295 -0.000000419 0.000000440 18 6 -0.000001300 -0.000000443 0.000000302 19 6 -0.000001065 -0.000000241 -0.000000005 20 6 -0.000000785 -0.000000269 -0.000000117 21 6 -0.000000105 -0.000000034 -0.000000158 22 6 0.000000181 0.000000039 0.000000077 23 6 0.000000679 0.000000262 0.000000294 24 6 0.000000807 0.000000233 0.000000196 25 6 0.000001175 0.000000375 0.000000248 26 6 0.000001467 0.000000487 0.000000385 27 6 0.000001825 0.000000549 0.000000451 28 6 0.000001883 0.000000610 0.000000387 29 6 0.000001602 0.000000539 0.000000219 30 6 0.000001251 0.000000378 0.000000179 31 6 0.000002231 0.000000756 0.000000507 32 1 -0.000001809 -0.000000596 -0.000000915 33 1 -0.000000973 -0.000000324 -0.000000513 34 1 -0.000001049 -0.000000331 0.000000396 35 1 -0.000001468 -0.000000467 0.000000481 36 1 -0.000000085 -0.000000010 -0.000000237 37 1 0.000000845 0.000000316 0.000000394 38 1 0.000001415 0.000000480 0.000000481 39 1 0.000002044 0.000000666 0.000000587 40 1 0.000001635 0.000000546 0.000000192 41 1 0.000001001 0.000000326 0.000000096 42 1 -0.000000541 -0.000000180 -0.000000796 43 1 -0.000000391 -0.000000144 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002546 RMS 0.000000792 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 0.000000014 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 25 112 DE= -3.87D-11 DEPred=-2.38D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00062 0.00258 0.00371 0.00518 0.00681 Eigenvalues --- 0.01143 0.01498 0.01564 0.01719 0.01787 Eigenvalues --- 0.01800 0.01849 0.01966 0.02074 0.02082 Eigenvalues --- 0.02112 0.02124 0.02139 0.02147 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02219 0.02284 Eigenvalues --- 0.02410 0.02430 0.02482 0.02509 0.02513 Eigenvalues --- 0.02573 0.03868 0.04869 0.05006 0.05503 Eigenvalues --- 0.05690 0.06267 0.06785 0.07045 0.07420 Eigenvalues --- 0.07749 0.08534 0.09313 0.11328 0.12782 Eigenvalues --- 0.14984 0.15688 0.15734 0.15869 0.15997 Eigenvalues --- 0.16001 0.16004 0.16014 0.16058 0.16145 Eigenvalues --- 0.16226 0.16348 0.19074 0.21615 0.22076 Eigenvalues --- 0.22708 0.22994 0.23281 0.23717 0.23829 Eigenvalues --- 0.23845 0.24143 0.24267 0.24814 0.24968 Eigenvalues --- 0.25105 0.25306 0.25863 0.26311 0.26423 Eigenvalues --- 0.27676 0.28646 0.32074 0.33771 0.34299 Eigenvalues --- 0.34426 0.34638 0.34982 0.35240 0.35355 Eigenvalues --- 0.35365 0.35378 0.35452 0.35563 0.35839 Eigenvalues --- 0.35923 0.36044 0.36484 0.36569 0.40033 Eigenvalues --- 0.40353 0.40861 0.41396 0.42134 0.42561 Eigenvalues --- 0.43369 0.44156 0.44906 0.45744 0.45935 Eigenvalues --- 0.46707 0.46786 0.47020 0.48080 0.48861 Eigenvalues --- 0.49767 0.50624 0.51925 0.52397 0.52627 Eigenvalues --- 0.53604 0.54050 0.54576 0.55828 0.57270 Eigenvalues --- 0.60111 0.66557 1.26648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.53174625D-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=F Rises=F RFO-DIIS coefs: 0.94471 0.05529 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 -0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 -0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 0.00000 -0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 -0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 0.00000 -0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 -0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 -0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 -0.00000 0.00000 2.95116 R22 2.79249 0.00000 -0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 -0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 -0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 -0.00000 0.00000 0.00000 2.61840 R29 2.06044 -0.00000 -0.00000 0.00000 -0.00000 2.06044 R30 2.58818 0.00000 -0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 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1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 -0.00000 -0.00000 0.00000 0.00000 1.91617 A6 2.11302 0.00000 -0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 -0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 -0.00000 0.00000 0.00000 2.14113 A15 1.95354 -0.00000 -0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 -0.00000 0.00000 0.00000 1.87895 A17 1.90908 0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 -0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 -0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.07048 D59 3.13790 0.00000 -0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 0.00000 -0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 -0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 -0.00000 -0.00000 -0.00000 -3.13903 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08536 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 -0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 -0.00000 -0.00000 -0.00000 3.05060 D69 3.06273 0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 -0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11796 0.00000 0.00000 0.00000 0.00000 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01650 0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 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-0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 0.00000 0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.074161D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200643 5.357081 7.722681 2 9 0 -0.350338 7.417658 1.470765 3 9 0 2.953031 10.149578 4.813950 4 8 0 2.730527 5.925536 5.047786 5 1 0 1.785877 5.732428 4.980421 6 7 0 5.157765 6.088627 1.631122 7 7 0 4.905910 8.150346 2.525098 8 7 0 4.746084 7.199320 3.470543 9 7 0 1.883084 7.727618 8.746275 10 7 0 -0.105875 9.147195 15.942156 11 6 0 5.151223 7.434040 1.443926 12 6 0 4.894565 5.980236 2.920174 13 6 0 4.414740 7.548958 4.827987 14 6 0 2.915063 7.316998 5.135232 15 6 0 2.014599 8.094474 4.123519 16 6 0 1.193858 7.391048 3.236697 17 6 0 0.433593 8.105347 2.323397 18 6 0 0.416620 9.500909 2.307421 19 6 0 1.256342 10.198343 3.160843 20 6 0 2.045555 9.486267 4.024508 21 6 0 2.563438 7.842089 6.471010 22 6 0 2.206554 7.121616 7.593472 23 6 0 1.769029 5.504591 9.340602 24 6 0 1.643034 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068314 26 6 0 1.069412 6.427816 12.128634 27 6 0 0.715337 6.893326 13.384766 28 6 0 0.558093 8.269108 13.595887 29 6 0 0.758909 9.171610 12.542472 30 6 0 1.112229 8.695749 11.291223 31 6 0 0.191973 8.753363 14.890237 32 1 0 5.338793 7.900891 0.486261 33 1 0 4.803965 5.067572 3.491063 34 1 0 1.168698 6.308302 3.199125 35 1 0 -0.299782 9.996151 1.651417 36 1 0 2.577587 8.920122 6.596197 37 1 0 1.618284 4.621557 9.947181 38 1 0 1.190635 5.359522 11.987071 39 1 0 0.561361 6.197747 14.202203 40 1 0 0.636788 10.236143 12.709734 41 1 0 1.268959 9.385412 10.469564 42 1 0 4.668681 8.597145 4.970089 43 1 0 4.999633 6.932022 5.514436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059741 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440844 4.571781 0.966537 0.000000 6 N 6.810787 5.668442 5.610933 4.194243 4.765953 7 N 6.491200 5.410785 3.612410 4.005749 4.648607 8 N 5.287135 5.479078 3.704565 2.858792 3.632400 9 N 2.601545 7.616908 4.740660 4.200533 4.262850 10 N 9.340491 14.576427 11.584414 11.709465 11.636108 11 C 7.241716 5.501651 4.854200 4.595994 5.169897 12 C 5.541626 5.628141 4.973867 3.035258 3.737642 13 C 4.252741 5.830450 2.983289 2.349550 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525693 3.617749 2.362372 2.463963 2.523065 16 C 5.027395 2.346010 3.632067 2.790900 2.478323 17 C 6.310920 1.347013 4.090148 4.177294 3.810406 18 C 7.048340 2.372372 3.624479 5.064292 4.818842 19 C 6.718623 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641752 4.177502 2.861061 2.989122 23 C 1.680987 8.371731 6.593053 4.419269 4.366162 24 C 2.560208 8.510921 6.059648 4.890891 4.877309 25 C 3.989391 9.733935 7.067454 6.350243 6.312804 26 C 4.673176 10.797483 8.420459 7.290404 7.217606 27 C 6.051891 11.973053 9.437655 8.631502 8.551418 28 C 6.758137 12.188880 9.294854 9.125887 9.064682 29 C 6.313447 11.264523 8.093247 8.402058 8.370619 30 C 5.006579 10.010695 6.888921 7.019506 7.004377 31 C 8.181891 13.496682 10.540608 10.550578 10.481938 32 H 8.287625 5.793873 5.429304 5.613607 6.125595 33 H 4.976715 6.014262 5.568014 2.731050 3.430609 34 H 4.736274 2.554480 4.532870 2.450178 1.971181 35 H 8.039487 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414236 9.140202 7.660981 5.190522 5.092233 38 H 4.382367 10.826043 8.803655 7.130589 7.041769 39 H 6.736332 12.822203 10.463094 9.411839 9.314356 40 H 7.149936 11.628959 8.228966 9.037174 9.019209 41 H 4.963955 9.352676 5.950295 6.595649 6.613788 42 H 4.915892 6.231132 2.319026 3.301511 4.064145 43 H 3.897581 6.723786 3.877103 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929590 6.025713 0.000000 10 N 15.552056 14.357198 13.523197 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516786 12 C 1.320105 2.205808 1.345778 6.787180 14.304058 13 C 3.592297 2.430270 1.440379 4.668424 12.104341 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484970 3.304202 2.947658 4.639153 12.053415 16 C 4.470652 3.855158 3.565074 5.562711 12.891938 17 C 5.183069 4.477090 4.553505 6.595230 13.669202 18 C 5.880434 4.693094 5.039287 6.837683 13.649327 19 C 5.869489 4.232943 4.611762 6.139571 12.896609 20 C 5.192119 3.494932 3.581879 5.041262 12.115030 21 C 5.764518 4.599175 3.765620 2.377565 9.926286 22 C 6.732482 5.833799 4.842911 1.341949 8.896676 23 C 8.441605 7.955572 6.796510 2.303928 7.769450 24 C 8.857449 8.011280 6.991075 1.335947 6.853958 25 C 10.280558 9.321502 8.355861 2.435663 5.383672 26 C 11.270644 10.483975 9.437991 3.713745 4.829004 27 C 12.590903 11.707834 10.706651 4.855438 3.506360 28 C 13.002579 11.894536 11.009374 5.056437 2.591693 29 C 12.161919 10.889829 10.103831 4.214261 3.508034 30 C 10.792635 9.567362 8.752556 2.829886 4.828951 31 C 14.407082 13.246942 12.392110 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574545 13.992126 34 H 4.291800 4.220687 3.696657 5.770241 13.117496 35 H 6.712226 5.591918 6.049152 7.761968 14.317247 36 H 6.271096 4.752630 4.175314 2.554845 9.726227 37 H 9.156258 8.851449 7.640343 3.340646 7.706741 38 H 11.113747 10.541389 9.410490 4.073098 5.627620 39 H 13.385473 12.611206 11.562161 5.818471 3.488823 40 H 12.663994 11.238450 10.557995 4.853345 3.490832 41 H 10.203413 8.824247 8.115152 2.468837 5.647671 42 H 4.204827 2.496776 2.051474 4.772337 11.978531 43 H 3.976989 3.229433 2.076833 4.559675 11.819922 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548301 0.000000 15 C 4.177895 3.769914 2.560184 1.561687 0.000000 16 C 4.344723 3.973137 3.596001 2.563682 1.398170 17 C 4.845633 4.977199 4.736251 3.832180 2.395859 18 C 5.237752 5.729101 5.113544 4.359839 2.798179 19 C 5.075359 5.575573 4.446806 3.866745 2.434741 20 C 4.529483 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423971 22 C 6.825364 5.510705 3.564633 2.565756 3.608860 23 C 8.804515 7.156613 5.616308 4.720524 5.829729 24 C 9.012895 7.592364 5.670564 4.786021 5.750350 25 C 10.377929 9.017949 6.991404 6.156783 7.027241 26 C 11.482014 9.981376 8.108491 7.287300 8.231220 27 C 12.749632 11.305192 9.345261 8.548281 9.428760 28 C 13.017846 11.747969 9.605645 8.834280 9.585283 29 C 12.061894 10.948842 8.689728 7.934469 8.579962 30 C 10.717958 9.578859 7.348137 6.561051 7.249260 31 C 14.392291 13.156254 10.978671 10.229295 10.939758 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495389 3.750671 3.837865 2.795669 2.181849 35 H 6.026685 6.687194 6.189190 5.445186 3.883816 36 H 5.947935 5.246376 2.895132 2.195067 2.666981 37 H 9.627931 7.871395 6.526561 5.665854 6.792147 38 H 11.451977 9.813919 8.151132 7.331648 8.366261 39 H 13.615024 12.087520 10.224980 9.434119 10.358056 40 H 12.455935 11.492471 9.144168 8.431194 8.955902 41 H 10.017083 9.040660 6.715347 5.953410 6.518802 42 H 3.744260 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765344 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541182 4.669929 4.969505 4.268213 2.992807 22 C 4.481030 5.646663 6.066896 5.478809 4.284273 23 C 6.414608 7.601874 8.201536 7.777119 6.647636 24 C 6.526740 7.604437 7.972059 7.378915 6.293453 25 C 7.832306 8.819823 9.068325 8.414723 7.409748 26 C 8.944822 9.968001 10.311462 9.730010 8.716871 27 C 10.171529 11.131139 11.384036 10.758458 9.803430 28 C 10.415758 11.274367 11.356355 10.634832 9.762444 29 C 9.484568 10.279700 10.246066 9.450745 8.620335 30 C 8.159920 9.012825 9.046593 8.269319 7.368932 31 C 11.775596 12.585856 12.607004 11.865898 11.047035 32 H 5.000532 5.241933 5.486754 5.394263 5.087045 33 H 4.300712 5.449007 6.348565 6.246558 5.236245 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896305 2.686478 37 H 7.271920 8.465363 9.144288 8.791242 7.676329 38 H 8.983104 10.074684 10.556789 10.065824 9.009068 39 H 11.048364 12.031679 12.345755 11.764327 10.798271 40 H 9.906731 10.604602 10.430588 9.569044 8.830633 41 H 7.503165 8.288331 8.207338 7.353803 6.492458 42 H 4.066168 5.018249 5.097707 4.181060 2.926680 43 H 4.459005 5.692815 6.155334 5.497316 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597216 7.805807 9.843008 10.006240 11.351957 33 H 4.647363 5.272134 6.604462 7.213973 8.658968 34 H 3.873375 4.587909 6.222868 6.566110 7.934734 35 H 6.005538 7.060644 9.142082 8.880143 9.914656 36 H 1.085371 2.089700 4.455489 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712818 2.746668 2.167436 39 H 8.153743 6.872810 5.057083 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477271 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888623 6.088781 5.900619 7.096789 43 H 2.770974 3.487066 5.207101 5.385787 6.700976 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487690 13.739103 13.958974 12.959254 11.629395 33 H 9.508143 10.859817 11.418613 10.730033 9.361361 34 H 8.930861 10.212496 10.597654 9.780828 8.437128 35 H 11.152569 12.179059 12.099132 10.973412 9.829073 36 H 6.252523 7.325336 7.314221 6.223265 4.923503 37 H 2.884886 4.218203 5.267038 5.308205 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300933 9.451916 9.560801 8.541505 7.253606 43 H 7.710284 8.960959 9.317990 8.508395 7.182890 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837316 4.164441 0.000000 34 H 11.983923 5.223568 3.852247 0.000000 35 H 13.306115 6.127090 7.329627 4.260524 0.000000 36 H 8.631921 6.781917 5.425934 4.510729 5.821335 37 H 6.598483 10.682005 7.213110 6.970187 10.069010 38 H 4.576445 12.487369 9.237074 8.839042 11.425647 39 H 2.672267 14.623666 11.576074 11.020381 13.141220 40 H 2.674152 13.303215 11.360607 10.303521 11.100502 41 H 4.593662 10.882724 8.935295 7.895438 8.977397 42 H 10.884606 4.586778 3.829323 4.541476 6.136484 43 H 10.692826 5.131888 2.758351 4.519486 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607801 2.211024 0.000000 39 H 8.326333 4.659042 2.450595 0.000000 40 H 6.547820 6.333925 4.960889 4.306018 0.000000 41 H 4.114848 4.805125 4.303109 4.959284 2.478254 42 H 2.668560 7.062696 8.474493 10.385524 8.879447 43 H 3.314975 6.034982 7.673084 9.783389 9.040130 41 42 43 41 H 0.000000 42 H 6.513347 0.000000 43 H 6.670108 1.782829 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): 0.3167416 0.0585090 0.0553886 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 2805.6458903386 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000004 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2653 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2381 1525. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 4 cycles NFock= 4 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 0.000000219 0.000000066 0.000000196 2 9 -0.000001524 -0.000000483 0.000000723 3 9 -0.000000593 -0.000000196 -0.000000456 4 8 -0.000000525 -0.000000174 -0.000000012 5 1 -0.000000545 -0.000000172 0.000000277 6 7 -0.000001487 -0.000000500 -0.000000707 7 7 -0.000001231 -0.000000414 -0.000000815 8 7 -0.000000973 -0.000000322 -0.000000688 9 7 0.000000531 0.000000158 0.000000070 10 7 0.000002553 0.000000823 0.000000481 11 6 -0.000001537 -0.000000503 -0.000000824 12 6 -0.000001129 -0.000000365 -0.000000620 13 6 -0.000000581 -0.000000203 -0.000000641 14 6 -0.000000507 -0.000000161 -0.000000178 15 6 -0.000000791 -0.000000247 -0.000000010 16 6 -0.000001030 -0.000000319 0.000000291 17 6 -0.000001295 -0.000000418 0.000000437 18 6 -0.000001302 -0.000000444 0.000000307 19 6 -0.000001040 -0.000000303 0.000000022 20 6 -0.000000783 -0.000000284 -0.000000126 21 6 -0.000000132 -0.000000046 -0.000000118 22 6 0.000000186 0.000000084 0.000000015 23 6 0.000000681 0.000000227 0.000000300 24 6 0.000000779 0.000000266 0.000000204 25 6 0.000001167 0.000000379 0.000000282 26 6 0.000001472 0.000000492 0.000000401 27 6 0.000001831 0.000000551 0.000000462 28 6 0.000001894 0.000000602 0.000000358 29 6 0.000001590 0.000000543 0.000000212 30 6 0.000001230 0.000000387 0.000000191 31 6 0.000002223 0.000000765 0.000000529 32 1 -0.000001802 -0.000000594 -0.000000924 33 1 -0.000000971 -0.000000320 -0.000000514 34 1 -0.000001045 -0.000000335 0.000000396 35 1 -0.000001468 -0.000000466 0.000000466 36 1 -0.000000083 -0.000000034 -0.000000237 37 1 0.000000847 0.000000275 0.000000426 38 1 0.000001427 0.000000467 0.000000483 39 1 0.000002052 0.000000673 0.000000589 40 1 0.000001632 0.000000536 0.000000195 41 1 0.000001000 0.000000328 0.000000090 42 1 -0.000000544 -0.000000184 -0.000000795 43 1 -0.000000396 -0.000000135 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002553 RMS 0.000000792 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 0.000000013 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 25 113 Trust test= 0.00D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00065 0.00249 0.00372 0.00518 0.00670 Eigenvalues --- 0.01142 0.01494 0.01563 0.01716 0.01792 Eigenvalues --- 0.01800 0.01849 0.01962 0.02074 0.02082 Eigenvalues --- 0.02106 0.02126 0.02139 0.02146 0.02178 Eigenvalues --- 0.02182 0.02191 0.02211 0.02220 0.02269 Eigenvalues --- 0.02409 0.02431 0.02484 0.02509 0.02513 Eigenvalues --- 0.02565 0.03864 0.04874 0.04997 0.05507 Eigenvalues --- 0.05657 0.06256 0.06780 0.07026 0.07428 Eigenvalues --- 0.07746 0.08534 0.09317 0.11356 0.12787 Eigenvalues --- 0.14978 0.15682 0.15730 0.15865 0.15999 Eigenvalues --- 0.16001 0.16004 0.16015 0.16059 0.16143 Eigenvalues --- 0.16225 0.16335 0.19069 0.21654 0.22075 Eigenvalues --- 0.22707 0.22992 0.23283 0.23717 0.23826 Eigenvalues --- 0.23842 0.24145 0.24267 0.24819 0.24965 Eigenvalues --- 0.25108 0.25310 0.25863 0.26304 0.26423 Eigenvalues --- 0.27678 0.28649 0.32080 0.33789 0.34300 Eigenvalues --- 0.34452 0.34643 0.34983 0.35240 0.35354 Eigenvalues --- 0.35365 0.35379 0.35452 0.35563 0.35839 Eigenvalues --- 0.35924 0.36047 0.36494 0.36567 0.40030 Eigenvalues --- 0.40382 0.40887 0.41411 0.42129 0.42561 Eigenvalues --- 0.43360 0.44151 0.44889 0.45740 0.45933 Eigenvalues --- 0.46705 0.46787 0.47011 0.48082 0.48873 Eigenvalues --- 0.49767 0.50638 0.51918 0.52346 0.52627 Eigenvalues --- 0.53608 0.54056 0.54567 0.55830 0.57269 Eigenvalues --- 0.60122 0.66584 1.26658 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-4.20081015D-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= 6.50659742D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59569 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 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0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00001 0.00001 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 -0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 -0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 -0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 -0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 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0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00001 0.00001 -3.08020 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92507 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16569 -0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 -0.00001 -0.00001 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 -0.00000 0.00000 -0.00001 -0.00001 2.00499 D42 -1.08076 -0.00000 0.00000 -0.00001 -0.00001 -1.08077 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00001 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-3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05060 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06273 D70 -0.04073 -0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00001 -0.00001 0.08283 D72 -3.11796 -0.00000 0.00000 -0.00001 -0.00001 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00001 -0.00001 0.01649 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 0.00001 0.00001 -3.13204 D78 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00019 D79 -3.09282 0.00000 0.00000 0.00007 0.00007 -3.09276 D80 0.04958 0.00000 0.00000 0.00006 0.00006 0.04964 D81 0.05906 0.00000 0.00000 0.00007 0.00007 0.05913 D82 -3.08173 0.00000 0.00000 0.00006 0.00006 -3.08166 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-7.099679D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200611 5.357084 7.722676 2 9 0 -0.350300 7.417689 1.470707 3 9 0 2.953026 10.149582 4.813957 4 8 0 2.730488 5.925541 5.047782 5 1 0 1.785836 5.732441 4.980414 6 7 0 5.157766 6.088606 1.631146 7 7 0 4.905922 8.150328 2.525118 8 7 0 4.746075 7.199305 3.470561 9 7 0 1.883063 7.727622 8.746274 10 7 0 -0.105835 9.147181 15.942178 11 6 0 5.151241 7.434019 1.443949 12 6 0 4.894551 5.980219 2.920195 13 6 0 4.414719 7.548947 4.828001 14 6 0 2.915035 7.317001 5.135230 15 6 0 2.014593 8.094485 4.123505 16 6 0 1.193864 7.391066 3.236666 17 6 0 0.433619 8.105372 2.323354 18 6 0 0.416656 9.500933 2.307380 19 6 0 1.256368 10.198361 3.160818 20 6 0 2.045559 9.486278 4.024497 21 6 0 2.563407 7.842093 6.471006 22 6 0 2.206525 7.121620 7.593468 23 6 0 1.769010 5.504593 9.340600 24 6 0 1.643021 6.851168 9.725542 25 6 0 1.270526 7.320970 11.068318 26 6 0 1.069495 6.427818 12.128657 27 6 0 0.715431 6.893325 13.384793 28 6 0 0.558114 8.269101 13.595900 29 6 0 0.758845 9.171600 12.542467 30 6 0 1.112156 8.695742 11.291213 31 6 0 0.192005 8.753352 14.890254 32 1 0 5.338827 7.900868 0.486287 33 1 0 4.803935 5.067555 3.491083 34 1 0 1.168700 6.308320 3.199092 35 1 0 -0.299728 9.996182 1.651361 36 1 0 2.577557 8.920126 6.596194 37 1 0 1.618263 4.621560 9.947180 38 1 0 1.190783 5.359530 11.987105 39 1 0 0.561522 6.197748 14.202245 40 1 0 0.636667 10.236128 12.709718 41 1 0 1.268821 9.385403 10.469540 42 1 0 4.668668 8.597132 4.970106 43 1 0 4.999599 6.932005 5.514457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059770 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785493 4.951083 4.236357 0.000000 5 H 2.798737 4.440854 4.571780 0.966537 0.000000 6 N 6.810773 5.668421 5.610944 4.194243 4.765959 7 N 6.491189 5.410768 3.612424 4.005749 4.648612 8 N 5.287121 5.479064 3.704575 2.858792 3.632404 9 N 2.601546 7.616945 4.740657 4.200532 4.262851 10 N 9.340489 14.576501 11.584417 11.709464 11.636113 11 C 7.241704 5.501630 4.854214 4.595994 5.169904 12 C 5.541610 5.628126 4.973877 3.035257 3.737648 13 C 4.252726 5.830442 2.983295 2.349550 3.199054 14 C 3.323636 4.909305 2.850996 1.406366 1.951894 15 C 4.525705 3.617749 2.362373 2.463963 2.523069 16 C 5.027416 2.346010 3.632067 2.790899 2.478331 17 C 6.310944 1.347013 4.090148 4.177292 3.810414 18 C 7.048363 2.372372 3.624479 5.064292 4.818848 19 C 6.718638 3.629048 2.369366 4.898025 4.851361 20 C 5.545342 4.067069 1.373577 3.767637 3.882335 21 C 2.805988 5.802827 2.867424 2.393043 2.697612 22 C 1.769271 6.641778 4.177499 2.861060 2.989122 23 C 1.680986 8.371776 6.593050 4.419267 4.366167 24 C 2.560208 8.510968 6.059646 4.890890 4.877313 25 C 3.989390 9.733991 7.067452 6.350242 6.312808 26 C 4.673175 10.797572 8.420454 7.290403 7.217622 27 C 6.051889 11.973145 9.437652 8.631501 8.551433 28 C 6.758136 12.188947 9.294855 9.125887 9.064686 29 C 6.313446 11.264558 8.093252 8.402058 8.370613 30 C 5.006579 10.010721 6.888926 7.019505 7.004369 31 C 8.181889 13.496753 10.540610 10.550577 10.481943 32 H 8.287615 5.793851 5.429318 5.613607 6.125602 33 H 4.976696 6.014248 5.568021 2.731050 3.430613 34 H 4.736296 2.554481 4.532869 2.450175 1.971193 35 H 8.039514 2.585308 4.539378 6.106390 5.797556 36 H 3.755839 6.091000 2.197477 3.374687 3.660451 37 H 2.414237 9.140250 7.660979 5.190521 5.092239 38 H 4.382364 10.826153 8.803645 7.130587 7.041795 39 H 6.736330 12.822314 10.463088 9.411838 9.314377 40 H 7.149935 11.628975 8.228976 9.037174 9.019197 41 H 4.963955 9.352671 5.950305 6.595648 6.613769 42 H 4.915878 6.231125 2.319033 3.301511 4.064146 43 H 3.897556 6.723780 3.877107 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002194 6.929585 6.025704 0.000000 10 N 15.552041 14.357190 13.523183 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005694 15.516778 12 C 1.320104 2.205808 1.345778 6.787171 14.304040 13 C 3.592297 2.430270 1.440379 4.668412 12.104325 14 C 4.337902 3.386849 2.477434 3.777992 11.369492 15 C 4.484968 3.304201 2.947656 4.639169 12.053439 16 C 4.470639 3.855147 3.565064 5.562738 12.891981 17 C 5.183055 4.477078 4.553495 6.595262 13.669262 18 C 5.880424 4.693086 5.039281 6.837715 13.649390 19 C 5.869488 4.232942 4.611760 6.139594 12.896655 20 C 5.192122 3.494936 3.581882 5.041276 12.115056 21 C 5.764517 4.599176 3.765619 2.377565 9.926288 22 C 6.732476 5.833795 4.842904 1.341949 8.896676 23 C 8.441588 7.955559 6.796493 2.303928 7.769448 24 C 8.857436 8.011270 6.991060 1.335947 6.853958 25 C 10.280544 9.321492 8.355846 2.435663 5.383671 26 C 11.270615 10.483948 9.437958 3.713744 4.829004 27 C 12.590875 11.707810 10.706620 4.855437 3.506360 28 C 13.002565 11.894527 11.009358 5.056437 2.591693 29 C 12.161919 10.889836 10.103832 4.214263 3.508034 30 C 10.792637 9.567370 8.752559 2.829888 4.828951 31 C 14.407068 13.246934 12.392095 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955429 16.434178 33 H 2.151071 3.232179 2.132633 6.574533 13.992103 34 H 4.291781 4.220672 3.696642 5.770265 13.117538 35 H 6.712213 5.591907 6.049144 7.762006 14.317326 36 H 6.271099 4.752634 4.175318 2.554846 9.726230 37 H 9.156240 8.851436 7.640325 3.340646 7.706735 38 H 11.113703 10.541348 9.410441 4.073094 5.627621 39 H 13.385436 12.611172 11.562121 5.818470 3.488823 40 H 12.664005 11.238468 10.558009 4.853348 3.490832 41 H 10.203429 8.824271 8.115173 2.468841 5.647671 42 H 4.204827 2.496775 2.051474 4.772326 11.978514 43 H 3.976989 3.229432 2.076833 4.559654 11.819890 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317390 3.257583 1.548302 0.000000 15 C 4.177894 3.769912 2.560182 1.561687 0.000000 16 C 4.344711 3.973126 3.595995 2.563681 1.398169 17 C 4.845619 4.977188 4.736245 3.832179 2.395859 18 C 5.237742 5.729094 5.113540 4.359839 2.798180 19 C 5.075358 5.575571 4.446805 3.866744 2.434741 20 C 4.529487 4.650665 3.164141 2.587562 1.395653 21 C 5.668749 4.637787 2.492540 1.477722 2.423976 22 C 6.825359 5.510696 3.564623 2.565755 3.608871 23 C 8.804502 7.156593 5.616289 4.720523 5.829745 24 C 9.012885 7.592348 5.670547 4.786020 5.750367 25 C 10.377919 9.017932 6.991386 6.156783 7.027261 26 C 11.481989 9.981341 8.108454 7.287297 8.231248 27 C 12.749608 11.305159 9.345226 8.548278 9.428789 28 C 13.017837 11.747951 9.605627 8.834281 9.585306 29 C 12.061899 10.948840 8.689729 7.934473 8.579976 30 C 10.717964 9.578859 7.348141 6.561055 7.249272 31 C 14.392282 13.156236 10.978654 10.229297 10.939782 32 H 1.081783 3.132121 4.452899 5.275257 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164456 34 H 4.495371 3.750654 3.837856 2.795667 2.181848 35 H 6.026671 6.687184 6.189185 5.445186 3.883816 36 H 5.947940 5.246379 2.895135 2.195067 2.666983 37 H 9.627917 7.871375 6.526542 5.665853 6.792163 38 H 11.451937 9.813869 8.151079 7.331640 8.366293 39 H 13.614991 12.087478 10.224935 9.434114 10.358090 40 H 12.455951 11.492480 9.144182 8.431200 8.955912 41 H 10.017104 9.040676 6.715371 5.953417 6.518804 42 H 3.744260 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394990 2.720136 2.366862 1.369608 0.000000 21 C 3.541190 4.669939 4.969515 4.268219 2.992811 22 C 4.481050 5.646686 6.066918 5.478824 4.284282 23 C 6.414638 7.601911 8.201572 7.777143 6.647649 24 C 6.526771 7.604476 7.972098 7.378942 6.293469 25 C 7.832341 8.819870 9.068373 8.414757 7.409767 26 C 8.944877 9.968073 10.311534 9.730059 8.716897 27 C 10.171584 11.131213 11.384111 10.758510 9.803458 28 C 10.415798 11.274422 11.356413 10.634874 9.762467 29 C 9.484591 10.279731 10.246100 9.450772 8.620352 30 C 8.159938 9.012849 9.046619 8.269340 7.368945 31 C 11.775639 12.585914 12.607065 11.865943 11.047060 32 H 5.000520 5.241917 5.486743 5.394262 5.087049 33 H 4.300703 5.448998 6.348559 6.246557 5.236246 34 H 1.083690 2.129942 3.399044 3.891216 3.398469 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941961 4.849479 4.837433 3.896309 2.686479 37 H 7.271951 8.465403 9.144326 8.791267 7.676343 38 H 8.983170 10.074772 10.556874 10.065880 9.009097 39 H 11.048429 12.031767 12.345843 11.764387 10.798303 40 H 9.906743 10.604617 10.430607 9.569062 8.830646 41 H 7.503164 8.288328 8.207338 7.353807 6.492463 42 H 4.066161 5.018243 5.097703 4.181058 2.926680 43 H 4.459000 5.692811 6.155331 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726747 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165192 3.797339 2.477014 1.401699 31 C 8.794184 7.743638 6.621181 5.691925 4.221625 32 H 6.597218 7.805804 9.842997 10.006232 11.351949 33 H 4.647361 5.272124 6.604439 7.213953 8.658947 34 H 3.873382 4.587928 6.222898 6.566141 7.934768 35 H 6.005549 7.060669 9.142124 8.880190 9.914713 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943585 38 H 6.202787 4.841564 2.712818 2.746666 2.167436 39 H 8.153739 6.872809 5.057082 4.651609 3.403793 40 H 6.954513 6.191980 5.917818 4.623419 3.405013 41 H 4.477280 3.778332 4.072515 2.667565 2.149516 42 H 2.693494 3.888614 6.088762 5.900601 7.096771 43 H 2.770970 3.487048 5.207069 5.385757 6.700944 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487668 13.739083 13.958968 12.959262 11.629403 33 H 9.508104 10.859779 11.418591 10.730027 9.361357 34 H 8.930915 10.212550 10.597693 9.780849 8.437144 35 H 11.152656 12.179150 12.099203 10.973454 9.829106 36 H 6.252520 7.325334 7.314224 6.223272 4.923511 37 H 2.884884 4.218199 5.267032 5.308199 4.319899 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300893 9.451878 9.560784 8.541509 7.253613 43 H 7.710224 8.960903 9.317958 8.508390 7.182889 31 32 33 34 35 31 C 0.000000 32 H 15.319621 0.000000 33 H 12.837293 4.164441 0.000000 34 H 11.983964 5.223551 3.852232 0.000000 35 H 13.306191 6.127074 7.329619 4.260525 0.000000 36 H 8.631924 6.781922 5.425936 4.510733 5.821343 37 H 6.598477 10.681992 7.213085 6.970219 10.069055 38 H 4.576446 12.487334 9.237019 8.839110 11.425751 39 H 2.672267 14.623637 11.576026 11.020447 13.141329 40 H 2.674152 13.303233 11.360611 10.303530 11.100525 41 H 4.593663 10.882745 8.935306 7.895434 8.977398 42 H 10.884589 4.586778 3.829323 4.541467 6.136479 43 H 10.692794 5.131887 2.758351 4.519478 7.238477 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607792 2.211026 0.000000 39 H 8.326329 4.659039 2.450596 0.000000 40 H 6.547831 6.333918 4.960889 4.306018 0.000000 41 H 4.114861 4.805119 4.303109 4.959284 2.478255 42 H 2.668564 7.062677 8.474434 10.385474 8.879467 43 H 3.314976 6.034950 7.673000 9.783318 9.040142 41 42 43 41 H 0.000000 42 H 6.513380 0.000000 43 H 6.670136 1.782829 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): 0.3167427 0.0585089 0.0553884 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 2805.6454222488 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000066 0.000038 -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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 903 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1711 224. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 6 cycles NFock= 6 Conv=0.20D-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 0.000000236 0.000000090 0.000000207 2 9 -0.000001532 -0.000000493 0.000000706 3 9 -0.000000636 -0.000000249 -0.000000502 4 8 -0.000000513 -0.000000159 -0.000000007 5 1 -0.000000570 -0.000000168 0.000000259 6 7 -0.000001390 -0.000000493 -0.000000714 7 7 -0.000001278 -0.000000386 -0.000000836 8 7 -0.000000876 -0.000000337 -0.000000736 9 7 0.000000516 0.000000168 0.000000051 10 7 0.000002551 0.000000830 0.000000497 11 6 -0.000001576 -0.000000502 -0.000000809 12 6 -0.000001263 -0.000000369 -0.000000585 13 6 -0.000000604 -0.000000198 -0.000000596 14 6 -0.000000505 -0.000000205 -0.000000209 15 6 -0.000000752 -0.000000270 0.000000039 16 6 -0.000001034 -0.000000326 0.000000293 17 6 -0.000001283 -0.000000384 0.000000457 18 6 -0.000001281 -0.000000455 0.000000316 19 6 -0.000001071 -0.000000304 0.000000011 20 6 -0.000000709 -0.000000221 -0.000000093 21 6 -0.000000098 0.000000000 -0.000000200 22 6 0.000000154 0.000000016 0.000000072 23 6 0.000000690 0.000000238 0.000000259 24 6 0.000000814 0.000000242 0.000000278 25 6 0.000001164 0.000000390 0.000000237 26 6 0.000001467 0.000000499 0.000000404 27 6 0.000001812 0.000000624 0.000000476 28 6 0.000001890 0.000000608 0.000000378 29 6 0.000001586 0.000000501 0.000000292 30 6 0.000001236 0.000000376 0.000000194 31 6 0.000002244 0.000000724 0.000000429 32 1 -0.000001803 -0.000000597 -0.000000927 33 1 -0.000000972 -0.000000323 -0.000000517 34 1 -0.000001060 -0.000000344 0.000000394 35 1 -0.000001483 -0.000000461 0.000000484 36 1 -0.000000080 -0.000000022 -0.000000218 37 1 0.000000835 0.000000271 0.000000404 38 1 0.000001396 0.000000470 0.000000494 39 1 0.000002045 0.000000668 0.000000576 40 1 0.000001643 0.000000527 0.000000185 41 1 0.000001009 0.000000335 0.000000090 42 1 -0.000000537 -0.000000176 -0.000000802 43 1 -0.000000381 -0.000000136 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002551 RMS 0.000000793 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 0.000000019 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 25 114 DE= 9.09D-12 DEPred=-7.10D-12 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00065 0.00261 0.00372 0.00517 0.00676 Eigenvalues --- 0.01146 0.01498 0.01564 0.01717 0.01790 Eigenvalues --- 0.01800 0.01849 0.01966 0.02074 0.02082 Eigenvalues --- 0.02110 0.02125 0.02139 0.02147 0.02180 Eigenvalues --- 0.02184 0.02191 0.02211 0.02220 0.02274 Eigenvalues --- 0.02410 0.02431 0.02483 0.02509 0.02514 Eigenvalues --- 0.02574 0.03870 0.04876 0.04999 0.05484 Eigenvalues --- 0.05549 0.06264 0.06787 0.07029 0.07409 Eigenvalues --- 0.07745 0.08535 0.09312 0.11337 0.12779 Eigenvalues --- 0.14981 0.15690 0.15729 0.15871 0.16000 Eigenvalues --- 0.16001 0.16004 0.16016 0.16061 0.16149 Eigenvalues --- 0.16226 0.16347 0.19071 0.21658 0.22076 Eigenvalues --- 0.22688 0.22989 0.23278 0.23722 0.23820 Eigenvalues --- 0.23842 0.24147 0.24276 0.24829 0.24963 Eigenvalues --- 0.25108 0.25310 0.25863 0.26341 0.26428 Eigenvalues --- 0.27680 0.28646 0.32070 0.33797 0.34297 Eigenvalues --- 0.34441 0.34634 0.34983 0.35242 0.35354 Eigenvalues --- 0.35364 0.35378 0.35452 0.35564 0.35838 Eigenvalues --- 0.35924 0.36049 0.36499 0.36569 0.40032 Eigenvalues --- 0.40374 0.40873 0.41425 0.42129 0.42563 Eigenvalues --- 0.43356 0.44146 0.44897 0.45743 0.45941 Eigenvalues --- 0.46699 0.46784 0.47015 0.48083 0.48884 Eigenvalues --- 0.49765 0.50622 0.51912 0.52378 0.52647 Eigenvalues --- 0.53598 0.54048 0.54572 0.55832 0.57263 Eigenvalues --- 0.60122 0.66570 1.26647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-6.19371807D-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= 6.50505181D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 -0.00001 -0.00001 1.84575 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 -0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 -0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 -0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 -0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 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2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86444 0.00000 0.00000 0.00001 0.00001 -2.86443 D6 -0.76031 0.00000 0.00000 0.00001 0.00001 -0.76030 D7 1.31301 -0.00000 0.00000 0.00001 0.00001 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08020 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92507 0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04185 0.00000 0.00000 0.00001 0.00001 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00499 0.00000 0.00000 0.00001 0.00001 2.00500 D42 -1.08077 -0.00000 0.00000 0.00001 0.00001 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17956 D44 1.01785 0.00000 0.00000 0.00001 0.00001 1.01786 D45 0.10033 -0.00000 0.00000 -0.00001 -0.00001 0.10032 D46 -3.03403 0.00000 0.00000 -0.00001 -0.00001 -3.03404 D47 -1.94735 -0.00000 0.00000 -0.00002 -0.00002 -1.94737 D48 1.20147 -0.00000 0.00000 -0.00001 -0.00001 1.20146 D49 2.23811 -0.00000 0.00000 -0.00002 -0.00002 2.23809 D50 -0.89625 -0.00000 0.00000 -0.00001 -0.00001 -0.89626 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08283 0.00000 0.00000 0.00001 0.00001 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09276 -0.00000 0.00000 -0.00005 -0.00005 -3.09280 D80 0.04964 -0.00000 0.00000 -0.00004 -0.00004 0.04959 D81 0.05913 -0.00000 0.00000 -0.00005 -0.00005 0.05908 D82 -3.08166 -0.00000 0.00000 -0.00004 -0.00004 -3.08171 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 -0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13514 -0.00000 0.00000 -0.00001 -0.00001 -3.13515 D87 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13671 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 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 0.000039 0.000004 NO Predicted change in Energy=-4.615895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200637 5.357081 7.722680 2 9 0 -0.350334 7.417668 1.470759 3 9 0 2.953035 10.149578 4.813952 4 8 0 2.730521 5.925537 5.047785 5 1 0 1.785870 5.732431 4.980419 6 7 0 5.157763 6.088620 1.631125 7 7 0 4.905913 8.150340 2.525100 8 7 0 4.746082 7.199315 3.470545 9 7 0 1.883082 7.727619 8.746274 10 7 0 -0.105871 9.147193 15.942159 11 6 0 5.151226 7.434033 1.443929 12 6 0 4.894560 5.980231 2.920176 13 6 0 4.414738 7.548955 4.827988 14 6 0 2.915059 7.316998 5.135231 15 6 0 2.014599 8.094477 4.123518 16 6 0 1.193858 7.391054 3.236694 17 6 0 0.433597 8.105355 2.323393 18 6 0 0.416627 9.500916 2.307417 19 6 0 1.256350 10.198349 3.160841 20 6 0 2.045559 9.486270 4.024507 21 6 0 2.563435 7.842089 6.471009 22 6 0 2.206550 7.121617 7.593471 23 6 0 1.769026 5.504591 9.340601 24 6 0 1.643033 6.851166 9.725541 25 6 0 1.270526 7.320971 11.068314 26 6 0 1.069434 6.427817 12.128639 27 6 0 0.715361 6.893327 13.384772 28 6 0 0.558095 8.269107 13.595888 29 6 0 0.758887 9.171608 12.542468 30 6 0 1.112207 8.695747 11.291218 31 6 0 0.191976 8.753361 14.890239 32 1 0 5.338799 7.900883 0.486264 33 1 0 4.803956 5.067566 3.491065 34 1 0 1.168696 6.308307 3.199121 35 1 0 -0.299772 9.996161 1.651412 36 1 0 2.577586 8.920123 6.596197 37 1 0 1.618278 4.621557 9.947180 38 1 0 1.190676 5.359525 11.987080 39 1 0 0.561403 6.197749 14.202213 40 1 0 0.636750 10.236139 12.709726 41 1 0 1.268919 9.385409 10.469555 42 1 0 4.668681 8.597141 4.970090 43 1 0 4.999629 6.932017 5.514438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059744 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785494 4.951085 4.236357 0.000000 5 H 2.798735 4.440845 4.571781 0.966537 0.000000 6 N 6.810784 5.668440 5.610935 4.194242 4.765952 7 N 6.491198 5.410783 3.612413 4.005749 4.648607 8 N 5.287133 5.479076 3.704566 2.858791 3.632400 9 N 2.601545 7.616912 4.740659 4.200533 4.262851 10 N 9.340490 14.576434 11.584415 11.709464 11.636109 11 C 7.241714 5.501649 4.854203 4.595993 5.169897 12 C 5.541622 5.628139 4.973868 3.035256 3.737641 13 C 4.252739 5.830449 2.983289 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525695 3.617749 2.362372 2.463963 2.523065 16 C 5.027397 2.346010 3.632066 2.790900 2.478323 17 C 6.310922 1.347013 4.090148 4.177294 3.810407 18 C 7.048342 2.372372 3.624479 5.064292 4.818843 19 C 6.718625 3.629048 2.369366 4.898026 4.851358 20 C 5.545334 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802817 2.867426 2.393043 2.697615 22 C 1.769270 6.641755 4.177501 2.861061 2.989122 23 C 1.680987 8.371736 6.593052 4.419268 4.366163 24 C 2.560208 8.510926 6.059648 4.890891 4.877310 25 C 3.989390 9.733941 7.067454 6.350243 6.312805 26 C 4.673176 10.797498 8.420458 7.290404 7.217611 27 C 6.051891 11.973068 9.437655 8.631502 8.551422 28 C 6.758137 12.188887 9.294854 9.125887 9.064683 29 C 6.313447 11.264520 8.093249 8.402058 8.370616 30 C 5.006579 10.010691 6.888923 7.019505 7.004374 31 C 8.181891 13.496689 10.540609 10.550577 10.481939 32 H 8.287623 5.793872 5.429307 5.613607 6.125595 33 H 4.976710 6.014259 5.568014 2.731048 3.430606 34 H 4.736277 2.554480 4.532870 2.450177 1.971182 35 H 8.039490 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090993 2.197481 3.374687 3.660455 37 H 2.414237 9.140207 7.660981 5.190522 5.092234 38 H 4.382367 10.826065 8.803653 7.130589 7.041777 39 H 6.736332 12.822223 10.463093 9.411839 9.314362 40 H 7.149936 11.628951 8.228968 9.037173 9.019205 41 H 4.963955 9.352664 5.950298 6.595649 6.613781 42 H 4.915891 6.231131 2.319026 3.301511 4.064145 43 H 3.897577 6.723786 3.877103 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002200 6.929590 6.025712 0.000000 10 N 15.552054 14.357199 13.523196 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516786 12 C 1.320105 2.205808 1.345778 6.787178 14.304055 13 C 3.592297 2.430270 1.440379 4.668423 12.104340 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484970 3.304203 2.947658 4.639155 12.053417 16 C 4.470651 3.855157 3.565073 5.562714 12.891942 17 C 5.183069 4.477089 4.553504 6.595233 13.669208 18 C 5.880434 4.693094 5.039287 6.837686 13.649333 19 C 5.869491 4.232944 4.611762 6.139574 12.896614 20 C 5.192120 3.494933 3.581880 5.041263 12.115033 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732481 5.833799 4.842910 1.341949 8.896676 23 C 8.441602 7.955570 6.796507 2.303928 7.769450 24 C 8.857447 8.011279 6.991073 1.335947 6.853958 25 C 10.280556 9.321502 8.355859 2.435663 5.383672 26 C 11.270638 10.483970 9.437985 3.713745 4.829004 27 C 12.590897 11.707830 10.706645 4.855438 3.506360 28 C 13.002577 11.894535 11.009372 5.056437 2.591693 29 C 12.161920 10.889833 10.103833 4.214261 3.508034 30 C 10.792637 9.567366 8.752559 2.829886 4.828951 31 C 14.407080 13.246942 12.392108 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434184 33 H 2.151071 3.232179 2.132633 6.574542 13.992122 34 H 4.291798 4.220685 3.696655 5.770243 13.117500 35 H 6.712226 5.591918 6.049152 7.761972 14.317255 36 H 6.271097 4.752631 4.175315 2.554845 9.726228 37 H 9.156254 8.851447 7.640340 3.340646 7.706740 38 H 11.113737 10.541381 9.410479 4.073097 5.627620 39 H 13.385465 12.611199 11.562153 5.818471 3.488823 40 H 12.663999 11.238457 10.558001 4.853346 3.490832 41 H 10.203419 8.824255 8.115160 2.468838 5.647671 42 H 4.204826 2.496775 2.051474 4.772337 11.978530 43 H 3.976989 3.229433 2.076833 4.559672 11.819919 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344722 3.973135 3.596000 2.563682 1.398170 17 C 4.845633 4.977198 4.736250 3.832180 2.395859 18 C 5.237752 5.729100 5.113543 4.359839 2.798179 19 C 5.075361 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423971 22 C 6.825363 5.510703 3.564632 2.565755 3.608861 23 C 8.804513 7.156609 5.616305 4.720524 5.829731 24 C 9.012893 7.592361 5.670562 4.786021 5.750351 25 C 10.377928 9.017946 6.991402 6.156783 7.027243 26 C 11.482009 9.981369 8.108484 7.287299 8.231225 27 C 12.749627 11.305185 9.345255 8.548280 9.428765 28 C 13.017846 11.747966 9.605643 8.834280 9.585285 29 C 12.061897 10.948843 8.689732 7.934470 8.579961 30 C 10.717961 9.578860 7.348141 6.561052 7.249259 31 C 14.392291 13.156251 10.978670 10.229296 10.939760 32 H 1.081783 3.132121 4.452899 5.275256 4.931267 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495387 3.750668 3.837864 2.795669 2.181849 35 H 6.026685 6.687193 6.189189 5.445186 3.883816 36 H 5.947937 5.246376 2.895132 2.195067 2.666981 37 H 9.627929 7.871391 6.526558 5.665853 6.792149 38 H 11.451968 9.813908 8.151121 7.331646 8.366267 39 H 13.615017 12.087511 10.224971 9.434118 10.358062 40 H 12.455941 11.492475 9.144175 8.431195 8.955900 41 H 10.017090 9.040666 6.715357 5.953412 6.518798 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541182 4.669930 4.969506 4.268213 2.992808 22 C 4.481032 5.646665 6.066898 5.478811 4.284274 23 C 6.414611 7.601878 8.201540 7.777122 6.647637 24 C 6.526743 7.604441 7.972064 7.378918 6.293455 25 C 7.832309 8.819828 9.068330 8.414727 7.409751 26 C 8.944831 9.968013 10.311474 9.730018 8.716875 27 C 10.171538 11.131151 11.384048 10.758466 9.803435 28 C 10.415761 11.274372 11.356361 10.634836 9.762447 29 C 9.484567 10.279699 10.246065 9.450745 8.620335 30 C 8.159918 9.012823 9.046591 8.269318 7.368932 31 C 11.775600 12.585862 12.607010 11.865903 11.047038 32 H 5.000532 5.241933 5.486755 5.394265 5.087047 33 H 4.300710 5.449005 6.348564 6.246558 5.236244 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849474 4.837426 3.896305 2.686478 37 H 7.271924 8.465368 9.144292 8.791245 7.676330 38 H 8.983117 10.074702 10.556806 10.065835 9.009074 39 H 11.048375 12.031695 12.345770 11.764338 10.798277 40 H 9.906726 10.604595 10.430581 9.569040 8.830632 41 H 7.503158 8.288321 8.207328 7.353797 6.492456 42 H 4.066166 5.018247 5.097706 4.181059 2.926679 43 H 4.459005 5.692815 6.155333 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548942 4.971855 3.755162 2.420694 30 C 5.105801 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805807 9.843006 10.006239 11.351956 33 H 4.647362 5.272131 6.604457 7.213969 8.658963 34 H 3.873375 4.587911 6.222871 6.566113 7.934737 35 H 6.005539 7.060646 9.142086 8.880148 9.914662 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202792 4.841567 2.712819 2.746668 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954508 6.191978 5.917820 4.623419 3.405013 41 H 4.477274 3.778329 4.072516 2.667565 2.149516 42 H 2.693496 3.888623 6.088779 5.900617 7.096788 43 H 2.770974 3.487064 5.207097 5.385783 6.700972 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487686 13.739099 13.958974 12.959258 11.629399 33 H 9.508134 10.859808 11.418609 10.730033 9.361361 34 H 8.930870 10.212504 10.597657 9.780826 8.437126 35 H 11.152583 12.179073 12.099139 10.973411 9.829070 36 H 6.252522 7.325335 7.314222 6.223267 4.923505 37 H 2.884886 4.218203 5.267037 5.308204 4.319903 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300926 9.451909 9.560801 8.541510 7.253612 43 H 7.710273 8.960949 9.317986 8.508399 7.182894 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837312 4.164441 0.000000 34 H 11.983927 5.223567 3.852244 0.000000 35 H 13.306123 6.127091 7.329626 4.260524 0.000000 36 H 8.631922 6.781919 5.425934 4.510729 5.821335 37 H 6.598482 10.682003 7.213105 6.970190 10.069014 38 H 4.576446 12.487361 9.237061 8.839055 11.425667 39 H 2.672267 14.623660 11.576064 11.020393 13.141239 40 H 2.674152 13.303221 11.360610 10.303516 11.100494 41 H 4.593662 10.882731 8.935299 7.895430 8.977386 42 H 10.884605 4.586778 3.829323 4.541475 6.136482 43 H 10.692822 5.131888 2.758351 4.519486 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607799 2.211025 0.000000 39 H 8.326332 4.659042 2.450595 0.000000 40 H 6.547823 6.333923 4.960889 4.306018 0.000000 41 H 4.114852 4.805123 4.303109 4.959284 2.478254 42 H 2.668561 7.062694 8.474481 10.385514 8.879456 43 H 3.314975 6.034978 7.673066 9.783375 9.040138 41 42 43 41 H 0.000000 42 H 6.513360 0.000000 43 H 6.670121 1.782829 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): 0.3167417 0.0585090 0.0553885 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 2805.6458725201 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000048 -0.000027 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1393. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2436 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2839 1371. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000206 0.000000063 0.000000211 2 9 -0.000001536 -0.000000483 0.000000729 3 9 -0.000000567 -0.000000169 -0.000000446 4 8 -0.000000509 -0.000000169 -0.000000003 5 1 -0.000000560 -0.000000178 0.000000289 6 7 -0.000001601 -0.000000501 -0.000000738 7 7 -0.000001154 -0.000000439 -0.000000787 8 7 -0.000001087 -0.000000306 -0.000000683 9 7 0.000000524 0.000000158 0.000000104 10 7 0.000002545 0.000000828 0.000000497 11 6 -0.000001517 -0.000000506 -0.000000842 12 6 -0.000000960 -0.000000347 -0.000000596 13 6 -0.000000572 -0.000000207 -0.000000644 14 6 -0.000000530 -0.000000141 -0.000000204 15 6 -0.000000786 -0.000000270 -0.000000016 16 6 -0.000001039 -0.000000329 0.000000284 17 6 -0.000001285 -0.000000411 0.000000443 18 6 -0.000001320 -0.000000464 0.000000285 19 6 -0.000001039 -0.000000259 0.000000010 20 6 -0.000000813 -0.000000309 -0.000000112 21 6 -0.000000136 -0.000000053 -0.000000074 22 6 0.000000212 0.000000085 -0.000000007 23 6 0.000000667 0.000000218 0.000000312 24 6 0.000000760 0.000000268 0.000000158 25 6 0.000001186 0.000000362 0.000000281 26 6 0.000001471 0.000000483 0.000000425 27 6 0.000001824 0.000000600 0.000000461 28 6 0.000001875 0.000000625 0.000000406 29 6 0.000001582 0.000000504 0.000000253 30 6 0.000001223 0.000000424 0.000000200 31 6 0.000002261 0.000000729 0.000000429 32 1 -0.000001808 -0.000000596 -0.000000925 33 1 -0.000000966 -0.000000321 -0.000000520 34 1 -0.000001042 -0.000000331 0.000000390 35 1 -0.000001463 -0.000000464 0.000000468 36 1 -0.000000085 -0.000000037 -0.000000242 37 1 0.000000855 0.000000289 0.000000432 38 1 0.000001438 0.000000455 0.000000466 39 1 0.000002052 0.000000669 0.000000576 40 1 0.000001636 0.000000534 0.000000186 41 1 0.000001004 0.000000324 0.000000086 42 1 -0.000000548 -0.000000190 -0.000000789 43 1 -0.000000397 -0.000000140 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002545 RMS 0.000000793 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 0.000000017 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 25 115 DE= -4.82D-11 DEPred=-4.62D-12 R= 1.04D+01 Trust test= 1.04D+01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00067 0.00256 0.00375 0.00519 0.00675 Eigenvalues --- 0.01145 0.01493 0.01564 0.01716 0.01790 Eigenvalues --- 0.01800 0.01849 0.01964 0.02074 0.02081 Eigenvalues --- 0.02107 0.02126 0.02139 0.02146 0.02180 Eigenvalues --- 0.02183 0.02191 0.02211 0.02220 0.02273 Eigenvalues --- 0.02409 0.02431 0.02485 0.02509 0.02514 Eigenvalues --- 0.02567 0.03870 0.04873 0.05001 0.05507 Eigenvalues --- 0.05600 0.06265 0.06788 0.07025 0.07406 Eigenvalues --- 0.07749 0.08534 0.09314 0.11344 0.12788 Eigenvalues --- 0.14986 0.15695 0.15728 0.15870 0.16000 Eigenvalues --- 0.16001 0.16004 0.16016 0.16060 0.16151 Eigenvalues --- 0.16226 0.16353 0.19065 0.21674 0.22076 Eigenvalues --- 0.22699 0.22990 0.23279 0.23715 0.23818 Eigenvalues --- 0.23841 0.24146 0.24269 0.24826 0.24963 Eigenvalues --- 0.25109 0.25318 0.25863 0.26317 0.26430 Eigenvalues --- 0.27679 0.28652 0.32070 0.33808 0.34291 Eigenvalues --- 0.34442 0.34634 0.34983 0.35242 0.35355 Eigenvalues --- 0.35364 0.35378 0.35452 0.35563 0.35838 Eigenvalues --- 0.35924 0.36054 0.36505 0.36569 0.40029 Eigenvalues --- 0.40377 0.40856 0.41437 0.42130 0.42563 Eigenvalues --- 0.43352 0.44155 0.44876 0.45742 0.45943 Eigenvalues --- 0.46701 0.46785 0.47013 0.48079 0.48896 Eigenvalues --- 0.49767 0.50633 0.51914 0.52364 0.52637 Eigenvalues --- 0.53609 0.54052 0.54572 0.55837 0.57266 Eigenvalues --- 0.60124 0.66586 1.26646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-5.98743354D-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= 6.67754629D-04 Skip linear search -- no minimum in search direction. 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 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00001 0.00001 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 -0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 -0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 -0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 -0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00001 -0.00001 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76031 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 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0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00001 0.00001 -3.08020 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01490 D33 -3.04483 0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92507 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 -0.00001 -0.00001 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 -0.00000 0.00000 -0.00001 -0.00001 2.00499 D42 -1.08076 0.00000 0.00000 -0.00001 -0.00001 -1.08077 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 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D63 -3.10806 -0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06273 -0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00001 -0.00001 0.08283 D72 -3.11796 -0.00000 0.00000 -0.00001 -0.00001 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00001 -0.00001 0.01649 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 0.00001 0.00001 -3.13204 D78 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00019 D79 -3.09280 0.00000 0.00000 0.00007 0.00007 -3.09274 D80 0.04959 0.00000 0.00000 0.00006 0.00006 0.04966 D81 0.05908 0.00000 0.00000 0.00007 0.00007 0.05915 D82 -3.08171 0.00000 0.00000 0.00006 0.00006 -3.08164 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-7.172811D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200605 5.357084 7.722675 2 9 0 -0.350300 7.417699 1.470707 3 9 0 2.953033 10.149582 4.813958 4 8 0 2.730484 5.925541 5.047781 5 1 0 1.785831 5.732444 4.980413 6 7 0 5.157763 6.088600 1.631146 7 7 0 4.905925 8.150323 2.525118 8 7 0 4.746074 7.199300 3.470561 9 7 0 1.883063 7.727622 8.746274 10 7 0 -0.105834 9.147180 15.942178 11 6 0 5.151242 7.434013 1.443950 12 6 0 4.894548 5.980214 2.920195 13 6 0 4.414719 7.548943 4.828001 14 6 0 2.915035 7.317001 5.135229 15 6 0 2.014595 8.094488 4.123505 16 6 0 1.193864 7.391071 3.236666 17 6 0 0.433621 8.105379 2.323354 18 6 0 0.416662 9.500941 2.307380 19 6 0 1.256376 10.198366 3.160819 20 6 0 2.045565 9.486280 4.024498 21 6 0 2.563407 7.842093 6.471006 22 6 0 2.206523 7.121621 7.593468 23 6 0 1.769006 5.504594 9.340599 24 6 0 1.643020 6.851169 9.725541 25 6 0 1.270525 7.320971 11.068318 26 6 0 1.069516 6.427819 12.128662 27 6 0 0.715452 6.893326 13.384798 28 6 0 0.558113 8.269100 13.595900 29 6 0 0.758823 9.171598 12.542462 30 6 0 1.112134 8.695740 11.291208 31 6 0 0.192005 8.753350 14.890255 32 1 0 5.338829 7.900861 0.486287 33 1 0 4.803929 5.067550 3.491083 34 1 0 1.168696 6.308325 3.199092 35 1 0 -0.299721 9.996191 1.651362 36 1 0 2.577559 8.920126 6.596194 37 1 0 1.618255 4.621561 9.947179 38 1 0 1.190821 5.359533 11.987114 39 1 0 0.561560 6.197750 14.202254 40 1 0 0.636629 10.236125 12.709709 41 1 0 1.268783 9.385401 10.469531 42 1 0 4.668671 8.597127 4.970106 43 1 0 4.999597 6.932000 5.514458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059770 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785493 4.951083 4.236357 0.000000 5 H 2.798738 4.440853 4.571780 0.966537 0.000000 6 N 6.810772 5.668422 5.610945 4.194242 4.765958 7 N 6.491189 5.410769 3.612425 4.005749 4.648612 8 N 5.287120 5.479065 3.704575 2.858792 3.632404 9 N 2.601546 7.616944 4.740657 4.200532 4.262852 10 N 9.340488 14.576500 11.584419 11.709464 11.636113 11 C 7.241704 5.501632 4.854214 4.595994 5.169903 12 C 5.541609 5.628127 4.973877 3.035257 3.737647 13 C 4.252726 5.830443 2.983295 2.349550 3.199054 14 C 3.323636 4.909305 2.850995 1.406366 1.951894 15 C 4.525705 3.617749 2.362372 2.463963 2.523069 16 C 5.027416 2.346010 3.632067 2.790899 2.478331 17 C 6.310944 1.347013 4.090148 4.177293 3.810414 18 C 7.048363 2.372372 3.624479 5.064292 4.818848 19 C 6.718639 3.629049 2.369366 4.898025 4.851361 20 C 5.545342 4.067069 1.373577 3.767637 3.882335 21 C 2.805988 5.802826 2.867424 2.393043 2.697612 22 C 1.769271 6.641778 4.177499 2.861060 2.989122 23 C 1.680986 8.371776 6.593050 4.419267 4.366168 24 C 2.560208 8.510968 6.059646 4.890890 4.877313 25 C 3.989390 9.733991 7.067453 6.350242 6.312809 26 C 4.673174 10.797580 8.420454 7.290402 7.217626 27 C 6.051889 11.973152 9.437652 8.631501 8.551436 28 C 6.758135 12.188946 9.294856 9.125886 9.064687 29 C 6.313446 11.264549 8.093255 8.402057 8.370610 30 C 5.006579 10.010712 6.888928 7.019504 7.004366 31 C 8.181889 13.496752 10.540611 10.550577 10.481943 32 H 8.287615 5.793852 5.429319 5.613607 6.125601 33 H 4.976695 6.014250 5.568021 2.731049 3.430612 34 H 4.736296 2.554481 4.532869 2.450175 1.971192 35 H 8.039514 2.585308 4.539378 6.106390 5.797556 36 H 3.755839 6.090999 2.197477 3.374687 3.660451 37 H 2.414238 9.140250 7.660979 5.190521 5.092240 38 H 4.382364 10.826169 8.803643 7.130587 7.041801 39 H 6.736329 12.822326 10.463088 9.411838 9.314382 40 H 7.149935 11.628960 8.228979 9.037173 9.019192 41 H 4.963955 9.352653 5.950309 6.595648 6.613763 42 H 4.915878 6.231125 2.319033 3.301511 4.064146 43 H 3.897555 6.723781 3.877107 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002193 6.929585 6.025704 0.000000 10 N 15.552041 14.357191 13.523183 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005694 15.516778 12 C 1.320104 2.205808 1.345778 6.787170 14.304039 13 C 3.592297 2.430270 1.440379 4.668412 12.104325 14 C 4.337902 3.386849 2.477434 3.777992 11.369492 15 C 4.484969 3.304201 2.947656 4.639169 12.053440 16 C 4.470640 3.855147 3.565064 5.562737 12.891981 17 C 5.183056 4.477078 4.553495 6.595262 13.669262 18 C 5.880425 4.693086 5.039281 6.837715 13.649391 19 C 5.869488 4.232943 4.611760 6.139595 12.896657 20 C 5.192123 3.494936 3.581882 5.041276 12.115058 21 C 5.764517 4.599177 3.765619 2.377565 9.926288 22 C 6.732476 5.833795 4.842903 1.341949 8.896676 23 C 8.441587 7.955559 6.796492 2.303928 7.769447 24 C 8.857435 8.011269 6.991060 1.335947 6.853957 25 C 10.280543 9.321492 8.355846 2.435663 5.383671 26 C 11.270611 10.483945 9.437954 3.713744 4.829004 27 C 12.590871 11.707807 10.706616 4.855437 3.506360 28 C 13.002565 11.894527 11.009359 5.056438 2.591693 29 C 12.161922 10.889840 10.103836 4.214264 3.508034 30 C 10.792641 9.567375 8.752564 2.829889 4.828951 31 C 14.407068 13.246935 12.392095 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955430 16.434179 33 H 2.151071 3.232179 2.132633 6.574532 13.992102 34 H 4.291781 4.220672 3.696642 5.770265 13.117537 35 H 6.712214 5.591908 6.049144 7.762006 14.317327 36 H 6.271099 4.752635 4.175318 2.554846 9.726231 37 H 9.156239 8.851435 7.640325 3.340645 7.706733 38 H 11.113696 10.541341 9.410432 4.073093 5.627621 39 H 13.385430 12.611167 11.562114 5.818470 3.488823 40 H 12.664011 11.238476 10.558016 4.853349 3.490832 41 H 10.203436 8.824280 8.115182 2.468843 5.647671 42 H 4.204827 2.496775 2.051474 4.772326 11.978515 43 H 3.976989 3.229432 2.076833 4.559654 11.819890 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317390 3.257583 1.548302 0.000000 15 C 4.177894 3.769912 2.560182 1.561687 0.000000 16 C 4.344711 3.973127 3.595995 2.563681 1.398169 17 C 4.845620 4.977189 4.736245 3.832179 2.395859 18 C 5.237743 5.729094 5.113540 4.359839 2.798179 19 C 5.075359 5.575572 4.446805 3.866744 2.434741 20 C 4.529488 4.650666 3.164141 2.587562 1.395653 21 C 5.668749 4.637787 2.492540 1.477722 2.423976 22 C 6.825359 5.510696 3.564623 2.565755 3.608871 23 C 8.804501 7.156592 5.616288 4.720522 5.829745 24 C 9.012884 7.592347 5.670547 4.786020 5.750367 25 C 10.377919 9.017931 6.991386 6.156783 7.027261 26 C 11.481985 9.981337 8.108449 7.287296 8.231251 27 C 12.749605 11.305155 9.345222 8.548278 9.428792 28 C 13.017838 11.747951 9.605628 8.834281 9.585306 29 C 12.061903 10.948844 8.689734 7.934474 8.579975 30 C 10.717968 9.578863 7.348146 6.561056 7.249270 31 C 14.392283 13.156236 10.978655 10.229297 10.939782 32 H 1.081783 3.132121 4.452899 5.275257 4.931265 33 H 3.148258 1.080315 2.845372 3.366179 4.164456 34 H 4.495371 3.750655 3.837857 2.795667 2.181848 35 H 6.026672 6.687185 6.189185 5.445186 3.883816 36 H 5.947940 5.246379 2.895135 2.195067 2.666983 37 H 9.627917 7.871374 6.526542 5.665853 6.792163 38 H 11.451930 9.813861 8.151069 7.331638 8.366297 39 H 13.614986 12.087471 10.224928 9.434113 10.358093 40 H 12.455958 11.492486 9.144191 8.431202 8.955909 41 H 10.017111 9.040683 6.715382 5.953419 6.518799 42 H 3.744260 3.331875 1.087831 2.177436 2.830812 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541190 4.669938 4.969514 4.268219 2.992811 22 C 4.481050 5.646686 6.066918 5.478825 4.284282 23 C 6.414638 7.601911 8.201572 7.777144 6.647649 24 C 6.526771 7.604476 7.972099 7.378943 6.293469 25 C 7.832341 8.819870 9.068373 8.414758 7.409768 26 C 8.944882 9.968080 10.311540 9.730064 8.716899 27 C 10.171589 11.131219 11.384117 10.758515 9.803461 28 C 10.415798 11.274422 11.356413 10.634875 9.762468 29 C 9.484586 10.279725 10.246094 9.450769 8.620351 30 C 8.159932 9.012842 9.046613 8.269336 7.368944 31 C 11.775638 12.585914 12.607065 11.865944 11.047061 32 H 5.000521 5.241918 5.486744 5.394263 5.087050 33 H 4.300703 5.448998 6.348560 6.246557 5.236247 34 H 1.083690 2.129942 3.399044 3.891217 3.398469 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941960 4.849479 4.837432 3.896309 2.686479 37 H 7.271951 8.465403 9.144326 8.791268 7.676343 38 H 8.983179 10.074784 10.556886 10.065888 9.009101 39 H 11.048436 12.031778 12.345853 11.764395 10.798306 40 H 9.906734 10.604605 10.430596 9.569055 8.830644 41 H 7.503153 8.288314 8.207324 7.353798 6.492459 42 H 4.066161 5.018242 5.097702 4.181058 2.926680 43 H 4.459001 5.692811 6.155331 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020045 4.726746 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403873 3.775225 2.420137 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471992 5.548944 4.971852 3.755161 2.420694 30 C 5.105806 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621181 5.691925 4.221625 32 H 6.597218 7.805804 9.842996 10.006232 11.351949 33 H 4.647361 5.272123 6.604438 7.213952 8.658945 34 H 3.873382 4.587927 6.222898 6.566141 7.934768 35 H 6.005549 7.060669 9.142125 8.880191 9.914714 36 H 1.085370 2.089700 4.455488 3.866104 4.926006 37 H 4.832071 3.483721 1.081856 2.240734 2.943584 38 H 6.202785 4.841563 2.712818 2.746666 2.167436 39 H 8.153738 6.872808 5.057082 4.651609 3.403793 40 H 6.954515 6.191981 5.917818 4.623419 3.405013 41 H 4.477282 3.778333 4.072514 2.667565 2.149516 42 H 2.693495 3.888614 6.088762 5.900601 7.096771 43 H 2.770970 3.487048 5.207069 5.385756 6.700944 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487665 13.739080 13.958968 12.959266 11.629407 33 H 9.508098 10.859774 11.418590 10.730030 9.361360 34 H 8.930920 10.212555 10.597692 9.780843 8.437138 35 H 11.152664 12.179158 12.099203 10.973447 9.829097 36 H 6.252519 7.325334 7.314225 6.223274 4.923513 37 H 2.884884 4.218199 5.267031 5.308197 4.319898 38 H 1.084429 2.128854 3.384390 3.876452 3.408924 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300887 9.451874 9.560785 8.541516 7.253621 43 H 7.710216 8.960896 9.317957 8.508396 7.182896 31 32 33 34 35 31 C 0.000000 32 H 15.319622 0.000000 33 H 12.837292 4.164441 0.000000 34 H 11.983963 5.223551 3.852233 0.000000 35 H 13.306192 6.127076 7.329620 4.260525 0.000000 36 H 8.631925 6.781923 5.425935 4.510732 5.821342 37 H 6.598476 10.681992 7.213084 6.970219 10.069055 38 H 4.576446 12.487327 9.237009 8.839120 11.425765 39 H 2.672267 14.623633 11.576019 11.020455 13.141342 40 H 2.674152 13.303240 11.360617 10.303521 11.100512 41 H 4.593662 10.882752 8.935313 7.895423 8.977382 42 H 10.884590 4.586778 3.829323 4.541467 6.136478 43 H 10.692794 5.131887 2.758351 4.519479 7.238477 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607790 2.211027 0.000000 39 H 8.326328 4.659039 2.450596 0.000000 40 H 6.547834 6.333916 4.960889 4.306018 0.000000 41 H 4.114866 4.805117 4.303109 4.959284 2.478255 42 H 2.668565 7.062677 8.474424 10.385467 8.879478 43 H 3.314976 6.034949 7.672986 9.783307 9.040154 41 42 43 41 H 0.000000 42 H 6.513393 0.000000 43 H 6.670150 1.782829 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): 0.3167427 0.0585090 0.0553884 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 2805.6454161197 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000065 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2039 752. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2989 859. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 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 0.000000251 0.000000104 0.000000171 2 9 -0.000001525 -0.000000482 0.000000705 3 9 -0.000000628 -0.000000249 -0.000000499 4 8 -0.000000463 -0.000000140 -0.000000018 5 1 -0.000000614 -0.000000175 0.000000266 6 7 -0.000001367 -0.000000455 -0.000000708 7 7 -0.000001291 -0.000000371 -0.000000839 8 7 -0.000000846 -0.000000322 -0.000000740 9 7 0.000000520 0.000000209 0.000000039 10 7 0.000002558 0.000000820 0.000000464 11 6 -0.000001595 -0.000000545 -0.000000788 12 6 -0.000001288 -0.000000372 -0.000000602 13 6 -0.000000617 -0.000000203 -0.000000609 14 6 -0.000000515 -0.000000176 -0.000000226 15 6 -0.000000744 -0.000000310 0.000000068 16 6 -0.000001037 -0.000000350 0.000000299 17 6 -0.000001275 -0.000000340 0.000000458 18 6 -0.000001248 -0.000000411 0.000000344 19 6 -0.000001110 -0.000000439 -0.000000022 20 6 -0.000000726 -0.000000150 -0.000000111 21 6 -0.000000092 0.000000004 -0.000000256 22 6 0.000000138 -0.000000023 0.000000103 23 6 0.000000686 0.000000199 0.000000260 24 6 0.000000820 0.000000252 0.000000312 25 6 0.000001154 0.000000427 0.000000228 26 6 0.000001448 0.000000486 0.000000421 27 6 0.000001801 0.000000644 0.000000470 28 6 0.000001895 0.000000585 0.000000377 29 6 0.000001605 0.000000485 0.000000288 30 6 0.000001255 0.000000372 0.000000177 31 6 0.000002225 0.000000747 0.000000492 32 1 -0.000001801 -0.000000598 -0.000000921 33 1 -0.000000973 -0.000000340 -0.000000512 34 1 -0.000001062 -0.000000340 0.000000388 35 1 -0.000001483 -0.000000464 0.000000492 36 1 -0.000000079 -0.000000011 -0.000000206 37 1 0.000000829 0.000000258 0.000000418 38 1 0.000001396 0.000000458 0.000000483 39 1 0.000002037 0.000000663 0.000000578 40 1 0.000001648 0.000000540 0.000000190 41 1 0.000001018 0.000000333 0.000000088 42 1 -0.000000535 -0.000000167 -0.000000798 43 1 -0.000000369 -0.000000153 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002558 RMS 0.000000793 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 0.000000029 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 25 116 DE= 2.36D-11 DEPred=-7.17D-12 R=-3.30D+00 Trust test=-3.30D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00074 0.00277 0.00373 0.00516 0.00677 Eigenvalues --- 0.01147 0.01499 0.01565 0.01717 0.01793 Eigenvalues --- 0.01800 0.01849 0.01969 0.02074 0.02082 Eigenvalues --- 0.02113 0.02125 0.02139 0.02147 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02279 Eigenvalues --- 0.02412 0.02430 0.02485 0.02509 0.02515 Eigenvalues --- 0.02581 0.03875 0.04876 0.04987 0.05362 Eigenvalues --- 0.05521 0.06271 0.06791 0.07033 0.07389 Eigenvalues --- 0.07750 0.08535 0.09309 0.11365 0.12773 Eigenvalues --- 0.14965 0.15696 0.15732 0.15875 0.15999 Eigenvalues --- 0.16001 0.16004 0.16015 0.16062 0.16152 Eigenvalues --- 0.16223 0.16361 0.19069 0.21670 0.22077 Eigenvalues --- 0.22679 0.22991 0.23283 0.23718 0.23810 Eigenvalues --- 0.23839 0.24147 0.24274 0.24835 0.24962 Eigenvalues --- 0.25107 0.25316 0.25863 0.26346 0.26431 Eigenvalues --- 0.27685 0.28642 0.32081 0.33816 0.34288 Eigenvalues --- 0.34458 0.34622 0.34982 0.35243 0.35354 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35837 Eigenvalues --- 0.35925 0.36057 0.36513 0.36569 0.40031 Eigenvalues --- 0.40345 0.40844 0.41422 0.42132 0.42565 Eigenvalues --- 0.43350 0.44146 0.44902 0.45741 0.45940 Eigenvalues --- 0.46700 0.46787 0.47013 0.48086 0.48885 Eigenvalues --- 0.49769 0.50633 0.51913 0.52366 0.52644 Eigenvalues --- 0.53590 0.54065 0.54573 0.55836 0.57265 Eigenvalues --- 0.60130 0.66613 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.70775765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35528 0.64472 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 -0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 -0.00000 0.00000 -0.00000 2.54549 R4 2.59569 -0.00000 -0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00000 0.00000 2.72192 R13 2.53592 -0.00000 -0.00000 0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 -0.00000 0.00000 2.52457 R15 2.19595 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 0.00000 -0.00000 2.92587 R19 2.05570 0.00000 -0.00000 0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 -0.00000 0.00000 2.95116 R22 2.79249 -0.00000 -0.00000 0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 -0.00000 0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 -0.00000 0.00000 2.77894 R36 2.64727 0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 0.00000 2.64883 R38 2.61844 0.00000 -0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 -0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 0.00000 0.00000 -0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 0.00000 1.90737 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 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0.00000 -3.12760 D41 2.00499 0.00000 0.00001 -0.00000 0.00000 2.00500 D42 -1.08077 -0.00000 0.00000 -0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00001 -0.00000 0.00001 -2.17957 D44 1.01785 -0.00000 0.00000 -0.00000 0.00000 1.01786 D45 0.10033 -0.00000 -0.00001 -0.00000 -0.00001 0.10032 D46 -3.03403 -0.00000 -0.00000 -0.00000 -0.00001 -3.03404 D47 -1.94735 -0.00000 -0.00001 -0.00000 -0.00001 -1.94736 D48 1.20147 -0.00000 -0.00001 -0.00000 -0.00001 1.20147 D49 2.23811 -0.00000 -0.00001 -0.00000 -0.00001 2.23810 D50 -0.89625 -0.00000 -0.00001 -0.00000 -0.00001 -0.89626 D51 -3.10972 -0.00000 -0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 -0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 -0.00000 0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 -0.00000 0.00000 3.06078 D55 0.05295 0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 0.00000 0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13931 D98 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 -0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 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 0.000032 0.000004 NO Predicted change in Energy=-1.333483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200625 5.357082 7.722678 2 9 0 -0.350322 7.417679 1.470740 3 9 0 2.953035 10.149579 4.813954 4 8 0 2.730508 5.925538 5.047784 5 1 0 1.785856 5.732435 4.980417 6 7 0 5.157763 6.088614 1.631132 7 7 0 4.905917 8.150335 2.525107 8 7 0 4.746080 7.199310 3.470550 9 7 0 1.883075 7.727620 8.746274 10 7 0 -0.105858 9.147189 15.942166 11 6 0 5.151231 7.434026 1.443936 12 6 0 4.894557 5.980225 2.920183 13 6 0 4.414731 7.548950 4.827993 14 6 0 2.915051 7.316999 5.135231 15 6 0 2.014598 8.094481 4.123514 16 6 0 1.193860 7.391060 3.236684 17 6 0 0.433605 8.105363 2.323379 18 6 0 0.416639 9.500925 2.307405 19 6 0 1.256359 10.198354 3.160834 20 6 0 2.045561 9.486273 4.024504 21 6 0 2.563426 7.842090 6.471008 22 6 0 2.206541 7.121618 7.593470 23 6 0 1.769018 5.504592 9.340600 24 6 0 1.643028 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069463 6.427818 12.128647 27 6 0 0.715393 6.893326 13.384781 28 6 0 0.558102 8.269105 13.595892 29 6 0 0.758865 9.171604 12.542466 30 6 0 1.112182 8.695745 11.291215 31 6 0 0.191987 8.753358 14.890244 32 1 0 5.338808 7.900876 0.486272 33 1 0 4.803948 5.067561 3.491071 34 1 0 1.168696 6.308313 3.199110 35 1 0 -0.299755 9.996172 1.651395 36 1 0 2.577577 8.920124 6.596196 37 1 0 1.618269 4.621558 9.947179 38 1 0 1.190727 5.359528 11.987092 39 1 0 0.561458 6.197749 14.202227 40 1 0 0.636708 10.236134 12.709720 41 1 0 1.268871 9.385406 10.469547 42 1 0 4.668678 8.597136 4.970097 43 1 0 4.999618 6.932010 5.514445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059753 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440848 4.571781 0.966537 0.000000 6 N 6.810781 5.668434 5.610938 4.194242 4.765955 7 N 6.491195 5.410778 3.612416 4.005749 4.648608 8 N 5.287129 5.479072 3.704569 2.858792 3.632401 9 N 2.601545 7.616923 4.740659 4.200533 4.262851 10 N 9.340490 14.576457 11.584416 11.709464 11.636110 11 C 7.241711 5.501642 4.854206 4.595993 5.169899 12 C 5.541619 5.628135 4.973871 3.035257 3.737644 13 C 4.252735 5.830447 2.983291 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525698 3.617749 2.362372 2.463963 2.523066 16 C 5.027403 2.346010 3.632066 2.790900 2.478326 17 C 6.310930 1.347013 4.090148 4.177293 3.810409 18 C 7.048349 2.372372 3.624479 5.064292 4.818844 19 C 6.718630 3.629048 2.369366 4.898026 4.851359 20 C 5.545337 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802821 2.867426 2.393043 2.697614 22 C 1.769270 6.641763 4.177501 2.861060 2.989122 23 C 1.680986 8.371750 6.593051 4.419268 4.366165 24 C 2.560208 8.510941 6.059647 4.890891 4.877311 25 C 3.989390 9.733958 7.067453 6.350242 6.312806 26 C 4.673175 10.797527 8.420457 7.290403 7.217616 27 C 6.051890 11.973097 9.437653 8.631502 8.551427 28 C 6.758136 12.188908 9.294855 9.125887 9.064684 29 C 6.313447 11.264531 8.093250 8.402058 8.370614 30 C 5.006579 10.010698 6.888924 7.019505 7.004371 31 C 8.181890 13.496712 10.540609 10.550577 10.481940 32 H 8.287620 5.793864 5.429311 5.613607 6.125597 33 H 4.976706 6.014257 5.568017 2.731050 3.430610 34 H 4.736284 2.554481 4.532870 2.450177 1.971186 35 H 8.039498 2.585308 4.539378 6.106390 5.797552 36 H 3.755838 6.090996 2.197479 3.374687 3.660454 37 H 2.414237 9.140222 7.660980 5.190522 5.092236 38 H 4.382366 10.826102 8.803649 7.130589 7.041785 39 H 6.736331 12.822259 10.463091 9.411839 9.314369 40 H 7.149935 11.628954 8.228972 9.037173 9.019200 41 H 4.963955 9.352660 5.950302 6.595648 6.613775 42 H 4.915886 6.231129 2.319029 3.301511 4.064145 43 H 3.897570 6.723784 3.877105 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929588 6.025709 0.000000 10 N 15.552050 14.357196 13.523192 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516783 12 C 1.320105 2.205808 1.345778 6.787176 14.304050 13 C 3.592297 2.430270 1.440379 4.668419 12.104335 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484970 3.304202 2.947657 4.639160 12.053425 16 C 4.470647 3.855153 3.565070 5.562722 12.891956 17 C 5.183064 4.477084 4.553501 6.595243 13.669227 18 C 5.880431 4.693091 5.039285 6.837696 13.649353 19 C 5.869490 4.232943 4.611761 6.139581 12.896629 20 C 5.192121 3.494933 3.581880 5.041267 12.115042 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732479 5.833798 4.842908 1.341949 8.896676 23 C 8.441597 7.955566 6.796503 2.303928 7.769449 24 C 8.857443 8.011275 6.991069 1.335947 6.853958 25 C 10.280552 9.321498 8.355855 2.435663 5.383671 26 C 11.270629 10.483961 9.437974 3.713744 4.829004 27 C 12.590889 11.707822 10.706635 4.855437 3.506360 28 C 13.002573 11.894532 11.009367 5.056437 2.591693 29 C 12.161921 10.889835 10.103834 4.214262 3.508034 30 C 10.792639 9.567369 8.752561 2.829887 4.828951 31 C 14.407076 13.246939 12.392104 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434181 33 H 2.151071 3.232179 2.132633 6.574540 13.992116 34 H 4.291792 4.220680 3.696651 5.770251 13.117513 35 H 6.712222 5.591914 6.049149 7.761984 14.317280 36 H 6.271098 4.752632 4.175316 2.554845 9.726229 37 H 9.156250 8.851443 7.640335 3.340646 7.706737 38 H 11.113723 10.541366 9.410463 4.073096 5.627620 39 H 13.385453 12.611188 11.562140 5.818470 3.488823 40 H 12.664003 11.238463 10.558006 4.853347 3.490832 41 H 10.203425 8.824263 8.115167 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772333 11.978524 43 H 3.976989 3.229433 2.076833 4.559666 11.819909 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560183 1.561687 0.000000 16 C 4.344718 3.973133 3.595999 2.563681 1.398169 17 C 4.845627 4.977196 4.736249 3.832179 2.395859 18 C 5.237748 5.729099 5.113542 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423973 22 C 6.825362 5.510701 3.564629 2.565755 3.608864 23 C 8.804509 7.156604 5.616300 4.720523 5.829736 24 C 9.012890 7.592357 5.670557 4.786020 5.750357 25 C 10.377925 9.017941 6.991397 6.156783 7.027249 26 C 11.482001 9.981358 8.108472 7.287298 8.231234 27 C 12.749619 11.305175 9.345243 8.548279 9.428774 28 C 13.017843 11.747961 9.605638 8.834281 9.585293 29 C 12.061899 10.948844 8.689733 7.934471 8.579966 30 C 10.717964 9.578861 7.348143 6.561053 7.249263 31 C 14.392287 13.156246 10.978664 10.229296 10.939768 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495381 3.750664 3.837862 2.795668 2.181849 35 H 6.026680 6.687191 6.189188 5.445186 3.883816 36 H 5.947938 5.246377 2.895133 2.195067 2.666982 37 H 9.627925 7.871386 6.526553 5.665853 6.792154 38 H 11.451955 9.813892 8.151103 7.331643 8.366278 39 H 13.615006 12.087498 10.224956 9.434116 10.358073 40 H 12.455947 11.492479 9.144181 8.431197 8.955903 41 H 10.017097 9.040672 6.715365 5.953414 6.518798 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541185 4.669933 4.969509 4.268215 2.992809 22 C 4.481038 5.646672 6.066905 5.478815 4.284277 23 C 6.414621 7.601889 8.201551 7.777129 6.647641 24 C 6.526753 7.604453 7.972076 7.378926 6.293460 25 C 7.832320 8.819842 9.068345 8.414737 7.409756 26 C 8.944849 9.968037 10.311497 9.730034 8.716883 27 C 10.171556 11.131175 11.384072 10.758483 9.803444 28 C 10.415774 11.274390 11.356379 10.634849 9.762454 29 C 9.484574 10.279708 10.246075 9.450753 8.620340 30 C 8.159923 9.012829 9.046598 8.269324 7.368936 31 C 11.775614 12.585880 12.607029 11.865917 11.047045 32 H 5.000527 5.241926 5.486750 5.394263 5.087047 33 H 4.300709 5.449004 6.348564 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941958 4.849476 4.837429 3.896307 2.686478 37 H 7.271933 8.465380 9.144304 8.791253 7.676335 38 H 8.983139 10.074731 10.556834 10.065853 9.009083 39 H 11.048397 12.031724 12.345799 11.764357 10.798287 40 H 9.906729 10.604599 10.430586 9.569045 8.830636 41 H 7.503156 8.288318 8.207326 7.353797 6.492457 42 H 4.066165 5.018246 5.097705 4.181059 2.926680 43 H 4.459003 5.692813 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216930 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621182 5.691925 4.221625 32 H 6.597217 7.805806 9.843003 10.006236 11.351954 33 H 4.647362 5.272130 6.604452 7.213964 8.658958 34 H 3.873378 4.587917 6.222881 6.566123 7.934748 35 H 6.005543 7.060654 9.142099 8.880163 9.914680 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202790 4.841566 2.712819 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954510 6.191979 5.917819 4.623419 3.405013 41 H 4.477276 3.778330 4.072516 2.667565 2.149516 42 H 2.693495 3.888619 6.088773 5.900612 7.096782 43 H 2.770973 3.487058 5.207088 5.385774 6.700962 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487678 13.739092 13.958972 12.959260 11.629401 33 H 9.508123 10.859797 11.418603 10.730033 9.361362 34 H 8.930888 10.212522 10.597670 9.780833 8.437131 35 H 11.152611 12.179102 12.099161 10.973423 9.829079 36 H 6.252521 7.325334 7.314223 6.223269 4.923508 37 H 2.884885 4.218201 5.267035 5.308202 4.319901 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300912 9.451897 9.560795 8.541512 7.253615 43 H 7.710253 8.960930 9.317976 8.508398 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837306 4.164441 0.000000 34 H 11.983940 5.223560 3.852241 0.000000 35 H 13.306146 6.127084 7.329625 4.260525 0.000000 36 H 8.631923 6.781920 5.425935 4.510731 5.821338 37 H 6.598480 10.681999 7.213099 6.970200 10.069028 38 H 4.576446 12.487349 9.237044 8.839078 11.425701 39 H 2.672267 14.623650 11.576049 11.020415 13.141275 40 H 2.674152 13.303227 11.360613 10.303518 11.100500 41 H 4.593662 10.882738 8.935305 7.895428 8.977384 42 H 10.884599 4.586778 3.829323 4.541472 6.136481 43 H 10.692812 5.131888 2.758351 4.519483 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607795 2.211026 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547826 6.333921 4.960889 4.306018 0.000000 41 H 4.114856 4.805121 4.303109 4.959284 2.478255 42 H 2.668562 7.062688 8.474460 10.385497 8.879463 43 H 3.314975 6.034968 7.673038 9.783351 9.040144 41 42 43 41 H 0.000000 42 H 6.513371 0.000000 43 H 6.670131 1.782829 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): 0.3167421 0.0585090 0.0553885 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 2805.6457134605 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1786 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2873. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2522 1379. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000224 0.000000073 0.000000177 2 9 -0.000001530 -0.000000486 0.000000722 3 9 -0.000000597 -0.000000205 -0.000000467 4 8 -0.000000540 -0.000000184 -0.000000011 5 1 -0.000000538 -0.000000169 0.000000276 6 7 -0.000001487 -0.000000497 -0.000000687 7 7 -0.000001232 -0.000000388 -0.000000836 8 7 -0.000000961 -0.000000334 -0.000000689 9 7 0.000000516 0.000000157 0.000000053 10 7 0.000002547 0.000000829 0.000000499 11 6 -0.000001539 -0.000000500 -0.000000823 12 6 -0.000001136 -0.000000390 -0.000000633 13 6 -0.000000585 -0.000000191 -0.000000616 14 6 -0.000000512 -0.000000169 -0.000000160 15 6 -0.000000785 -0.000000230 -0.000000019 16 6 -0.000001034 -0.000000325 0.000000290 17 6 -0.000001293 -0.000000417 0.000000442 18 6 -0.000001292 -0.000000428 0.000000310 19 6 -0.000001030 -0.000000327 0.000000034 20 6 -0.000000790 -0.000000264 -0.000000126 21 6 -0.000000123 -0.000000045 -0.000000122 22 6 0.000000203 0.000000088 0.000000008 23 6 0.000000673 0.000000221 0.000000311 24 6 0.000000795 0.000000271 0.000000221 25 6 0.000001167 0.000000374 0.000000280 26 6 0.000001469 0.000000479 0.000000409 27 6 0.000001828 0.000000583 0.000000467 28 6 0.000001884 0.000000621 0.000000381 29 6 0.000001586 0.000000520 0.000000243 30 6 0.000001230 0.000000404 0.000000199 31 6 0.000002244 0.000000736 0.000000461 32 1 -0.000001805 -0.000000594 -0.000000922 33 1 -0.000000970 -0.000000314 -0.000000515 34 1 -0.000001047 -0.000000338 0.000000397 35 1 -0.000001473 -0.000000466 0.000000469 36 1 -0.000000084 -0.000000041 -0.000000239 37 1 0.000000843 0.000000272 0.000000426 38 1 0.000001424 0.000000468 0.000000478 39 1 0.000002050 0.000000667 0.000000582 40 1 0.000001637 0.000000530 0.000000188 41 1 0.000001003 0.000000327 0.000000086 42 1 -0.000000541 -0.000000185 -0.000000800 43 1 -0.000000396 -0.000000134 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002547 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000008 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 25 117 DE= -3.37D-11 DEPred=-1.33D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00072 0.00262 0.00375 0.00520 0.00678 Eigenvalues --- 0.01145 0.01496 0.01565 0.01716 0.01791 Eigenvalues --- 0.01800 0.01849 0.01964 0.02074 0.02081 Eigenvalues --- 0.02109 0.02127 0.02139 0.02147 0.02181 Eigenvalues --- 0.02183 0.02191 0.02211 0.02220 0.02274 Eigenvalues --- 0.02410 0.02432 0.02485 0.02509 0.02515 Eigenvalues --- 0.02571 0.03879 0.04891 0.04999 0.05489 Eigenvalues --- 0.05527 0.06266 0.06794 0.07035 0.07400 Eigenvalues --- 0.07751 0.08534 0.09313 0.11348 0.12791 Eigenvalues --- 0.15003 0.15703 0.15729 0.15879 0.16001 Eigenvalues --- 0.16001 0.16004 0.16017 0.16062 0.16153 Eigenvalues --- 0.16225 0.16364 0.19067 0.21658 0.22077 Eigenvalues --- 0.22691 0.22990 0.23289 0.23719 0.23816 Eigenvalues --- 0.23841 0.24148 0.24277 0.24838 0.24963 Eigenvalues --- 0.25110 0.25323 0.25863 0.26346 0.26427 Eigenvalues --- 0.27683 0.28651 0.32088 0.33815 0.34296 Eigenvalues --- 0.34459 0.34640 0.34984 0.35244 0.35355 Eigenvalues --- 0.35364 0.35379 0.35452 0.35564 0.35840 Eigenvalues --- 0.35925 0.36057 0.36535 0.36570 0.40031 Eigenvalues --- 0.40398 0.40872 0.41416 0.42130 0.42565 Eigenvalues --- 0.43347 0.44168 0.44902 0.45746 0.45941 Eigenvalues --- 0.46702 0.46787 0.47013 0.48079 0.48902 Eigenvalues --- 0.49766 0.50660 0.51908 0.52383 0.52663 Eigenvalues --- 0.53602 0.54058 0.54575 0.55844 0.57265 Eigenvalues --- 0.60128 0.66609 1.26651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.49271275D-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: 0.75056 0.24944 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 0.00000 3.34344 R2 3.17660 0.00000 -0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49464 -0.00000 -0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 -0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 -0.00000 0.00000 2.54315 R12 2.72192 0.00000 -0.00000 0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 0.00000 2.53592 R14 2.52457 0.00000 -0.00000 0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 -0.00000 0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 -0.00000 0.00000 -0.00000 2.06484 R21 2.95116 0.00000 -0.00000 0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 -0.00000 0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 -0.00000 0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63760 0.00000 -0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 -0.00000 0.00000 2.61840 R29 2.06044 0.00000 -0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 -0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 -0.00000 0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 -0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 0.00000 -0.00000 0.00000 -0.00000 2.65728 R34 2.04441 0.00000 -0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 -0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 -0.00000 0.00000 2.64702 R41 2.04906 0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 -0.00000 0.00000 2.64866 R43 2.70164 0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61637 -0.00000 -0.00000 0.00000 0.00000 2.61637 R45 2.04939 -0.00000 -0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 -0.00000 0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 -0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 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-0.00361 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D97 3.13931 -0.00000 -0.00000 0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 -0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.164168D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200621 5.357082 7.722677 2 9 0 -0.350318 7.417685 1.470735 3 9 0 2.953036 10.149580 4.813955 4 8 0 2.730503 5.925539 5.047783 5 1 0 1.785851 5.732437 4.980416 6 7 0 5.157763 6.088610 1.631135 7 7 0 4.905918 8.150331 2.525109 8 7 0 4.746079 7.199307 3.470552 9 7 0 1.883073 7.727620 8.746274 10 7 0 -0.105854 9.147187 15.942168 11 6 0 5.151233 7.434023 1.443939 12 6 0 4.894554 5.980222 2.920185 13 6 0 4.414729 7.548948 4.827995 14 6 0 2.915048 7.316999 5.135230 15 6 0 2.014598 8.094482 4.123512 16 6 0 1.193861 7.391063 3.236681 17 6 0 0.433608 8.105367 2.323375 18 6 0 0.416644 9.500929 2.307401 19 6 0 1.256363 10.198357 3.160831 20 6 0 2.045563 9.486275 4.024503 21 6 0 2.563423 7.842091 6.471008 22 6 0 2.206538 7.121619 7.593469 23 6 0 1.769015 5.504592 9.340600 24 6 0 1.643027 6.851168 9.725541 25 6 0 1.270526 7.320971 11.068316 26 6 0 1.069476 6.427818 12.128651 27 6 0 0.715407 6.893326 13.384785 28 6 0 0.558103 8.269104 13.595894 29 6 0 0.758854 9.171603 12.542464 30 6 0 1.112170 8.695744 11.291213 31 6 0 0.191989 8.753356 14.890246 32 1 0 5.338812 7.900872 0.486275 33 1 0 4.803943 5.067558 3.491074 34 1 0 1.168696 6.308316 3.199107 35 1 0 -0.299748 9.996177 1.651389 36 1 0 2.577575 8.920124 6.596196 37 1 0 1.618266 4.621559 9.947179 38 1 0 1.190750 5.359529 11.987098 39 1 0 0.561483 6.197750 14.202234 40 1 0 0.636687 10.236132 12.709716 41 1 0 1.268849 9.385405 10.469542 42 1 0 4.668677 8.597133 4.970098 43 1 0 4.999614 6.932008 5.514447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059756 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440849 4.571780 0.966537 0.000000 6 N 6.810779 5.668432 5.610939 4.194242 4.765955 7 N 6.491193 5.410776 3.612418 4.005749 4.648609 8 N 5.287127 5.479071 3.704570 2.858792 3.632402 9 N 2.601545 7.616927 4.740658 4.200532 4.262851 10 N 9.340489 14.576464 11.584417 11.709464 11.636110 11 C 7.241709 5.501640 4.854208 4.595993 5.169899 12 C 5.541616 5.628134 4.973872 3.035257 3.737644 13 C 4.252733 5.830446 2.983292 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525699 3.617749 2.362372 2.463963 2.523067 16 C 5.027406 2.346010 3.632066 2.790900 2.478327 17 C 6.310933 1.347013 4.090148 4.177293 3.810410 18 C 7.048352 2.372372 3.624479 5.064292 4.818845 19 C 6.718631 3.629048 2.369366 4.898025 4.851359 20 C 5.545337 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802822 2.867425 2.393043 2.697613 22 C 1.769270 6.641765 4.177500 2.861060 2.989122 23 C 1.680986 8.371754 6.593051 4.419268 4.366165 24 C 2.560208 8.510945 6.059647 4.890891 4.877312 25 C 3.989390 9.733964 7.067453 6.350242 6.312806 26 C 4.673175 10.797538 8.420456 7.290403 7.217618 27 C 6.051890 11.973108 9.437653 8.631502 8.551429 28 C 6.758136 12.188914 9.294855 9.125887 9.064684 29 C 6.313446 11.264532 8.093252 8.402058 8.370613 30 C 5.006579 10.010699 6.888925 7.019505 7.004369 31 C 8.181890 13.496718 10.540610 10.550577 10.481941 32 H 8.287619 5.793861 5.429312 5.613607 6.125598 33 H 4.976704 6.014256 5.568018 2.731050 3.430610 34 H 4.736286 2.554481 4.532870 2.450176 1.971187 35 H 8.039501 2.585308 4.539378 6.106390 5.797552 36 H 3.755838 6.090996 2.197479 3.374687 3.660453 37 H 2.414237 9.140227 7.660980 5.190521 5.092236 38 H 4.382365 10.826116 8.803648 7.130588 7.041789 39 H 6.736331 12.822273 10.463090 9.411839 9.314372 40 H 7.149935 11.628952 8.228974 9.037173 9.019198 41 H 4.963955 9.352655 5.950304 6.595648 6.613771 42 H 4.915885 6.231128 2.319029 3.301511 4.064145 43 H 3.897567 6.723783 3.877105 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002197 6.929587 6.025708 0.000000 10 N 15.552048 14.357195 13.523190 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516782 12 C 1.320104 2.205808 1.345778 6.787175 14.304048 13 C 3.592297 2.430270 1.440379 4.668418 12.104333 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484970 3.304201 2.947657 4.639161 12.053428 16 C 4.470646 3.855151 3.565069 5.562725 12.891960 17 C 5.183063 4.477083 4.553500 6.595247 13.669233 18 C 5.880430 4.693090 5.039284 6.837699 13.649359 19 C 5.869490 4.232943 4.611761 6.139583 12.896633 20 C 5.192121 3.494934 3.581881 5.041269 12.115044 21 C 5.764517 4.599176 3.765620 2.377565 9.926287 22 C 6.732479 5.833797 4.842907 1.341949 8.896676 23 C 8.441595 7.955565 6.796500 2.303928 7.769449 24 C 8.857441 8.011274 6.991067 1.335947 6.853958 25 C 10.280550 9.321497 8.355853 2.435663 5.383671 26 C 11.270625 10.483957 9.437970 3.713744 4.829004 27 C 12.590885 11.707819 10.706631 4.855437 3.506360 28 C 13.002572 11.894532 11.009366 5.056437 2.591693 29 C 12.161922 10.889837 10.103836 4.214263 3.508034 30 C 10.792639 9.567371 8.752562 2.829888 4.828951 31 C 14.407075 13.246939 12.392102 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434181 33 H 2.151071 3.232179 2.132633 6.574538 13.992113 34 H 4.291790 4.220678 3.696649 5.770253 13.117517 35 H 6.712221 5.591913 6.049148 7.761987 14.317287 36 H 6.271098 4.752632 4.175316 2.554846 9.726229 37 H 9.156247 8.851442 7.640333 3.340646 7.706736 38 H 11.113717 10.541361 9.410456 4.073095 5.627621 39 H 13.385448 12.611183 11.562134 5.818470 3.488823 40 H 12.664005 11.238467 10.558009 4.853347 3.490832 41 H 10.203428 8.824268 8.115171 2.468840 5.647671 42 H 4.204827 2.496776 2.051474 4.772332 11.978523 43 H 3.976989 3.229433 2.076833 4.559664 11.819906 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560183 1.561687 0.000000 16 C 4.344717 3.973131 3.595998 2.563681 1.398169 17 C 4.845626 4.977194 4.736248 3.832179 2.395859 18 C 5.237747 5.729098 5.113542 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529486 4.650665 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423973 22 C 6.825361 5.510700 3.564628 2.565755 3.608865 23 C 8.804507 7.156601 5.616297 4.720523 5.829738 24 C 9.012889 7.592355 5.670555 4.786020 5.750358 25 C 10.377924 9.017939 6.991395 6.156783 7.027251 26 C 11.481997 9.981353 8.108467 7.287298 8.231237 27 C 12.749616 11.305171 9.345239 8.548279 9.428778 28 C 13.017842 11.747959 9.605636 8.834281 9.585295 29 C 12.061900 10.948844 8.689734 7.934472 8.579967 30 C 10.717965 9.578862 7.348145 6.561054 7.249263 31 C 14.392287 13.156244 10.978663 10.229296 10.939770 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495379 3.750662 3.837861 2.795668 2.181849 35 H 6.026679 6.687190 6.189188 5.445186 3.883816 36 H 5.947938 5.246378 2.895133 2.195067 2.666982 37 H 9.627923 7.871384 6.526551 5.665853 6.792155 38 H 11.451950 9.813885 8.151095 7.331642 8.366282 39 H 13.615002 12.087492 10.224950 9.434116 10.358077 40 H 12.455950 11.492482 9.144184 8.431198 8.955903 41 H 10.017101 9.040675 6.715370 5.953415 6.518797 42 H 3.744260 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541186 4.669934 4.969510 4.268216 2.992809 22 C 4.481040 5.646675 6.066907 5.478817 4.284277 23 C 6.414624 7.601893 8.201555 7.777132 6.647643 24 C 6.526756 7.604457 7.972080 7.378929 6.293461 25 C 7.832324 8.819847 9.068350 8.414741 7.409758 26 C 8.944856 9.968045 10.311506 9.730040 8.716886 27 C 10.171562 11.131183 11.384081 10.758489 9.803447 28 C 10.415778 11.274395 11.356385 10.634854 9.762456 29 C 9.484575 10.279709 10.246077 9.450755 8.620342 30 C 8.159923 9.012830 9.046599 8.269325 7.368937 31 C 11.775618 12.585886 12.607035 11.865921 11.047048 32 H 5.000526 5.241925 5.486749 5.394264 5.087048 33 H 4.300708 5.449003 6.348563 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941958 4.849476 4.837429 3.896307 2.686478 37 H 7.271936 8.465384 9.144308 8.791255 7.676336 38 H 8.983147 10.074742 10.556845 10.065860 9.009087 39 H 11.048405 12.031735 12.345810 11.764365 10.798291 40 H 9.906728 10.604597 10.430586 9.569045 8.830637 41 H 7.503153 8.288315 8.207323 7.353795 6.492456 42 H 4.066164 5.018245 5.097704 4.181059 2.926679 43 H 4.459003 5.692813 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471990 5.548943 4.971854 3.755161 2.420694 30 C 5.105804 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621182 5.691925 4.221625 32 H 6.597217 7.805805 9.843001 10.006235 11.351953 33 H 4.647362 5.272128 6.604449 7.213962 8.658956 34 H 3.873378 4.587919 6.222884 6.566126 7.934752 35 H 6.005544 7.060656 9.142104 8.880168 9.914685 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202789 4.841565 2.712819 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954511 6.191979 5.917819 4.623419 3.405013 41 H 4.477278 3.778331 4.072515 2.667565 2.149516 42 H 2.693495 3.888618 6.088771 5.900610 7.096780 43 H 2.770972 3.487056 5.207084 5.385771 6.700959 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487675 13.739090 13.958971 12.959262 11.629403 33 H 9.508117 10.859792 11.418601 10.730033 9.361362 34 H 8.930894 10.212529 10.597673 9.780833 8.437131 35 H 11.152621 12.179113 12.099168 10.973425 9.829081 36 H 6.252520 7.325334 7.314223 6.223270 4.923509 37 H 2.884885 4.218201 5.267034 5.308201 4.319901 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300907 9.451892 9.560793 8.541514 7.253617 43 H 7.710245 8.960923 9.317973 8.508399 7.182897 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837304 4.164441 0.000000 34 H 11.983944 5.223558 3.852240 0.000000 35 H 13.306154 6.127083 7.329624 4.260525 0.000000 36 H 8.631923 6.781920 5.425935 4.510731 5.821339 37 H 6.598479 10.681997 7.213096 6.970204 10.069033 38 H 4.576446 12.487344 9.237036 8.839087 11.425715 39 H 2.672267 14.623646 11.576042 11.020423 13.141288 40 H 2.674152 13.303231 11.360614 10.303517 11.100499 41 H 4.593662 10.882742 8.935307 7.895425 8.977380 42 H 10.884598 4.586778 3.829323 4.541471 6.136481 43 H 10.692809 5.131888 2.758351 4.519483 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607794 2.211026 0.000000 39 H 8.326329 4.659041 2.450596 0.000000 40 H 6.547828 6.333920 4.960889 4.306018 0.000000 41 H 4.114859 4.805120 4.303109 4.959284 2.478255 42 H 2.668563 7.062686 8.474452 10.385491 8.879468 43 H 3.314975 6.034965 7.673027 9.783342 9.040148 41 42 43 41 H 0.000000 42 H 6.513378 0.000000 43 H 6.670137 1.782829 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): 0.3167422 0.0585090 0.0553885 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 2805.6456816269 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3021 2924. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2167 1835. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 4 cycles NFock= 4 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 0.000000218 0.000000075 0.000000214 2 9 -0.000001534 -0.000000489 0.000000721 3 9 -0.000000568 -0.000000181 -0.000000445 4 8 -0.000000529 -0.000000166 -0.000000006 5 1 -0.000000552 -0.000000181 0.000000274 6 7 -0.000001492 -0.000000487 -0.000000726 7 7 -0.000001231 -0.000000430 -0.000000806 8 7 -0.000000971 -0.000000313 -0.000000685 9 7 0.000000525 0.000000148 0.000000062 10 7 0.000002552 0.000000820 0.000000471 11 6 -0.000001536 -0.000000515 -0.000000834 12 6 -0.000001124 -0.000000348 -0.000000613 13 6 -0.000000584 -0.000000204 -0.000000637 14 6 -0.000000497 -0.000000134 -0.000000187 15 6 -0.000000777 -0.000000298 0.000000009 16 6 -0.000001028 -0.000000323 0.000000295 17 6 -0.000001285 -0.000000420 0.000000440 18 6 -0.000001307 -0.000000447 0.000000303 19 6 -0.000001054 -0.000000238 0.000000007 20 6 -0.000000797 -0.000000307 -0.000000132 21 6 -0.000000129 -0.000000049 -0.000000127 22 6 0.000000183 0.000000067 0.000000046 23 6 0.000000681 0.000000220 0.000000279 24 6 0.000000782 0.000000280 0.000000196 25 6 0.000001171 0.000000384 0.000000278 26 6 0.000001465 0.000000482 0.000000397 27 6 0.000001817 0.000000540 0.000000460 28 6 0.000001894 0.000000592 0.000000353 29 6 0.000001605 0.000000550 0.000000206 30 6 0.000001246 0.000000388 0.000000180 31 6 0.000002218 0.000000776 0.000000564 32 1 -0.000001806 -0.000000596 -0.000000922 33 1 -0.000000968 -0.000000323 -0.000000512 34 1 -0.000001049 -0.000000329 0.000000396 35 1 -0.000001471 -0.000000467 0.000000476 36 1 -0.000000082 -0.000000036 -0.000000239 37 1 0.000000848 0.000000281 0.000000422 38 1 0.000001411 0.000000466 0.000000478 39 1 0.000002036 0.000000669 0.000000583 40 1 0.000001645 0.000000543 0.000000200 41 1 0.000001014 0.000000325 0.000000099 42 1 -0.000000543 -0.000000189 -0.000000795 43 1 -0.000000395 -0.000000134 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002552 RMS 0.000000792 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 0.000000015 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 25 118 DE= 4.55D-11 DEPred=-1.16D-12 R=-3.91D+01 Trust test=-3.91D+01 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00075 0.00273 0.00373 0.00517 0.00677 Eigenvalues --- 0.01145 0.01497 0.01565 0.01716 0.01793 Eigenvalues --- 0.01800 0.01849 0.01968 0.02074 0.02082 Eigenvalues --- 0.02112 0.02125 0.02139 0.02147 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02278 Eigenvalues --- 0.02412 0.02431 0.02485 0.02509 0.02515 Eigenvalues --- 0.02578 0.03881 0.04909 0.04994 0.05416 Eigenvalues --- 0.05518 0.06264 0.06793 0.07039 0.07423 Eigenvalues --- 0.07758 0.08535 0.09311 0.11340 0.12780 Eigenvalues --- 0.14985 0.15695 0.15731 0.15875 0.15999 Eigenvalues --- 0.16002 0.16004 0.16016 0.16063 0.16153 Eigenvalues --- 0.16223 0.16364 0.19063 0.21641 0.22077 Eigenvalues --- 0.22684 0.22986 0.23286 0.23714 0.23812 Eigenvalues --- 0.23838 0.24145 0.24275 0.24830 0.24962 Eigenvalues --- 0.25107 0.25322 0.25863 0.26341 0.26427 Eigenvalues --- 0.27683 0.28648 0.32096 0.33812 0.34283 Eigenvalues --- 0.34448 0.34630 0.34982 0.35244 0.35355 Eigenvalues --- 0.35365 0.35378 0.35452 0.35564 0.35839 Eigenvalues --- 0.35924 0.36057 0.36526 0.36569 0.40033 Eigenvalues --- 0.40396 0.40864 0.41388 0.42126 0.42562 Eigenvalues --- 0.43335 0.44140 0.44873 0.45739 0.45936 Eigenvalues --- 0.46697 0.46786 0.47010 0.48079 0.48901 Eigenvalues --- 0.49762 0.50662 0.51912 0.52381 0.52653 Eigenvalues --- 0.53594 0.54060 0.54573 0.55846 0.57262 Eigenvalues --- 0.60125 0.66601 1.26645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-4.12674489D-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= 7.53291076D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 -0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 -0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 -0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 -0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 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2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 -0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 -0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 -0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 -0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 -0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 -0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 -0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11925 0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 0.00000 0.00000 0.00000 0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17956 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10032 -0.00000 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0.00000 0.00000 0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 -0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 -0.00001 -0.00001 -3.13205 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D79 -3.09277 -0.00000 0.00000 -0.00006 -0.00006 -3.09283 D80 0.04963 -0.00000 0.00000 -0.00005 -0.00005 0.04957 D81 0.05911 -0.00000 0.00000 -0.00006 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D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.588997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200644 5.357081 7.722681 2 9 0 -0.350339 7.417657 1.470767 3 9 0 2.953031 10.149578 4.813950 4 8 0 2.730529 5.925537 5.047787 5 1 0 1.785879 5.732427 4.980421 6 7 0 5.157764 6.088627 1.631122 7 7 0 4.905910 8.150346 2.525097 8 7 0 4.746084 7.199321 3.470542 9 7 0 1.883084 7.727618 8.746275 10 7 0 -0.105876 9.147195 15.942156 11 6 0 5.151224 7.434039 1.443926 12 6 0 4.894564 5.980237 2.920173 13 6 0 4.414741 7.548959 4.827986 14 6 0 2.915064 7.316998 5.135232 15 6 0 2.014599 8.094474 4.123520 16 6 0 1.193857 7.391048 3.236698 17 6 0 0.433592 8.105346 2.323398 18 6 0 0.416618 9.500908 2.307422 19 6 0 1.256342 10.198343 3.160843 20 6 0 2.045555 9.486267 4.024508 21 6 0 2.563439 7.842089 6.471010 22 6 0 2.206555 7.121617 7.593472 23 6 0 1.769031 5.504591 9.340601 24 6 0 1.643035 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069409 6.427815 12.128633 27 6 0 0.715334 6.893326 13.384765 28 6 0 0.558093 8.269108 13.595886 29 6 0 0.758911 9.171610 12.542472 30 6 0 1.112231 8.695749 11.291223 31 6 0 0.191972 8.753363 14.890236 32 1 0 5.338794 7.900890 0.486261 33 1 0 4.803962 5.067572 3.491063 34 1 0 1.168698 6.308301 3.199126 35 1 0 -0.299784 9.996150 1.651418 36 1 0 2.577588 8.920123 6.596197 37 1 0 1.618286 4.621557 9.947181 38 1 0 1.190631 5.359522 11.987070 39 1 0 0.561356 6.197747 14.202201 40 1 0 0.636792 10.236143 12.709734 41 1 0 1.268963 9.385412 10.469564 42 1 0 4.668681 8.597147 4.970088 43 1 0 4.999634 6.932024 5.514435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059739 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236356 0.000000 5 H 2.798733 4.440844 4.571781 0.966537 0.000000 6 N 6.810786 5.668442 5.610933 4.194242 4.765952 7 N 6.491200 5.410786 3.612411 4.005749 4.648607 8 N 5.287135 5.479078 3.704565 2.858791 3.632399 9 N 2.601545 7.616907 4.740659 4.200533 4.262850 10 N 9.340491 14.576425 11.584414 11.709464 11.636108 11 C 7.241716 5.501653 4.854201 4.595994 5.169897 12 C 5.541625 5.628140 4.973867 3.035256 3.737640 13 C 4.252742 5.830450 2.983288 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525693 3.617749 2.362372 2.463963 2.523065 16 C 5.027394 2.346010 3.632066 2.790900 2.478322 17 C 6.310918 1.347013 4.090148 4.177294 3.810406 18 C 7.048339 2.372372 3.624478 5.064292 4.818842 19 C 6.718623 3.629049 2.369366 4.898026 4.851358 20 C 5.545333 4.067068 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641751 4.177502 2.861061 2.989122 23 C 1.680986 8.371729 6.593052 4.419268 4.366161 24 C 2.560208 8.510919 6.059648 4.890891 4.877309 25 C 3.989391 9.733933 7.067454 6.350243 6.312804 26 C 4.673176 10.797480 8.420459 7.290404 7.217605 27 C 6.051891 11.973050 9.437655 8.631502 8.551418 28 C 6.758137 12.188878 9.294854 9.125887 9.064682 29 C 6.313447 11.264521 8.093246 8.402058 8.370619 30 C 5.006579 10.010693 6.888921 7.019505 7.004377 31 C 8.181891 13.496680 10.540608 10.550578 10.481938 32 H 8.287625 5.793876 5.429306 5.613607 6.125595 33 H 4.976713 6.014259 5.568013 2.731047 3.430605 34 H 4.736273 2.554480 4.532870 2.450178 1.971181 35 H 8.039486 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414236 9.140200 7.660981 5.190521 5.092232 38 H 4.382367 10.826039 8.803655 7.130589 7.041768 39 H 6.736332 12.822199 10.463094 9.411839 9.314355 40 H 7.149936 11.628958 8.228965 9.037174 9.019209 41 H 4.963955 9.352676 5.950295 6.595649 6.613788 42 H 4.915893 6.231132 2.319025 3.301511 4.064145 43 H 3.897582 6.723787 3.877102 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929590 6.025713 0.000000 10 N 15.552056 14.357199 13.523198 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787180 14.304057 13 C 3.592297 2.430270 1.440379 4.668424 12.104342 14 C 4.337901 3.386848 2.477433 3.777991 11.369490 15 C 4.484970 3.304203 2.947658 4.639153 12.053414 16 C 4.470652 3.855158 3.565074 5.562710 12.891936 17 C 5.183070 4.477091 4.553505 6.595229 13.669200 18 C 5.880434 4.693095 5.039287 6.837682 13.649325 19 C 5.869490 4.232944 4.611762 6.139571 12.896608 20 C 5.192119 3.494932 3.581879 5.041262 12.115030 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833800 4.842912 1.341949 8.896676 23 C 8.441604 7.955572 6.796510 2.303928 7.769451 24 C 8.857449 8.011280 6.991075 1.335947 6.853958 25 C 10.280558 9.321503 8.355862 2.435663 5.383672 26 C 11.270645 10.483976 9.437992 3.713745 4.829004 27 C 12.590903 11.707835 10.706652 4.855438 3.506360 28 C 13.002579 11.894536 11.009374 5.056437 2.591693 29 C 12.161918 10.889829 10.103830 4.214261 3.508034 30 C 10.792635 9.567362 8.752556 2.829886 4.828951 31 C 14.407082 13.246943 12.392110 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574544 13.992125 34 H 4.291800 4.220688 3.696657 5.770239 13.117494 35 H 6.712226 5.591919 6.049152 7.761967 14.317245 36 H 6.271096 4.752630 4.175315 2.554845 9.726227 37 H 9.156257 8.851449 7.640343 3.340646 7.706741 38 H 11.113748 10.541391 9.410491 4.073098 5.627620 39 H 13.385474 12.611207 11.562163 5.818471 3.488823 40 H 12.663994 11.238450 10.557994 4.853345 3.490833 41 H 10.203413 8.824247 8.115151 2.468836 5.647671 42 H 4.204827 2.496775 2.051474 4.772339 11.978532 43 H 3.976989 3.229433 2.076833 4.559676 11.819923 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344724 3.973135 3.596001 2.563682 1.398170 17 C 4.845635 4.977198 4.736251 3.832180 2.395859 18 C 5.237753 5.729100 5.113543 4.359839 2.798179 19 C 5.075361 5.575572 4.446806 3.866745 2.434741 20 C 4.529484 4.650662 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423970 22 C 6.825364 5.510704 3.564634 2.565755 3.608859 23 C 8.804515 7.156612 5.616308 4.720524 5.829729 24 C 9.012895 7.592364 5.670565 4.786021 5.750349 25 C 10.377930 9.017949 6.991405 6.156783 7.027240 26 C 11.482015 9.981376 8.108492 7.287300 8.231219 27 C 12.749632 11.305192 9.345262 8.548281 9.428759 28 C 13.017847 11.747969 9.605645 8.834280 9.585282 29 C 12.061894 10.948841 8.689728 7.934468 8.579961 30 C 10.717958 9.578858 7.348137 6.561050 7.249260 31 C 14.392292 13.156253 10.978672 10.229295 10.939757 32 H 1.081783 3.132121 4.452899 5.275256 4.931268 33 H 3.148258 1.080315 2.845372 3.366177 4.164455 34 H 4.495390 3.750669 3.837865 2.795669 2.181849 35 H 6.026687 6.687193 6.189189 5.445186 3.883816 36 H 5.947936 5.246376 2.895132 2.195067 2.666981 37 H 9.627931 7.871394 6.526561 5.665853 6.792146 38 H 11.451978 9.813919 8.151135 7.331648 8.366260 39 H 13.615025 12.087521 10.224982 9.434119 10.358055 40 H 12.455935 11.492470 9.144168 8.431193 8.955902 41 H 10.017083 9.040659 6.715347 5.953410 6.518802 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541181 4.669929 4.969505 4.268213 2.992807 22 C 4.481029 5.646662 6.066895 5.478809 4.284273 23 C 6.414607 7.601872 8.201535 7.777118 6.647635 24 C 6.526738 7.604435 7.972058 7.378914 6.293453 25 C 7.832304 8.819821 9.068324 8.414722 7.409748 26 C 8.944820 9.967999 10.311460 9.730009 8.716870 27 C 10.171527 11.131136 11.384034 10.758457 9.803430 28 C 10.415756 11.274365 11.356354 10.634831 9.762443 29 C 9.484567 10.279699 10.246065 9.450745 8.620335 30 C 8.159919 9.012824 9.046592 8.269319 7.368932 31 C 11.775595 12.585854 12.607002 11.865897 11.047034 32 H 5.000534 5.241935 5.486757 5.394265 5.087046 33 H 4.300709 5.449005 6.348563 6.246557 5.236243 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896306 2.686478 37 H 7.271919 8.465362 9.144287 8.791242 7.676329 38 H 8.983101 10.074681 10.556787 10.065822 9.009068 39 H 11.048361 12.031675 12.345752 11.764326 10.798270 40 H 9.906730 10.604601 10.430587 9.569043 8.830633 41 H 7.503165 8.288331 8.207338 7.353803 6.492458 42 H 4.066167 5.018248 5.097706 4.181059 2.926679 43 H 4.459005 5.692815 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971856 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221626 32 H 6.597217 7.805808 9.843008 10.006241 11.351958 33 H 4.647362 5.272133 6.604461 7.213972 8.658967 34 H 3.873374 4.587908 6.222866 6.566109 7.934732 35 H 6.005538 7.060643 9.142080 8.880142 9.914654 36 H 1.085371 2.089700 4.455488 3.866104 4.926004 37 H 4.832071 3.483720 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712819 2.746668 2.167436 39 H 8.153743 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477271 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888624 6.088782 5.900620 7.096790 43 H 2.770975 3.487066 5.207102 5.385788 6.700976 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487691 13.739104 13.958975 12.959255 11.629395 33 H 9.508142 10.859816 11.418613 10.730032 9.361359 34 H 8.930858 10.212493 10.597652 9.780827 8.437127 35 H 11.152566 12.179056 12.099130 10.973411 9.829072 36 H 6.252523 7.325336 7.314221 6.223264 4.923503 37 H 2.884886 4.218203 5.267039 5.308206 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397014 3.874970 3.394902 2.145416 1.084123 42 H 8.300935 9.451918 9.560803 8.541506 7.253607 43 H 7.710286 8.960961 9.317990 8.508395 7.182890 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837316 4.164441 0.000000 34 H 11.983921 5.223570 3.852244 0.000000 35 H 13.306113 6.127093 7.329625 4.260524 0.000000 36 H 8.631921 6.781918 5.425933 4.510729 5.821335 37 H 6.598484 10.682004 7.213108 6.970185 10.069008 38 H 4.576445 12.487370 9.237074 8.839039 11.425644 39 H 2.672267 14.623667 11.576074 11.020378 13.141217 40 H 2.674152 13.303215 11.360605 10.303520 11.100501 41 H 4.593663 10.882724 8.935293 7.895437 8.977397 42 H 10.884607 4.586777 3.829323 4.541476 6.136483 43 H 10.692826 5.131887 2.758352 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607801 2.211024 0.000000 39 H 8.326333 4.659042 2.450595 0.000000 40 H 6.547819 6.333926 4.960889 4.306018 0.000000 41 H 4.114847 4.805125 4.303109 4.959284 2.478254 42 H 2.668561 7.062697 8.474496 10.385526 8.879447 43 H 3.314974 6.034982 7.673087 9.783392 9.040129 41 42 43 41 H 0.000000 42 H 6.513347 0.000000 43 H 6.670107 1.782829 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): 0.3167416 0.0585091 0.0553886 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 2805.6459395642 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000053 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1475. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3003 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2439 2008. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000244 0.000000065 0.000000173 2 9 -0.000001530 -0.000000481 0.000000727 3 9 -0.000000580 -0.000000199 -0.000000482 4 8 -0.000000529 -0.000000189 -0.000000002 5 1 -0.000000546 -0.000000164 0.000000272 6 7 -0.000001618 -0.000000479 -0.000000696 7 7 -0.000001088 -0.000000410 -0.000000830 8 7 -0.000001139 -0.000000342 -0.000000693 9 7 0.000000515 0.000000171 0.000000080 10 7 0.000002543 0.000000830 0.000000497 11 6 -0.000001548 -0.000000472 -0.000000867 12 6 -0.000000909 -0.000000402 -0.000000576 13 6 -0.000000599 -0.000000200 -0.000000619 14 6 -0.000000526 -0.000000170 -0.000000178 15 6 -0.000000774 -0.000000202 -0.000000015 16 6 -0.000001058 -0.000000345 0.000000266 17 6 -0.000001298 -0.000000409 0.000000443 18 6 -0.000001262 -0.000000388 0.000000312 19 6 -0.000001021 -0.000000434 0.000000031 20 6 -0.000000853 -0.000000206 -0.000000108 21 6 -0.000000122 -0.000000055 -0.000000127 22 6 0.000000209 0.000000100 -0.000000015 23 6 0.000000641 0.000000211 0.000000347 24 6 0.000000781 0.000000260 0.000000223 25 6 0.000001180 0.000000372 0.000000293 26 6 0.000001466 0.000000489 0.000000421 27 6 0.000001834 0.000000594 0.000000459 28 6 0.000001883 0.000000625 0.000000372 29 6 0.000001576 0.000000509 0.000000253 30 6 0.000001223 0.000000404 0.000000206 31 6 0.000002256 0.000000732 0.000000441 32 1 -0.000001809 -0.000000593 -0.000000927 33 1 -0.000000970 -0.000000315 -0.000000517 34 1 -0.000001045 -0.000000342 0.000000389 35 1 -0.000001475 -0.000000470 0.000000470 36 1 -0.000000083 -0.000000026 -0.000000243 37 1 0.000000840 0.000000275 0.000000438 38 1 0.000001443 0.000000458 0.000000468 39 1 0.000002055 0.000000671 0.000000585 40 1 0.000001630 0.000000530 0.000000190 41 1 0.000000998 0.000000329 0.000000081 42 1 -0.000000540 -0.000000183 -0.000000792 43 1 -0.000000395 -0.000000145 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002543 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000023 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 25 119 DE= -1.68D-11 DEPred=-5.59D-12 R= 3.01D+00 Trust test= 3.01D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00076 0.00261 0.00375 0.00520 0.00676 Eigenvalues --- 0.01141 0.01493 0.01565 0.01717 0.01789 Eigenvalues --- 0.01800 0.01850 0.01964 0.02074 0.02082 Eigenvalues --- 0.02109 0.02126 0.02139 0.02147 0.02180 Eigenvalues --- 0.02183 0.02191 0.02211 0.02220 0.02275 Eigenvalues --- 0.02410 0.02432 0.02485 0.02509 0.02515 Eigenvalues --- 0.02570 0.03883 0.04908 0.05002 0.05510 Eigenvalues --- 0.05603 0.06258 0.06796 0.07057 0.07443 Eigenvalues --- 0.07760 0.08535 0.09313 0.11345 0.12788 Eigenvalues --- 0.15001 0.15701 0.15727 0.15874 0.15999 Eigenvalues --- 0.16002 0.16004 0.16016 0.16061 0.16152 Eigenvalues --- 0.16223 0.16363 0.19060 0.21630 0.22075 Eigenvalues --- 0.22698 0.22985 0.23286 0.23713 0.23817 Eigenvalues --- 0.23839 0.24146 0.24276 0.24821 0.24962 Eigenvalues --- 0.25109 0.25323 0.25863 0.26313 0.26430 Eigenvalues --- 0.27678 0.28655 0.32095 0.33809 0.34289 Eigenvalues --- 0.34437 0.34644 0.34983 0.35244 0.35355 Eigenvalues --- 0.35364 0.35378 0.35452 0.35564 0.35841 Eigenvalues --- 0.35924 0.36056 0.36539 0.36570 0.40025 Eigenvalues --- 0.40427 0.40854 0.41381 0.42129 0.42563 Eigenvalues --- 0.43342 0.44147 0.44878 0.45746 0.45934 Eigenvalues --- 0.46699 0.46785 0.47011 0.48070 0.48900 Eigenvalues --- 0.49758 0.50656 0.51911 0.52391 0.52666 Eigenvalues --- 0.53592 0.54058 0.54579 0.55837 0.57260 Eigenvalues --- 0.60123 0.66589 1.26648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.14424537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39198 0.60802 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 -0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49464 0.00000 -0.00000 0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 -0.00000 0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 -0.00000 0.00000 2.54315 R12 2.72192 0.00000 -0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 -0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 -0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 -0.00000 0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 -0.00000 0.00000 -0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 -0.00000 0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 -0.00000 0.00000 -0.00000 2.58818 R31 2.60917 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 -0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 -0.00000 0.00000 -0.00000 2.25323 A8 1.95708 0.00000 -0.00000 0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 -0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 -0.00000 0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 -0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 -0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 -0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 -0.00000 0.00000 1.91454 A21 1.83691 -0.00000 -0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 3.13505 D77 -3.13205 -0.00000 0.00000 -0.00000 0.00000 -3.13204 D78 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09283 0.00000 0.00003 0.00000 0.00003 -3.09279 D80 0.04957 0.00000 0.00003 0.00000 0.00003 0.04961 D81 0.05906 0.00000 0.00004 -0.00000 0.00004 0.05909 D82 -3.08173 0.00000 0.00003 0.00000 0.00003 -3.08169 D83 -3.13860 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13886 -0.00000 0.00000 -0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 -0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 -0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 -0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.675208D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200630 5.357082 7.722679 2 9 0 -0.350327 7.417674 1.470748 3 9 0 2.953034 10.149579 4.813953 4 8 0 2.730513 5.925538 5.047785 5 1 0 1.785862 5.732433 4.980418 6 7 0 5.157763 6.088617 1.631129 7 7 0 4.905915 8.150338 2.525104 8 7 0 4.746081 7.199313 3.470548 9 7 0 1.883078 7.727620 8.746274 10 7 0 -0.105863 9.147190 15.942163 11 6 0 5.151229 7.434030 1.443933 12 6 0 4.894559 5.980228 2.920180 13 6 0 4.414734 7.548952 4.827991 14 6 0 2.915054 7.316999 5.135231 15 6 0 2.014598 8.094479 4.123515 16 6 0 1.193859 7.391057 3.236688 17 6 0 0.433602 8.105359 2.323385 18 6 0 0.416634 9.500920 2.307410 19 6 0 1.256355 10.198352 3.160836 20 6 0 2.045560 9.486272 4.024505 21 6 0 2.563429 7.842090 6.471009 22 6 0 2.206544 7.121618 7.593470 23 6 0 1.769021 5.504592 9.340600 24 6 0 1.643030 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069449 6.427817 12.128644 27 6 0 0.715378 6.893326 13.384777 28 6 0 0.558099 8.269106 13.595891 29 6 0 0.758876 9.171606 12.542467 30 6 0 1.112194 8.695746 11.291217 31 6 0 0.191983 8.753359 14.890242 32 1 0 5.338804 7.900880 0.486269 33 1 0 4.803953 5.067564 3.491069 34 1 0 1.168697 6.308310 3.199115 35 1 0 -0.299762 9.996166 1.651401 36 1 0 2.577581 8.920123 6.596196 37 1 0 1.618273 4.621558 9.947180 38 1 0 1.190703 5.359526 11.987086 39 1 0 0.561433 6.197749 14.202221 40 1 0 0.636728 10.236136 12.709723 41 1 0 1.268894 9.385408 10.469551 42 1 0 4.668679 8.597138 4.970094 43 1 0 4.999622 6.932013 5.514442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059749 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440847 4.571781 0.966537 0.000000 6 N 6.810782 5.668436 5.610936 4.194242 4.765954 7 N 6.491196 5.410780 3.612414 4.005749 4.648608 8 N 5.287131 5.479074 3.704568 2.858792 3.632401 9 N 2.601545 7.616919 4.740659 4.200533 4.262851 10 N 9.340490 14.576448 11.584416 11.709464 11.636110 11 C 7.241712 5.501645 4.854204 4.595993 5.169898 12 C 5.541621 5.628137 4.973870 3.035257 3.737643 13 C 4.252737 5.830448 2.983291 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525697 3.617749 2.362372 2.463963 2.523066 16 C 5.027401 2.346010 3.632066 2.790900 2.478325 17 C 6.310927 1.347013 4.090148 4.177293 3.810408 18 C 7.048346 2.372372 3.624479 5.064292 4.818844 19 C 6.718628 3.629049 2.369366 4.898026 4.851359 20 C 5.545335 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802819 2.867426 2.393043 2.697614 22 C 1.769270 6.641760 4.177501 2.861060 2.989122 23 C 1.680986 8.371744 6.593051 4.419268 4.366164 24 C 2.560208 8.510934 6.059647 4.890891 4.877311 25 C 3.989390 9.733951 7.067453 6.350243 6.312805 26 C 4.673176 10.797515 8.420457 7.290403 7.217613 27 C 6.051890 11.973085 9.437654 8.631502 8.551425 28 C 6.758137 12.188899 9.294855 9.125887 9.064683 29 C 6.313447 11.264527 8.093250 8.402058 8.370615 30 C 5.006579 10.010696 6.888923 7.019505 7.004372 31 C 8.181890 13.496703 10.540609 10.550577 10.481940 32 H 8.287622 5.793867 5.429309 5.613607 6.125596 33 H 4.976709 6.014259 5.568016 2.731050 3.430610 34 H 4.736281 2.554480 4.532870 2.450177 1.971185 35 H 8.039495 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197480 3.374687 3.660455 37 H 2.414237 9.140216 7.660980 5.190522 5.092235 38 H 4.382366 10.826085 8.803650 7.130589 7.041781 39 H 6.736331 12.822243 10.463092 9.411839 9.314365 40 H 7.149936 11.628955 8.228970 9.037173 9.019203 41 H 4.963955 9.352663 5.950300 6.595649 6.613778 42 H 4.915888 6.231130 2.319028 3.301511 4.064145 43 H 3.897573 6.723785 3.877104 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002199 6.929588 6.025710 0.000000 10 N 15.552052 14.357197 13.523193 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516784 12 C 1.320105 2.205808 1.345778 6.787177 14.304052 13 C 3.592297 2.430270 1.440379 4.668420 12.104337 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639158 12.053422 16 C 4.470649 3.855154 3.565071 5.562719 12.891950 17 C 5.183065 4.477086 4.553502 6.595239 13.669219 18 C 5.880432 4.693092 5.039286 6.837692 13.649345 19 C 5.869490 4.232943 4.611762 6.139578 12.896623 20 C 5.192120 3.494933 3.581880 5.041266 12.115039 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732480 5.833798 4.842909 1.341949 8.896676 23 C 8.441599 7.955568 6.796505 2.303928 7.769449 24 C 8.857445 8.011277 6.991070 1.335947 6.853958 25 C 10.280553 9.321499 8.355857 2.435663 5.383672 26 C 11.270633 10.483965 9.437979 3.713745 4.829004 27 C 12.590893 11.707825 10.706639 4.855438 3.506360 28 C 13.002575 11.894533 11.009369 5.056437 2.591693 29 C 12.161921 10.889834 10.103834 4.214262 3.508034 30 C 10.792638 9.567367 8.752560 2.829887 4.828951 31 C 14.407078 13.246940 12.392106 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574541 13.992119 34 H 4.291794 4.220682 3.696652 5.770248 13.117508 35 H 6.712223 5.591915 6.049150 7.761979 14.317270 36 H 6.271097 4.752631 4.175316 2.554845 9.726228 37 H 9.156252 8.851445 7.640338 3.340646 7.706738 38 H 11.113730 10.541373 9.410470 4.073096 5.627621 39 H 13.385459 12.611193 11.562146 5.818471 3.488823 40 H 12.664001 11.238460 10.558003 4.853346 3.490832 41 H 10.203422 8.824259 8.115164 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772334 11.978527 43 H 3.976989 3.229433 2.076833 4.559669 11.819913 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177895 3.769913 2.560183 1.561687 0.000000 16 C 4.344719 3.973134 3.595999 2.563682 1.398170 17 C 4.845629 4.977197 4.736249 3.832180 2.395859 18 C 5.237749 5.729099 5.113543 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825362 5.510702 3.564630 2.565755 3.608863 23 C 8.804511 7.156606 5.616302 4.720523 5.829734 24 C 9.012891 7.592359 5.670559 4.786020 5.750354 25 C 10.377926 9.017944 6.991399 6.156783 7.027247 26 C 11.482004 9.981363 8.108477 7.287299 8.231230 27 C 12.749623 11.305180 9.345248 8.548280 9.428770 28 C 13.017844 11.747964 9.605640 8.834280 9.585290 29 C 12.061898 10.948844 8.689732 7.934470 8.579964 30 C 10.717962 9.578861 7.348142 6.561052 7.249262 31 C 14.392289 13.156248 10.978667 10.229296 10.939765 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495383 3.750666 3.837863 2.795669 2.181849 35 H 6.026681 6.687192 6.189189 5.445186 3.883816 36 H 5.947937 5.246377 2.895133 2.195067 2.666981 37 H 9.627927 7.871389 6.526555 5.665853 6.792151 38 H 11.451961 9.813899 8.151111 7.331644 8.366273 39 H 13.615011 12.087504 10.224963 9.434117 10.358068 40 H 12.455944 11.492478 9.144178 8.431196 8.955903 41 H 10.017094 9.040669 6.715361 5.953413 6.518799 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541184 4.669932 4.969508 4.268215 2.992808 22 C 4.481036 5.646670 6.066902 5.478813 4.284275 23 C 6.414617 7.601885 8.201546 7.777126 6.647640 24 C 6.526749 7.604448 7.972071 7.378923 6.293458 25 C 7.832316 8.819836 9.068339 8.414733 7.409754 26 C 8.944841 9.968026 10.311487 9.730027 8.716880 27 C 10.171548 11.131164 11.384062 10.758476 9.803440 28 C 10.415769 11.274383 11.356372 10.634844 9.762451 29 C 9.484572 10.279705 10.246071 9.450751 8.620339 30 C 8.159921 9.012827 9.046596 8.269322 7.368934 31 C 11.775609 12.585873 12.607022 11.865911 11.047042 32 H 5.000529 5.241928 5.486751 5.394263 5.087046 33 H 4.300709 5.449005 6.348564 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849475 4.837428 3.896306 2.686478 37 H 7.271929 8.465375 9.144299 8.791250 7.676333 38 H 8.983129 10.074717 10.556821 10.065845 9.009079 39 H 11.048387 12.031711 12.345786 11.764349 10.798283 40 H 9.906729 10.604598 10.430586 9.569044 8.830635 41 H 7.503158 8.288321 8.207329 7.353798 6.492457 42 H 4.066166 5.018247 5.097706 4.181059 2.926680 43 H 4.459004 5.692814 6.155333 5.497316 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548943 4.971854 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805806 9.843004 10.006237 11.351955 33 H 4.647363 5.272131 6.604455 7.213967 8.658961 34 H 3.873377 4.587914 6.222877 6.566119 7.934744 35 H 6.005541 7.060651 9.142094 8.880157 9.914673 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202791 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872809 5.057083 4.651610 3.403793 40 H 6.954509 6.191978 5.917820 4.623419 3.405013 41 H 4.477275 3.778330 4.072516 2.667565 2.149516 42 H 2.693496 3.888621 6.088775 5.900614 7.096784 43 H 2.770973 3.487060 5.207092 5.385778 6.700966 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487681 13.739095 13.958972 12.959259 11.629400 33 H 9.508128 10.859803 11.418606 10.730033 9.361362 34 H 8.930880 10.212515 10.597665 9.780831 8.437129 35 H 11.152599 12.179090 12.099152 10.973419 9.829077 36 H 6.252521 7.325335 7.314222 6.223268 4.923507 37 H 2.884885 4.218202 5.267036 5.308203 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300918 9.451902 9.560797 8.541510 7.253613 43 H 7.710262 8.960938 9.317980 8.508398 7.182894 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837309 4.164441 0.000000 34 H 11.983935 5.223562 3.852243 0.000000 35 H 13.306137 6.127086 7.329625 4.260525 0.000000 36 H 8.631922 6.781919 5.425935 4.510730 5.821337 37 H 6.598481 10.682001 7.213102 6.970196 10.069022 38 H 4.576446 12.487354 9.237052 8.839068 11.425686 39 H 2.672267 14.623654 11.576056 11.020405 13.141259 40 H 2.674152 13.303224 11.360612 10.303518 11.100499 41 H 4.593663 10.882734 8.935302 7.895430 8.977387 42 H 10.884602 4.586778 3.829323 4.541473 6.136482 43 H 10.692817 5.131888 2.758351 4.519484 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607797 2.211025 0.000000 39 H 8.326331 4.659041 2.450596 0.000000 40 H 6.547825 6.333922 4.960889 4.306018 0.000000 41 H 4.114854 4.805122 4.303109 4.959284 2.478255 42 H 2.668562 7.062690 8.474469 10.385504 8.879459 43 H 3.314975 6.034972 7.673051 9.783362 9.040141 41 42 43 41 H 0.000000 42 H 6.513366 0.000000 43 H 6.670126 1.782829 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): 0.3167419 0.0585090 0.0553885 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 2805.6457687058 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 466. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2039 752. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 466. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2989 859. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 3 cycles NFock= 3 Conv=0.73D-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 0.000000238 0.000000082 0.000000140 2 9 -0.000001522 -0.000000471 0.000000741 3 9 -0.000000548 -0.000000181 -0.000000441 4 8 -0.000000506 -0.000000154 -0.000000003 5 1 -0.000000576 -0.000000185 0.000000276 6 7 -0.000001482 -0.000000493 -0.000000732 7 7 -0.000001244 -0.000000445 -0.000000788 8 7 -0.000000960 -0.000000293 -0.000000710 9 7 0.000000520 0.000000284 0.000000018 10 7 0.000002533 0.000000844 0.000000533 11 6 -0.000001540 -0.000000501 -0.000000825 12 6 -0.000001137 -0.000000345 -0.000000592 13 6 -0.000000588 -0.000000216 -0.000000661 14 6 -0.000000451 -0.000000142 -0.000000253 15 6 -0.000000833 -0.000000236 -0.000000039 16 6 -0.000001037 -0.000000323 0.000000298 17 6 -0.000001250 -0.000000353 0.000000455 18 6 -0.000001203 -0.000000256 0.000000405 19 6 -0.000001090 -0.000000722 -0.000000024 20 6 -0.000000898 -0.000000136 -0.000000215 21 6 -0.000000102 -0.000000026 -0.000000212 22 6 0.000000170 -0.000000008 0.000000081 23 6 0.000000672 0.000000178 0.000000332 24 6 0.000000790 0.000000185 0.000000251 25 6 0.000001162 0.000000411 0.000000280 26 6 0.000001430 0.000000441 0.000000514 27 6 0.000001780 0.000000774 0.000000514 28 6 0.000001855 0.000000637 0.000000489 29 6 0.000001574 0.000000415 0.000000398 30 6 0.000001234 0.000000478 0.000000228 31 6 0.000002333 0.000000623 0.000000154 32 1 -0.000001806 -0.000000596 -0.000000925 33 1 -0.000000969 -0.000000333 -0.000000510 34 1 -0.000001047 -0.000000330 0.000000397 35 1 -0.000001464 -0.000000493 0.000000495 36 1 -0.000000084 0.000000007 -0.000000228 37 1 0.000000835 0.000000250 0.000000448 38 1 0.000001410 0.000000440 0.000000453 39 1 0.000002036 0.000000671 0.000000533 40 1 0.000001667 0.000000513 0.000000168 41 1 0.000001032 0.000000330 0.000000070 42 1 -0.000000544 -0.000000183 -0.000000789 43 1 -0.000000393 -0.000000140 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002533 RMS 0.000000795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000045 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 25 120 DE= -9.55D-12 DEPred=-8.68D-12 R= 1.10D+00 Trust test= 1.10D+00 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00078 0.00297 0.00373 0.00516 0.00676 Eigenvalues --- 0.01145 0.01500 0.01565 0.01717 0.01800 Eigenvalues --- 0.01801 0.01850 0.01971 0.02074 0.02082 Eigenvalues --- 0.02116 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02187 0.02191 0.02211 0.02220 0.02285 Eigenvalues --- 0.02416 0.02430 0.02486 0.02510 0.02516 Eigenvalues --- 0.02589 0.03888 0.04901 0.04992 0.05382 Eigenvalues --- 0.05518 0.06260 0.06794 0.07065 0.07444 Eigenvalues --- 0.07758 0.08535 0.09305 0.11373 0.12775 Eigenvalues --- 0.14964 0.15690 0.15737 0.15872 0.15993 Eigenvalues --- 0.16001 0.16006 0.16013 0.16059 0.16150 Eigenvalues --- 0.16218 0.16363 0.19076 0.21652 0.22075 Eigenvalues --- 0.22677 0.22988 0.23288 0.23708 0.23817 Eigenvalues --- 0.23836 0.24145 0.24270 0.24814 0.24963 Eigenvalues --- 0.25104 0.25319 0.25862 0.26307 0.26432 Eigenvalues --- 0.27681 0.28644 0.32103 0.33809 0.34277 Eigenvalues --- 0.34452 0.34619 0.34979 0.35242 0.35355 Eigenvalues --- 0.35362 0.35374 0.35452 0.35565 0.35841 Eigenvalues --- 0.35925 0.36058 0.36535 0.36571 0.40000 Eigenvalues --- 0.40345 0.40765 0.41421 0.42158 0.42572 Eigenvalues --- 0.43334 0.44112 0.44913 0.45747 0.45945 Eigenvalues --- 0.46699 0.46785 0.47015 0.48076 0.48870 Eigenvalues --- 0.49755 0.50667 0.51914 0.52360 0.52623 Eigenvalues --- 0.53575 0.54081 0.54577 0.55824 0.57257 Eigenvalues --- 0.60128 0.66601 1.26605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.59461817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42049 0.57951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 -0.00000 0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 -0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 -0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 -0.00000 0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 -0.00000 0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 -0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 0.00000 -0.00000 2.92587 R19 2.05570 0.00000 -0.00000 0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 -0.00000 0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 0.00000 2.63740 R25 2.62008 -0.00000 -0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 -0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 -0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 -0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 -0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 -0.00000 0.00000 1.90737 A3 1.78742 -0.00000 -0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 -0.00000 0.00000 0.00000 1.78572 A5 1.91617 0.00000 0.00000 -0.00000 0.00000 1.91617 A6 2.11302 -0.00000 -0.00000 0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 -0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 -0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 -0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 -0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 -0.00000 0.00000 0.00000 1.87895 A17 1.90908 0.00000 0.00000 -0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 -0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 0.00000 -0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 -0.00000 0.00000 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3.13505 D77 -3.13204 0.00000 -0.00000 0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D79 -3.09279 -0.00000 -0.00002 -0.00000 -0.00002 -3.09281 D80 0.04961 -0.00000 -0.00002 -0.00000 -0.00002 0.04959 D81 0.05909 -0.00000 -0.00002 -0.00000 -0.00002 0.05907 D82 -3.08169 -0.00000 -0.00002 -0.00000 -0.00002 -3.08171 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 -0.00000 0.00000 -0.00000 0.00725 D85 0.00218 0.00000 -0.00000 0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 -0.00000 0.00000 -0.00000 -3.13515 D87 3.13886 0.00000 -0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 -0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 -0.00000 0.00000 3.13671 D94 -0.00361 0.00000 0.00000 -0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 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=-8.539803D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200638 5.357081 7.722680 2 9 0 -0.350335 7.417664 1.470761 3 9 0 2.953034 10.149578 4.813951 4 8 0 2.730523 5.925537 5.047786 5 1 0 1.785872 5.732429 4.980420 6 7 0 5.157764 6.088624 1.631124 7 7 0 4.905912 8.150343 2.525100 8 7 0 4.746083 7.199318 3.470544 9 7 0 1.883082 7.727619 8.746275 10 7 0 -0.105872 9.147194 15.942158 11 6 0 5.151225 7.434036 1.443928 12 6 0 4.894563 5.980233 2.920175 13 6 0 4.414738 7.548956 4.827988 14 6 0 2.915060 7.316998 5.135231 15 6 0 2.014599 8.094476 4.123518 16 6 0 1.193858 7.391051 3.236694 17 6 0 0.433595 8.105351 2.323394 18 6 0 0.416624 9.500913 2.307418 19 6 0 1.256347 10.198346 3.160841 20 6 0 2.045557 9.486269 4.024507 21 6 0 2.563436 7.842089 6.471009 22 6 0 2.206551 7.121617 7.593471 23 6 0 1.769026 5.504591 9.340601 24 6 0 1.643033 6.851166 9.725541 25 6 0 1.270526 7.320971 11.068314 26 6 0 1.069425 6.427816 12.128637 27 6 0 0.715351 6.893327 13.384770 28 6 0 0.558095 8.269108 13.595888 29 6 0 0.758896 9.171609 12.542470 30 6 0 1.112216 8.695747 11.291220 31 6 0 0.191976 8.753362 14.890238 32 1 0 5.338796 7.900888 0.486264 33 1 0 4.803961 5.067569 3.491064 34 1 0 1.168697 6.308305 3.199122 35 1 0 -0.299776 9.996157 1.651413 36 1 0 2.577586 8.920123 6.596197 37 1 0 1.618280 4.621557 9.947181 38 1 0 1.190660 5.359524 11.987077 39 1 0 0.561387 6.197748 14.202209 40 1 0 0.636766 10.236141 12.709729 41 1 0 1.268935 9.385410 10.469559 42 1 0 4.668681 8.597142 4.970091 43 1 0 4.999630 6.932018 5.514437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059743 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798734 4.440845 4.571781 0.966537 0.000000 6 N 6.810786 5.668440 5.610933 4.194243 4.765953 7 N 6.491199 5.410784 3.612411 4.005749 4.648607 8 N 5.287134 5.479077 3.704566 2.858792 3.632400 9 N 2.601545 7.616911 4.740660 4.200533 4.262850 10 N 9.340490 14.576432 11.584415 11.709465 11.636108 11 C 7.241715 5.501650 4.854201 4.595994 5.169897 12 C 5.541625 5.628141 4.973868 3.035258 3.737643 13 C 4.252740 5.830449 2.983289 2.349550 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525694 3.617749 2.362372 2.463963 2.523065 16 C 5.027396 2.346010 3.632067 2.790900 2.478323 17 C 6.310922 1.347013 4.090148 4.177294 3.810407 18 C 7.048342 2.372372 3.624479 5.064292 4.818843 19 C 6.718624 3.629048 2.369366 4.898026 4.851358 20 C 5.545334 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802817 2.867427 2.393043 2.697614 22 C 1.769270 6.641754 4.177502 2.861061 2.989122 23 C 1.680987 8.371734 6.593053 4.419269 4.366162 24 C 2.560208 8.510924 6.059649 4.890891 4.877309 25 C 3.989391 9.733939 7.067454 6.350243 6.312804 26 C 4.673176 10.797493 8.420459 7.290404 7.217608 27 C 6.051891 11.973063 9.437655 8.631503 8.551420 28 C 6.758137 12.188885 9.294855 9.125888 9.064682 29 C 6.313447 11.264522 8.093248 8.402058 8.370617 30 C 5.006579 10.010693 6.888922 7.019506 7.004375 31 C 8.181891 13.496687 10.540609 10.550578 10.481938 32 H 8.287624 5.793872 5.429305 5.613607 6.125596 33 H 4.976714 6.014261 5.568014 2.731050 3.430609 34 H 4.736276 2.554480 4.532870 2.450177 1.971182 35 H 8.039489 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090994 2.197481 3.374687 3.660455 37 H 2.414237 9.140206 7.660982 5.190522 5.092233 38 H 4.382367 10.826057 8.803654 7.130590 7.041773 39 H 6.736331 12.822216 10.463094 9.411839 9.314359 40 H 7.149936 11.628955 8.228968 9.037174 9.019206 41 H 4.963955 9.352670 5.950298 6.595649 6.613784 42 H 4.915891 6.231132 2.319027 3.301511 4.064145 43 H 3.897579 6.723786 3.877103 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002200 6.929589 6.025712 0.000000 10 N 15.552055 14.357198 13.523196 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516786 12 C 1.320105 2.205808 1.345778 6.787180 14.304056 13 C 3.592297 2.430270 1.440379 4.668423 12.104340 14 C 4.337902 3.386848 2.477433 3.777992 11.369490 15 C 4.484970 3.304202 2.947658 4.639155 12.053417 16 C 4.470651 3.855157 3.565074 5.562713 12.891941 17 C 5.183068 4.477089 4.553504 6.595233 13.669206 18 C 5.880433 4.693093 5.039287 6.837686 13.649332 19 C 5.869489 4.232943 4.611761 6.139573 12.896613 20 C 5.192119 3.494932 3.581879 5.041263 12.115033 21 C 5.764518 4.599175 3.765620 2.377565 9.926286 22 C 6.732482 5.833799 4.842911 1.341949 8.896676 23 C 8.441604 7.955571 6.796509 2.303928 7.769450 24 C 8.857448 8.011279 6.991074 1.335947 6.853958 25 C 10.280557 9.321501 8.355860 2.435663 5.383671 26 C 11.270641 10.483972 9.437987 3.713745 4.829004 27 C 12.590900 11.707831 10.706647 4.855438 3.506360 28 C 13.002578 11.894535 11.009373 5.056437 2.591693 29 C 12.161920 10.889831 10.103832 4.214261 3.508034 30 C 10.792637 9.567364 8.752558 2.829886 4.828951 31 C 14.407081 13.246942 12.392109 6.454477 1.162047 32 H 2.151227 2.099160 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574545 13.992124 34 H 4.291798 4.220685 3.696656 5.770242 13.117499 35 H 6.712225 5.591917 6.049152 7.761971 14.317253 36 H 6.271096 4.752630 4.175315 2.554845 9.726227 37 H 9.156257 8.851449 7.640342 3.340646 7.706740 38 H 11.113742 10.541384 9.410484 4.073097 5.627620 39 H 13.385469 12.611202 11.562156 5.818471 3.488823 40 H 12.663997 11.238454 10.557998 4.853345 3.490832 41 H 10.203417 8.824252 8.115157 2.468837 5.647671 42 H 4.204827 2.496776 2.051474 4.772337 11.978530 43 H 3.976989 3.229433 2.076833 4.559673 11.819920 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548301 0.000000 15 C 4.177895 3.769914 2.560184 1.561687 0.000000 16 C 4.344722 3.973136 3.596001 2.563682 1.398170 17 C 4.845632 4.977199 4.736251 3.832180 2.395859 18 C 5.237751 5.729100 5.113543 4.359839 2.798179 19 C 5.075359 5.575573 4.446806 3.866745 2.434741 20 C 4.529483 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423971 22 C 6.825363 5.510704 3.564633 2.565756 3.608860 23 C 8.804514 7.156611 5.616306 4.720524 5.829731 24 C 9.012894 7.592363 5.670563 4.786021 5.750351 25 C 10.377929 9.017948 6.991403 6.156783 7.027243 26 C 11.482011 9.981372 8.108487 7.287300 8.231223 27 C 12.749629 11.305189 9.345257 8.548281 9.428763 28 C 13.017846 11.747968 9.605643 8.834280 9.585285 29 C 12.061896 10.948843 8.689730 7.934469 8.579962 30 C 10.717960 9.578860 7.348139 6.561051 7.249260 31 C 14.392290 13.156252 10.978670 10.229296 10.939760 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495387 3.750670 3.837865 2.795669 2.181849 35 H 6.026684 6.687194 6.189190 5.445186 3.883816 36 H 5.947936 5.246377 2.895132 2.195067 2.666981 37 H 9.627931 7.871394 6.526560 5.665854 6.792148 38 H 11.451972 9.813913 8.151125 7.331647 8.366265 39 H 13.615019 12.087515 10.224974 9.434118 10.358060 40 H 12.455939 11.492474 9.144172 8.431195 8.955902 41 H 10.017087 9.040664 6.715353 5.953411 6.518800 42 H 3.744261 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765344 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541182 4.669930 4.969506 4.268213 2.992808 22 C 4.481032 5.646665 6.066898 5.478810 4.284274 23 C 6.414611 7.601877 8.201539 7.777121 6.647637 24 C 6.526742 7.604440 7.972063 7.378917 6.293455 25 C 7.832308 8.819826 9.068329 8.414726 7.409750 26 C 8.944828 9.968009 10.311470 9.730016 8.716874 27 C 10.171535 11.131147 11.384044 10.758464 9.803433 28 C 10.415761 11.274371 11.356360 10.634835 9.762446 29 C 9.484568 10.279700 10.246066 9.450746 8.620336 30 C 8.159919 9.012825 9.046593 8.269319 7.368932 31 C 11.775599 12.585860 12.607009 11.865902 11.047037 32 H 5.000531 5.241932 5.486753 5.394263 5.087045 33 H 4.300712 5.449007 6.348565 6.246558 5.236245 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849474 4.837427 3.896306 2.686478 37 H 7.271923 8.465367 9.144291 8.791244 7.676330 38 H 8.983112 10.074695 10.556800 10.065831 9.009072 39 H 11.048371 12.031689 12.345765 11.764334 10.798275 40 H 9.906729 10.604599 10.430585 9.569043 8.830633 41 H 7.503161 8.288326 8.207333 7.353800 6.492457 42 H 4.066167 5.018249 5.097707 4.181060 2.926680 43 H 4.459005 5.692815 6.155334 5.497316 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420468 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105801 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621183 5.691925 4.221625 32 H 6.597216 7.805807 9.843007 10.006239 11.351956 33 H 4.647363 5.272134 6.604461 7.213972 8.658966 34 H 3.873375 4.587910 6.222870 6.566113 7.934736 35 H 6.005539 7.060645 9.142085 8.880147 9.914660 36 H 1.085371 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202793 4.841567 2.712818 2.746668 2.167436 39 H 8.153742 6.872810 5.057083 4.651610 3.403793 40 H 6.954507 6.191978 5.917821 4.623419 3.405013 41 H 4.477273 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888622 6.088779 5.900617 7.096788 43 H 2.770974 3.487064 5.207099 5.385785 6.700973 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487687 13.739100 13.958974 12.959256 11.629397 33 H 9.508139 10.859813 11.418612 10.730034 9.361362 34 H 8.930867 10.212502 10.597656 9.780828 8.437128 35 H 11.152578 12.179068 12.099137 10.973413 9.829073 36 H 6.252522 7.325336 7.314222 6.223266 4.923505 37 H 2.884886 4.218203 5.267037 5.308205 4.319904 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300928 9.451911 9.560800 8.541507 7.253609 43 H 7.710277 8.960953 9.317987 8.508397 7.182893 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837315 4.164441 0.000000 34 H 11.983926 5.223567 3.852246 0.000000 35 H 13.306121 6.127089 7.329627 4.260524 0.000000 36 H 8.631921 6.781918 5.425935 4.510729 5.821336 37 H 6.598482 10.682004 7.213109 6.970189 10.069013 38 H 4.576446 12.487364 9.237067 8.839050 11.425660 39 H 2.672267 14.623662 11.576069 11.020389 13.141233 40 H 2.674152 13.303218 11.360609 10.303519 11.100498 41 H 4.593662 10.882728 8.935298 7.895434 8.977392 42 H 10.884605 4.586778 3.829323 4.541475 6.136484 43 H 10.692823 5.131888 2.758351 4.519486 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607799 2.211024 0.000000 39 H 8.326332 4.659042 2.450595 0.000000 40 H 6.547822 6.333924 4.960889 4.306018 0.000000 41 H 4.114850 4.805124 4.303109 4.959284 2.478254 42 H 2.668561 7.062694 8.474485 10.385517 8.879452 43 H 3.314975 6.034979 7.673073 9.783381 9.040135 41 42 43 41 H 0.000000 42 H 6.513354 0.000000 43 H 6.670116 1.782829 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): 0.3167417 0.0585090 0.0553886 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 2805.6458402054 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2182. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2182. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2988 859. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000217 0.000000080 0.000000199 2 9 -0.000001537 -0.000000496 0.000000712 3 9 -0.000000593 -0.000000204 -0.000000457 4 8 -0.000000544 -0.000000170 -0.000000015 5 1 -0.000000530 -0.000000167 0.000000275 6 7 -0.000001487 -0.000000489 -0.000000684 7 7 -0.000001233 -0.000000369 -0.000000852 8 7 -0.000000962 -0.000000339 -0.000000690 9 7 0.000000517 0.000000130 0.000000085 10 7 0.000002545 0.000000831 0.000000499 11 6 -0.000001538 -0.000000519 -0.000000810 12 6 -0.000001130 -0.000000398 -0.000000655 13 6 -0.000000592 -0.000000177 -0.000000601 14 6 -0.000000524 -0.000000198 -0.000000149 15 6 -0.000000760 -0.000000232 0.000000014 16 6 -0.000001025 -0.000000348 0.000000292 17 6 -0.000001306 -0.000000442 0.000000429 18 6 -0.000001313 -0.000000439 0.000000293 19 6 -0.000001011 -0.000000235 0.000000052 20 6 -0.000000787 -0.000000293 -0.000000132 21 6 -0.000000135 -0.000000047 -0.000000101 22 6 0.000000203 0.000000088 -0.000000005 23 6 0.000000682 0.000000230 0.000000291 24 6 0.000000790 0.000000295 0.000000211 25 6 0.000001167 0.000000376 0.000000272 26 6 0.000001474 0.000000480 0.000000377 27 6 0.000001829 0.000000548 0.000000461 28 6 0.000001885 0.000000618 0.000000379 29 6 0.000001594 0.000000546 0.000000213 30 6 0.000001239 0.000000377 0.000000181 31 6 0.000002234 0.000000753 0.000000505 32 1 -0.000001806 -0.000000596 -0.000000916 33 1 -0.000000972 -0.000000311 -0.000000514 34 1 -0.000001050 -0.000000338 0.000000397 35 1 -0.000001479 -0.000000464 0.000000460 36 1 -0.000000083 -0.000000049 -0.000000242 37 1 0.000000846 0.000000287 0.000000416 38 1 0.000001428 0.000000477 0.000000483 39 1 0.000002052 0.000000666 0.000000590 40 1 0.000001631 0.000000537 0.000000191 41 1 0.000000998 0.000000325 0.000000092 42 1 -0.000000541 -0.000000187 -0.000000802 43 1 -0.000000394 -0.000000137 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002545 RMS 0.000000793 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 0.000000016 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 25 121 DE= -2.73D-12 DEPred=-8.54D-12 R= 3.20D-01 Trust test= 3.20D-01 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00077 0.00276 0.00375 0.00520 0.00675 Eigenvalues --- 0.01142 0.01493 0.01565 0.01716 0.01792 Eigenvalues --- 0.01800 0.01850 0.01965 0.02074 0.02082 Eigenvalues --- 0.02110 0.02126 0.02139 0.02147 0.02180 Eigenvalues --- 0.02184 0.02191 0.02211 0.02220 0.02276 Eigenvalues --- 0.02412 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02573 0.03886 0.04894 0.04997 0.05505 Eigenvalues --- 0.05528 0.06257 0.06795 0.07064 0.07443 Eigenvalues --- 0.07757 0.08535 0.09314 0.11348 0.12788 Eigenvalues --- 0.15000 0.15700 0.15730 0.15872 0.15998 Eigenvalues --- 0.16002 0.16004 0.16015 0.16061 0.16151 Eigenvalues --- 0.16222 0.16363 0.19070 0.21641 0.22075 Eigenvalues --- 0.22688 0.22985 0.23285 0.23713 0.23815 Eigenvalues --- 0.23836 0.24143 0.24277 0.24818 0.24962 Eigenvalues --- 0.25108 0.25319 0.25863 0.26311 0.26433 Eigenvalues --- 0.27676 0.28656 0.32096 0.33808 0.34289 Eigenvalues --- 0.34439 0.34644 0.34983 0.35243 0.35355 Eigenvalues --- 0.35364 0.35378 0.35452 0.35564 0.35842 Eigenvalues --- 0.35925 0.36057 0.36543 0.36571 0.40006 Eigenvalues --- 0.40425 0.40822 0.41395 0.42140 0.42566 Eigenvalues --- 0.43342 0.44111 0.44888 0.45745 0.45935 Eigenvalues --- 0.46701 0.46784 0.47009 0.48067 0.48901 Eigenvalues --- 0.49759 0.50664 0.51910 0.52374 0.52661 Eigenvalues --- 0.53584 0.54065 0.54581 0.55835 0.57257 Eigenvalues --- 0.60127 0.66581 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.68018869D-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: 0.72363 0.27637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 0.00000 3.34344 R2 3.17660 -0.00000 -0.00000 0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 -0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 -0.00000 0.00000 -0.00000 2.52457 R15 2.19595 0.00000 -0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 -0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 0.00000 2.05570 R20 2.06484 -0.00000 -0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 -0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 -0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63760 0.00000 -0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 0.00000 -0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 0.00000 2.58818 R31 2.60917 -0.00000 -0.00000 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-0.00361 -0.00000 -0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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=-9.776933D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200636 5.357081 7.722680 2 9 0 -0.350332 7.417667 1.470756 3 9 0 2.953033 10.149579 4.813951 4 8 0 2.730520 5.925537 5.047785 5 1 0 1.785869 5.732431 4.980419 6 7 0 5.157764 6.088622 1.631126 7 7 0 4.905913 8.150341 2.525101 8 7 0 4.746082 7.199316 3.470545 9 7 0 1.883081 7.727619 8.746275 10 7 0 -0.105869 9.147193 15.942160 11 6 0 5.151226 7.434034 1.443930 12 6 0 4.894562 5.980232 2.920177 13 6 0 4.414737 7.548955 4.827989 14 6 0 2.915058 7.316998 5.135231 15 6 0 2.014598 8.094477 4.123517 16 6 0 1.193858 7.391053 3.236692 17 6 0 0.433597 8.105354 2.323390 18 6 0 0.416627 9.500915 2.307415 19 6 0 1.256349 10.198347 3.160839 20 6 0 2.045558 9.486270 4.024507 21 6 0 2.563434 7.842089 6.471009 22 6 0 2.206549 7.121617 7.593471 23 6 0 1.769025 5.504591 9.340601 24 6 0 1.643032 6.851166 9.725541 25 6 0 1.270526 7.320971 11.068314 26 6 0 1.069432 6.427816 12.128639 27 6 0 0.715359 6.893326 13.384772 28 6 0 0.558096 8.269107 13.595889 29 6 0 0.758891 9.171608 12.542469 30 6 0 1.112210 8.695747 11.291219 31 6 0 0.191978 8.753361 14.890240 32 1 0 5.338799 7.900885 0.486265 33 1 0 4.803958 5.067567 3.491066 34 1 0 1.168697 6.308306 3.199120 35 1 0 -0.299771 9.996159 1.651409 36 1 0 2.577584 8.920123 6.596197 37 1 0 1.618278 4.621557 9.947181 38 1 0 1.190672 5.359524 11.987079 39 1 0 0.561400 6.197748 14.202213 40 1 0 0.636756 10.236139 12.709728 41 1 0 1.268924 9.385410 10.469557 42 1 0 4.668680 8.597141 4.970092 43 1 0 4.999627 6.932017 5.514439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059745 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951084 4.236357 0.000000 5 H 2.798734 4.440846 4.571781 0.966537 0.000000 6 N 6.810785 5.668439 5.610934 4.194243 4.765954 7 N 6.491198 5.410782 3.612412 4.005749 4.648608 8 N 5.287133 5.479076 3.704566 2.858792 3.632401 9 N 2.601545 7.616914 4.740659 4.200533 4.262850 10 N 9.340490 14.576438 11.584415 11.709464 11.636109 11 C 7.241714 5.501648 4.854202 4.595994 5.169898 12 C 5.541623 5.628139 4.973869 3.035257 3.737643 13 C 4.252739 5.830449 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525695 3.617749 2.362372 2.463963 2.523066 16 C 5.027398 2.346010 3.632067 2.790900 2.478324 17 C 6.310923 1.347013 4.090148 4.177293 3.810407 18 C 7.048343 2.372372 3.624479 5.064292 4.818843 19 C 6.718626 3.629048 2.369366 4.898026 4.851358 20 C 5.545334 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802818 2.867427 2.393043 2.697614 22 C 1.769270 6.641756 4.177502 2.861061 2.989122 23 C 1.680987 8.371738 6.593052 4.419268 4.366163 24 C 2.560208 8.510928 6.059648 4.890891 4.877310 25 C 3.989390 9.733944 7.067454 6.350243 6.312805 26 C 4.673176 10.797500 8.420459 7.290404 7.217610 27 C 6.051891 11.973070 9.437655 8.631502 8.551422 28 C 6.758137 12.188890 9.294855 9.125887 9.064682 29 C 6.313447 11.264525 8.093249 8.402058 8.370617 30 C 5.006579 10.010695 6.888923 7.019506 7.004374 31 C 8.181891 13.496693 10.540609 10.550578 10.481939 32 H 8.287623 5.793870 5.429306 5.613607 6.125596 33 H 4.976712 6.014260 5.568015 2.731050 3.430609 34 H 4.736278 2.554480 4.532870 2.450177 1.971183 35 H 8.039491 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090994 2.197481 3.374687 3.660455 37 H 2.414237 9.140209 7.660981 5.190522 5.092234 38 H 4.382366 10.826066 8.803653 7.130589 7.041775 39 H 6.736331 12.822225 10.463093 9.411839 9.314361 40 H 7.149936 11.628956 8.228969 9.037174 9.019205 41 H 4.963955 9.352669 5.950298 6.595649 6.613782 42 H 4.915890 6.231131 2.319027 3.301511 4.064145 43 H 3.897577 6.723786 3.877104 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002200 6.929589 6.025711 0.000000 10 N 15.552053 14.357198 13.523195 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516785 12 C 1.320105 2.205808 1.345778 6.787179 14.304055 13 C 3.592297 2.430270 1.440379 4.668422 12.104339 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639156 12.053419 16 C 4.470650 3.855156 3.565073 5.562715 12.891944 17 C 5.183067 4.477088 4.553503 6.595235 13.669211 18 C 5.880433 4.693093 5.039287 6.837688 13.649337 19 C 5.869489 4.232943 4.611761 6.139575 12.896617 20 C 5.192120 3.494932 3.581880 5.041264 12.115035 21 C 5.764518 4.599175 3.765620 2.377565 9.926287 22 C 6.732481 5.833799 4.842910 1.341949 8.896676 23 C 8.441602 7.955570 6.796507 2.303928 7.769450 24 C 8.857447 8.011278 6.991073 1.335947 6.853958 25 C 10.280555 9.321501 8.355859 2.435663 5.383671 26 C 11.270638 10.483969 9.437985 3.713745 4.829004 27 C 12.590897 11.707829 10.706645 4.855438 3.506360 28 C 13.002577 11.894534 11.009371 5.056437 2.591693 29 C 12.161920 10.889832 10.103832 4.214262 3.508034 30 C 10.792637 9.567365 8.752558 2.829886 4.828951 31 C 14.407080 13.246941 12.392108 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434182 33 H 2.151071 3.232179 2.132633 6.574543 13.992122 34 H 4.291797 4.220684 3.696655 5.770244 13.117502 35 H 6.712224 5.591916 6.049151 7.761974 14.317259 36 H 6.271097 4.752630 4.175315 2.554845 9.726228 37 H 9.156255 8.851447 7.640340 3.340646 7.706739 38 H 11.113738 10.541380 9.410479 4.073097 5.627620 39 H 13.385465 12.611199 11.562153 5.818471 3.488823 40 H 12.663998 11.238455 10.558000 4.853346 3.490832 41 H 10.203418 8.824254 8.115158 2.468838 5.647671 42 H 4.204827 2.496776 2.051474 4.772336 11.978528 43 H 3.976989 3.229433 2.076833 4.559672 11.819917 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548301 0.000000 15 C 4.177895 3.769914 2.560183 1.561687 0.000000 16 C 4.344721 3.973135 3.596000 2.563682 1.398170 17 C 4.845631 4.977198 4.736250 3.832180 2.395859 18 C 5.237750 5.729100 5.113543 4.359839 2.798179 19 C 5.075359 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423971 22 C 6.825363 5.510703 3.564632 2.565756 3.608861 23 C 8.804513 7.156610 5.616305 4.720524 5.829732 24 C 9.012893 7.592362 5.670562 4.786021 5.750352 25 C 10.377928 9.017946 6.991401 6.156783 7.027244 26 C 11.482009 9.981369 8.108484 7.287300 8.231226 27 C 12.749627 11.305186 9.345254 8.548280 9.428766 28 C 13.017845 11.747966 9.605642 8.834280 9.585287 29 C 12.061896 10.948843 8.689730 7.934470 8.579963 30 C 10.717960 9.578860 7.348140 6.561052 7.249261 31 C 14.392290 13.156251 10.978669 10.229296 10.939762 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495386 3.750668 3.837864 2.795669 2.181849 35 H 6.026683 6.687193 6.189189 5.445186 3.883816 36 H 5.947936 5.246377 2.895132 2.195067 2.666981 37 H 9.627929 7.871392 6.526558 5.665854 6.792149 38 H 11.451968 9.813908 8.151121 7.331646 8.366267 39 H 13.615017 12.087511 10.224971 9.434118 10.358063 40 H 12.455940 11.492475 9.144173 8.431195 8.955902 41 H 10.017089 9.040665 6.715355 5.953412 6.518800 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541183 4.669931 4.969507 4.268214 2.992808 22 C 4.481033 5.646667 6.066899 5.478811 4.284274 23 C 6.414613 7.601880 8.201542 7.777123 6.647638 24 C 6.526744 7.604443 7.972066 7.378920 6.293456 25 C 7.832311 8.819830 9.068333 8.414729 7.409752 26 C 8.944833 9.968015 10.311476 9.730020 8.716876 27 C 10.171540 11.131153 11.384050 10.758468 9.803436 28 C 10.415764 11.274375 11.356364 10.634839 9.762448 29 C 9.484570 10.279703 10.246069 9.450748 8.620337 30 C 8.159921 9.012826 9.046595 8.269321 7.368933 31 C 11.775603 12.585865 12.607013 11.865905 11.047039 32 H 5.000530 5.241931 5.486752 5.394263 5.087045 33 H 4.300711 5.449006 6.348565 6.246558 5.236245 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849474 4.837427 3.896306 2.686478 37 H 7.271925 8.465370 9.144294 8.791246 7.676331 38 H 8.983117 10.074702 10.556807 10.065835 9.009074 39 H 11.048376 12.031696 12.345772 11.764339 10.798277 40 H 9.906730 10.604600 10.430586 9.569044 8.830634 41 H 7.503161 8.288326 8.207333 7.353800 6.492458 42 H 4.066167 5.018248 5.097706 4.181060 2.926679 43 H 4.459004 5.692815 6.155333 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548942 4.971855 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621183 5.691925 4.221625 32 H 6.597216 7.805807 9.843006 10.006239 11.351956 33 H 4.647363 5.272133 6.604458 7.213970 8.658964 34 H 3.873376 4.587912 6.222873 6.566115 7.934739 35 H 6.005540 7.060647 9.142088 8.880151 9.914665 36 H 1.085371 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202792 4.841567 2.712819 2.746667 2.167436 39 H 8.153742 6.872810 5.057083 4.651610 3.403793 40 H 6.954508 6.191978 5.917820 4.623419 3.405013 41 H 4.477273 3.778329 4.072517 2.667565 2.149516 42 H 2.693496 3.888622 6.088778 5.900616 7.096786 43 H 2.770974 3.487063 5.207096 5.385782 6.700971 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487686 13.739099 13.958973 12.959257 11.629397 33 H 9.508135 10.859809 11.418610 10.730034 9.361361 34 H 8.930871 10.212506 10.597659 9.780829 8.437129 35 H 11.152585 12.179075 12.099143 10.973416 9.829075 36 H 6.252522 7.325335 7.314222 6.223266 4.923505 37 H 2.884886 4.218202 5.267037 5.308204 4.319903 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300925 9.451908 9.560799 8.541508 7.253610 43 H 7.710272 8.960948 9.317985 8.508397 7.182893 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837312 4.164441 0.000000 34 H 11.983929 5.223565 3.852245 0.000000 35 H 13.306127 6.127088 7.329626 4.260524 0.000000 36 H 8.631922 6.781918 5.425934 4.510729 5.821336 37 H 6.598482 10.682003 7.213106 6.970192 10.069017 38 H 4.576446 12.487361 9.237062 8.839056 11.425668 39 H 2.672267 14.623660 11.576065 11.020394 13.141241 40 H 2.674152 13.303220 11.360609 10.303519 11.100500 41 H 4.593662 10.882729 8.935299 7.895433 8.977391 42 H 10.884603 4.586778 3.829323 4.541475 6.136483 43 H 10.692821 5.131888 2.758351 4.519485 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607799 2.211024 0.000000 39 H 8.326332 4.659041 2.450595 0.000000 40 H 6.547823 6.333923 4.960889 4.306018 0.000000 41 H 4.114851 4.805124 4.303109 4.959284 2.478254 42 H 2.668561 7.062693 8.474480 10.385513 8.879454 43 H 3.314975 6.034977 7.673066 9.783375 9.040136 41 42 43 41 H 0.000000 42 H 6.513357 0.000000 43 H 6.670118 1.782829 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): 0.3167418 0.0585090 0.0553885 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 2805.6458239055 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1467. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2093 1781. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2769 82. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 2 cycles NFock= 2 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 0.000000227 0.000000080 0.000000170 2 9 -0.000001546 -0.000000499 0.000000707 3 9 -0.000000643 -0.000000244 -0.000000509 4 8 -0.000000560 -0.000000189 -0.000000014 5 1 -0.000000508 -0.000000157 0.000000278 6 7 -0.000001506 -0.000000470 -0.000000640 7 7 -0.000001216 -0.000000320 -0.000000915 8 7 -0.000000968 -0.000000372 -0.000000651 9 7 0.000000520 0.000000121 0.000000057 10 7 0.000002538 0.000000840 0.000000519 11 6 -0.000001542 -0.000000529 -0.000000811 12 6 -0.000001104 -0.000000449 -0.000000708 13 6 -0.000000606 -0.000000165 -0.000000559 14 6 -0.000000541 -0.000000219 -0.000000120 15 6 -0.000000755 -0.000000165 0.000000002 16 6 -0.000001025 -0.000000356 0.000000303 17 6 -0.000001319 -0.000000463 0.000000413 18 6 -0.000001309 -0.000000414 0.000000293 19 6 -0.000000981 -0.000000261 0.000000087 20 6 -0.000000746 -0.000000257 -0.000000102 21 6 -0.000000128 -0.000000034 -0.000000104 22 6 0.000000214 0.000000112 -0.000000036 23 6 0.000000670 0.000000238 0.000000318 24 6 0.000000774 0.000000297 0.000000257 25 6 0.000001170 0.000000369 0.000000282 26 6 0.000001473 0.000000501 0.000000355 27 6 0.000001821 0.000000548 0.000000456 28 6 0.000001879 0.000000644 0.000000396 29 6 0.000001599 0.000000538 0.000000223 30 6 0.000001244 0.000000361 0.000000195 31 6 0.000002250 0.000000728 0.000000447 32 1 -0.000001809 -0.000000594 -0.000000911 33 1 -0.000000971 -0.000000299 -0.000000512 34 1 -0.000001051 -0.000000345 0.000000391 35 1 -0.000001489 -0.000000462 0.000000458 36 1 -0.000000081 -0.000000063 -0.000000244 37 1 0.000000844 0.000000272 0.000000425 38 1 0.000001413 0.000000472 0.000000483 39 1 0.000002038 0.000000664 0.000000589 40 1 0.000001644 0.000000532 0.000000194 41 1 0.000001011 0.000000329 0.000000096 42 1 -0.000000537 -0.000000181 -0.000000806 43 1 -0.000000389 -0.000000138 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002538 RMS 0.000000793 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 0.000000020 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 25 122 Trust test= 0.00D+00 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00079 0.00280 0.00374 0.00517 0.00675 Eigenvalues --- 0.01142 0.01495 0.01565 0.01717 0.01797 Eigenvalues --- 0.01801 0.01850 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02127 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02281 Eigenvalues --- 0.02414 0.02431 0.02486 0.02509 0.02516 Eigenvalues --- 0.02581 0.03885 0.04895 0.04997 0.05470 Eigenvalues --- 0.05515 0.06258 0.06795 0.07063 0.07442 Eigenvalues --- 0.07753 0.08535 0.09321 0.11372 0.12785 Eigenvalues --- 0.14981 0.15700 0.15732 0.15876 0.15995 Eigenvalues --- 0.16002 0.16004 0.16014 0.16062 0.16150 Eigenvalues --- 0.16220 0.16360 0.19070 0.21657 0.22074 Eigenvalues --- 0.22678 0.22985 0.23286 0.23704 0.23808 Eigenvalues --- 0.23835 0.24143 0.24281 0.24811 0.24965 Eigenvalues --- 0.25106 0.25318 0.25862 0.26282 0.26434 Eigenvalues --- 0.27678 0.28656 0.32106 0.33808 0.34286 Eigenvalues --- 0.34461 0.34644 0.34985 0.35246 0.35354 Eigenvalues --- 0.35363 0.35378 0.35452 0.35564 0.35846 Eigenvalues --- 0.35925 0.36056 0.36525 0.36579 0.40012 Eigenvalues --- 0.40399 0.40767 0.41410 0.42140 0.42566 Eigenvalues --- 0.43346 0.44042 0.44887 0.45745 0.45936 Eigenvalues --- 0.46704 0.46785 0.47003 0.48067 0.48914 Eigenvalues --- 0.49760 0.50665 0.51902 0.52339 0.52688 Eigenvalues --- 0.53552 0.54084 0.54585 0.55837 0.57256 Eigenvalues --- 0.60141 0.66598 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.99275651D-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= 7.87720313D-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 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 -0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 -0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 -0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 -0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 0.00000 0.00000 -0.00000 -0.00000 1.84575 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23402 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 -0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08144 0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 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D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 0.00000 0.00000 0.00000 0.00000 1.16569 D39 -0.04184 0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12760 0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 0.00000 0.00000 0.00000 0.00000 2.00501 D42 -1.08076 0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00000 0.00000 -2.17956 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10032 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0.00000 -0.00003 -0.00003 0.05905 D82 -3.08171 -0.00000 0.00000 -0.00003 -0.00003 -3.08174 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13515 D87 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 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=-1.849484D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200649 5.357081 7.722682 2 9 0 -0.350344 7.417652 1.470773 3 9 0 2.953031 10.149578 4.813948 4 8 0 2.730533 5.925536 5.047787 5 1 0 1.785883 5.732426 4.980423 6 7 0 5.157765 6.088629 1.631120 7 7 0 4.905908 8.150349 2.525095 8 7 0 4.746085 7.199323 3.470540 9 7 0 1.883087 7.727618 8.746275 10 7 0 -0.105881 9.147196 15.942154 11 6 0 5.151221 7.434042 1.443923 12 6 0 4.894567 5.980239 2.920172 13 6 0 4.414742 7.548962 4.827985 14 6 0 2.915066 7.316998 5.135232 15 6 0 2.014599 8.094473 4.123521 16 6 0 1.193856 7.391045 3.236701 17 6 0 0.433588 8.105342 2.323403 18 6 0 0.416614 9.500904 2.307426 19 6 0 1.256338 10.198340 3.160845 20 6 0 2.045553 9.486266 4.024508 21 6 0 2.563442 7.842089 6.471010 22 6 0 2.206558 7.121617 7.593472 23 6 0 1.769034 5.504591 9.340602 24 6 0 1.643037 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069396 6.427815 12.128629 27 6 0 0.715320 6.893326 13.384761 28 6 0 0.558091 8.269109 13.595885 29 6 0 0.758922 9.171612 12.542474 30 6 0 1.112244 8.695750 11.291225 31 6 0 0.191969 8.753363 14.890235 32 1 0 5.338789 7.900893 0.486258 33 1 0 4.803968 5.067575 3.491062 34 1 0 1.168697 6.308299 3.199130 35 1 0 -0.299790 9.996145 1.651423 36 1 0 2.577591 8.920123 6.596197 37 1 0 1.618291 4.621556 9.947182 38 1 0 1.190608 5.359520 11.987064 39 1 0 0.561332 6.197746 14.202195 40 1 0 0.636812 10.236145 12.709738 41 1 0 1.268985 9.385414 10.469569 42 1 0 4.668682 8.597149 4.970086 43 1 0 4.999638 6.932027 5.514433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059736 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798732 4.440844 4.571781 0.966537 0.000000 6 N 6.810787 5.668445 5.610931 4.194242 4.765951 7 N 6.491200 5.410787 3.612409 4.005749 4.648606 8 N 5.287136 5.479080 3.704564 2.858791 3.632399 9 N 2.601545 7.616903 4.740660 4.200533 4.262849 10 N 9.340491 14.576417 11.584415 11.709464 11.636107 11 C 7.241716 5.501655 4.854199 4.595993 5.169896 12 C 5.541626 5.628143 4.973866 3.035256 3.737641 13 C 4.252743 5.830451 2.983288 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525692 3.617749 2.362372 2.463963 2.523065 16 C 5.027391 2.346010 3.632066 2.790901 2.478322 17 C 6.310916 1.347013 4.090148 4.177294 3.810405 18 C 7.048337 2.372372 3.624478 5.064293 4.818842 19 C 6.718621 3.629049 2.369366 4.898026 4.851358 20 C 5.545332 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802815 2.867427 2.393043 2.697615 22 C 1.769270 6.641749 4.177502 2.861061 2.989121 23 C 1.680987 8.371724 6.593053 4.419268 4.366160 24 C 2.560208 8.510914 6.059649 4.890891 4.877308 25 C 3.989391 9.733927 7.067455 6.350243 6.312803 26 C 4.673176 10.797469 8.420461 7.290404 7.217602 27 C 6.051891 11.973039 9.437657 8.631502 8.551415 28 C 6.758138 12.188871 9.294855 9.125887 9.064681 29 C 6.313447 11.264520 8.093247 8.402058 8.370619 30 C 5.006579 10.010693 6.888921 7.019506 7.004378 31 C 8.181891 13.496673 10.540609 10.550577 10.481937 32 H 8.287625 5.793878 5.429303 5.613607 6.125594 33 H 4.976715 6.014263 5.568012 2.731048 3.430606 34 H 4.736270 2.554480 4.532870 2.450178 1.971180 35 H 8.039484 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090992 2.197482 3.374687 3.660456 37 H 2.414236 9.140195 7.660982 5.190521 5.092231 38 H 4.382367 10.826024 8.803657 7.130589 7.041763 39 H 6.736332 12.822185 10.463096 9.411839 9.314351 40 H 7.149936 11.628960 8.228965 9.037174 9.019211 41 H 4.963955 9.352681 5.950295 6.595650 6.613791 42 H 4.915894 6.231133 2.319024 3.301511 4.064145 43 H 3.897584 6.723788 3.877102 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350504 0.000000 9 N 8.002201 6.929591 6.025714 0.000000 10 N 15.552057 14.357200 13.523199 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005700 15.516788 12 C 1.320104 2.205808 1.345778 6.787181 14.304059 13 C 3.592297 2.430270 1.440379 4.668425 12.104344 14 C 4.337901 3.386848 2.477433 3.777991 11.369490 15 C 4.484971 3.304203 2.947658 4.639152 12.053412 16 C 4.470654 3.855160 3.565076 5.562708 12.891932 17 C 5.183071 4.477092 4.553506 6.595226 13.669194 18 C 5.880435 4.693095 5.039288 6.837680 13.649319 19 C 5.869489 4.232943 4.611761 6.139569 12.896605 20 C 5.192119 3.494931 3.581879 5.041261 12.115028 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833800 4.842912 1.341949 8.896676 23 C 8.441606 7.955574 6.796512 2.303928 7.769451 24 C 8.857450 8.011281 6.991077 1.335947 6.853958 25 C 10.280559 9.321504 8.355863 2.435663 5.383672 26 C 11.270648 10.483979 9.437996 3.713745 4.829004 27 C 12.590906 11.707839 10.706655 4.855438 3.506360 28 C 13.002580 11.894538 11.009376 5.056437 2.591693 29 C 12.161918 10.889828 10.103830 4.214261 3.508034 30 C 10.792634 9.567361 8.752554 2.829885 4.828951 31 C 14.407083 13.246944 12.392112 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434185 33 H 2.151071 3.232179 2.132633 6.574545 13.992127 34 H 4.291803 4.220689 3.696659 5.770237 13.117489 35 H 6.712228 5.591920 6.049153 7.761964 14.317238 36 H 6.271096 4.752630 4.175314 2.554846 9.726227 37 H 9.156258 8.851451 7.640344 3.340646 7.706742 38 H 11.113753 10.541396 9.410498 4.073098 5.627620 39 H 13.385478 12.611212 11.562168 5.818472 3.488823 40 H 12.663992 11.238447 10.557992 4.853344 3.490833 41 H 10.203410 8.824243 8.115148 2.468836 5.647671 42 H 4.204827 2.496776 2.051474 4.772340 11.978534 43 H 3.976989 3.229433 2.076833 4.559677 11.819926 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560184 1.561687 0.000000 16 C 4.344725 3.973138 3.596002 2.563682 1.398170 17 C 4.845636 4.977201 4.736252 3.832180 2.395859 18 C 5.237753 5.729101 5.113544 4.359839 2.798179 19 C 5.075360 5.575572 4.446806 3.866745 2.434741 20 C 4.529483 4.650662 3.164139 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423970 22 C 6.825364 5.510705 3.564634 2.565755 3.608858 23 C 8.804516 7.156614 5.616310 4.720524 5.829727 24 C 9.012896 7.592365 5.670567 4.786021 5.750347 25 C 10.377931 9.017950 6.991406 6.156783 7.027239 26 C 11.482018 9.981380 8.108497 7.287301 8.231216 27 C 12.749635 11.305196 9.345266 8.548281 9.428756 28 C 13.017848 11.747970 9.605647 8.834280 9.585280 29 C 12.061893 10.948841 8.689727 7.934468 8.579961 30 C 10.717957 9.578857 7.348136 6.561050 7.249260 31 C 14.392292 13.156255 10.978673 10.229295 10.939755 32 H 1.081783 3.132121 4.452899 5.275256 4.931267 33 H 3.148258 1.080315 2.845372 3.366178 4.164457 34 H 4.495392 3.750672 3.837867 2.795670 2.181849 35 H 6.026687 6.687195 6.189190 5.445186 3.883816 36 H 5.947936 5.246376 2.895131 2.195067 2.666980 37 H 9.627932 7.871396 6.526563 5.665853 6.792145 38 H 11.451983 9.813925 8.151141 7.331649 8.366255 39 H 13.615029 12.087526 10.224987 9.434119 10.358051 40 H 12.455933 11.492468 9.144165 8.431193 8.955902 41 H 10.017080 9.040656 6.715342 5.953409 6.518803 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541180 4.669928 4.969504 4.268212 2.992807 22 C 4.481028 5.646660 6.066893 5.478807 4.284272 23 C 6.414604 7.601869 8.201532 7.777116 6.647635 24 C 6.526735 7.604431 7.972055 7.378912 6.293452 25 C 7.832300 8.819817 9.068320 8.414720 7.409747 26 C 8.944814 9.967990 10.311452 9.730004 8.716868 27 C 10.171521 11.131128 11.384026 10.758452 9.803427 28 C 10.415752 11.274360 11.356349 10.634828 9.762442 29 C 9.484566 10.279698 10.246064 9.450744 8.620334 30 C 8.159919 9.012824 9.046592 8.269319 7.368932 31 C 11.775590 12.585848 12.606997 11.865894 11.047032 32 H 5.000535 5.241936 5.486756 5.394264 5.087045 33 H 4.300712 5.449007 6.348565 6.246557 5.236244 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941955 4.849473 4.837426 3.896305 2.686478 37 H 7.271916 8.465358 9.144284 8.791240 7.676328 38 H 8.983092 10.074669 10.556776 10.065816 9.009065 39 H 11.048353 12.031664 12.345741 11.764319 10.798267 40 H 9.906731 10.604602 10.430589 9.569045 8.830634 41 H 7.503168 8.288335 8.207342 7.353806 6.492460 42 H 4.066168 5.018249 5.097707 4.181059 2.926678 43 H 4.459006 5.692816 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726749 3.019095 2.506616 1.400876 27 C 7.219118 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971856 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597216 7.805808 9.843009 10.006241 11.351958 33 H 4.647363 5.272134 6.604463 7.213974 8.658969 34 H 3.873373 4.587906 6.222863 6.566105 7.934728 35 H 6.005537 7.060641 9.142077 8.880138 9.914649 36 H 1.085370 2.089700 4.455489 3.866105 4.926005 37 H 4.832071 3.483721 1.081856 2.240736 2.943589 38 H 6.202795 4.841569 2.712818 2.746668 2.167436 39 H 8.153743 6.872811 5.057083 4.651610 3.403793 40 H 6.954505 6.191977 5.917821 4.623419 3.405013 41 H 4.477270 3.778327 4.072518 2.667565 2.149516 42 H 2.693496 3.888625 6.088784 5.900622 7.096792 43 H 2.770975 3.487068 5.207105 5.385790 6.700979 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487693 13.739106 13.958975 12.959254 11.629394 33 H 9.508147 10.859820 11.418615 10.730032 9.361359 34 H 8.930851 10.212486 10.597647 9.780825 8.437127 35 H 11.152556 12.179046 12.099124 10.973410 9.829072 36 H 6.252524 7.325337 7.314221 6.223264 4.923502 37 H 2.884886 4.218204 5.267039 5.308207 4.319906 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397014 3.874970 3.394902 2.145416 1.084123 42 H 8.300941 9.451923 9.560805 8.541504 7.253605 43 H 7.710293 8.960967 9.317993 8.508394 7.182888 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837318 4.164441 0.000000 34 H 11.983917 5.223571 3.852248 0.000000 35 H 13.306106 6.127093 7.329627 4.260524 0.000000 36 H 8.631921 6.781917 5.425933 4.510728 5.821335 37 H 6.598484 10.682005 7.213110 6.970181 10.069005 38 H 4.576445 12.487374 9.237081 8.839029 11.425631 39 H 2.672267 14.623670 11.576080 11.020369 13.141204 40 H 2.674152 13.303213 11.360604 10.303521 11.100503 41 H 4.593662 10.882721 8.935290 7.895440 8.977402 42 H 10.884609 4.586778 3.829323 4.541477 6.136483 43 H 10.692829 5.131888 2.758351 4.519488 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607802 2.211023 0.000000 39 H 8.326334 4.659042 2.450595 0.000000 40 H 6.547818 6.333926 4.960889 4.306018 0.000000 41 H 4.114846 4.805126 4.303109 4.959283 2.478254 42 H 2.668560 7.062698 8.474504 10.385533 8.879443 43 H 3.314974 6.034985 7.673098 9.783401 9.040125 41 42 43 41 H 0.000000 42 H 6.513341 0.000000 43 H 6.670101 1.782829 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): 0.3167414 0.0585091 0.0553886 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 2805.6459751325 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1803. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1272 292. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2482 1735. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 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 0.000000224 0.000000053 0.000000230 2 9 -0.000001507 -0.000000462 0.000000748 3 9 -0.000000491 -0.000000125 -0.000000399 4 8 -0.000000476 -0.000000133 0.000000010 5 1 -0.000000615 -0.000000203 0.000000265 6 7 -0.000001543 -0.000000488 -0.000000784 7 7 -0.000001166 -0.000000519 -0.000000736 8 7 -0.000001074 -0.000000288 -0.000000682 9 7 0.000000522 0.000000210 0.000000066 10 7 0.000002559 0.000000810 0.000000447 11 6 -0.000001539 -0.000000495 -0.000000874 12 6 -0.000001017 -0.000000271 -0.000000541 13 6 -0.000000581 -0.000000227 -0.000000697 14 6 -0.000000463 -0.000000085 -0.000000245 15 6 -0.000000809 -0.000000377 -0.000000010 16 6 -0.000001045 -0.000000298 0.000000271 17 6 -0.000001254 -0.000000342 0.000000472 18 6 -0.000001264 -0.000000447 0.000000338 19 6 -0.000001134 -0.000000383 -0.000000093 20 6 -0.000000895 -0.000000287 -0.000000146 21 6 -0.000000121 -0.000000076 -0.000000162 22 6 0.000000165 0.000000041 0.000000109 23 6 0.000000668 0.000000174 0.000000272 24 6 0.000000801 0.000000249 0.000000153 25 6 0.000001177 0.000000404 0.000000270 26 6 0.000001448 0.000000450 0.000000499 27 6 0.000001822 0.000000645 0.000000479 28 6 0.000001891 0.000000573 0.000000364 29 6 0.000001575 0.000000488 0.000000275 30 6 0.000001225 0.000000458 0.000000191 31 6 0.000002237 0.000000758 0.000000499 32 1 -0.000001802 -0.000000596 -0.000000937 33 1 -0.000000972 -0.000000348 -0.000000505 34 1 -0.000001049 -0.000000321 0.000000391 35 1 -0.000001448 -0.000000480 0.000000492 36 1 -0.000000083 0.000000002 -0.000000239 37 1 0.000000843 0.000000280 0.000000431 38 1 0.000001442 0.000000449 0.000000465 39 1 0.000002060 0.000000678 0.000000568 40 1 0.000001631 0.000000540 0.000000186 41 1 0.000001000 0.000000324 0.000000076 42 1 -0.000000542 -0.000000192 -0.000000782 43 1 -0.000000397 -0.000000144 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002559 RMS 0.000000794 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 0.000000029 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 25 123 DE= 1.64D-11 DEPred=-1.85D-12 R=-8.85D+00 Trust test=-8.85D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00082 0.00273 0.00375 0.00520 0.00675 Eigenvalues --- 0.01142 0.01491 0.01565 0.01716 0.01794 Eigenvalues --- 0.01801 0.01850 0.01966 0.02074 0.02082 Eigenvalues --- 0.02110 0.02128 0.02139 0.02147 0.02180 Eigenvalues --- 0.02183 0.02191 0.02211 0.02220 0.02276 Eigenvalues --- 0.02412 0.02432 0.02486 0.02509 0.02516 Eigenvalues --- 0.02572 0.03887 0.04895 0.04998 0.05507 Eigenvalues --- 0.05542 0.06258 0.06794 0.07060 0.07441 Eigenvalues --- 0.07759 0.08534 0.09320 0.11371 0.12787 Eigenvalues --- 0.14988 0.15690 0.15730 0.15876 0.15995 Eigenvalues --- 0.16001 0.16004 0.16014 0.16060 0.16150 Eigenvalues --- 0.16220 0.16358 0.19062 0.21653 0.22074 Eigenvalues --- 0.22692 0.22989 0.23287 0.23710 0.23816 Eigenvalues --- 0.23842 0.24143 0.24271 0.24804 0.24962 Eigenvalues --- 0.25108 0.25315 0.25862 0.26297 0.26433 Eigenvalues --- 0.27675 0.28654 0.32106 0.33798 0.34287 Eigenvalues --- 0.34448 0.34649 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35376 0.35452 0.35564 0.35843 Eigenvalues --- 0.35926 0.36053 0.36551 0.36572 0.40005 Eigenvalues --- 0.40435 0.40804 0.41418 0.42144 0.42569 Eigenvalues --- 0.43337 0.44124 0.44891 0.45744 0.45931 Eigenvalues --- 0.46702 0.46783 0.47004 0.48070 0.48891 Eigenvalues --- 0.49759 0.50645 0.51926 0.52353 0.52660 Eigenvalues --- 0.53599 0.54099 0.54575 0.55829 0.57260 Eigenvalues --- 0.60139 0.66589 1.26637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-9.83119856D-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= 8.24374485D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 -0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 -0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 -0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 -0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 -0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23402 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 -0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 -0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 -0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 -0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08080 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00001 -0.00001 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00000 -0.00000 -2.86443 D6 -0.76029 0.00000 0.00000 -0.00001 -0.00001 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 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0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00001 0.00001 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16569 -0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 -0.00001 -0.00001 -0.04184 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00501 -0.00000 0.00000 -0.00001 -0.00001 2.00500 D42 -1.08076 -0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 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-3.13903 D63 -3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05060 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06274 -0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00001 -0.00001 0.08284 D72 -3.11796 -0.00000 0.00000 -0.00001 -0.00001 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00000 -0.00000 0.01649 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13205 -0.00000 0.00000 0.00001 0.00001 -3.13204 D78 -0.00020 0.00000 0.00000 0.00001 0.00001 -0.00019 D79 -3.09284 0.00000 0.00000 0.00007 0.00007 -3.09277 D80 0.04956 0.00000 0.00000 0.00007 0.00007 0.04963 D81 0.05905 0.00000 0.00000 0.00007 0.00007 0.05912 D82 -3.08174 0.00000 0.00000 0.00007 0.00007 -3.08167 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-9.802997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200619 5.357082 7.722677 2 9 0 -0.350317 7.417686 1.470733 3 9 0 2.953037 10.149579 4.813955 4 8 0 2.730502 5.925538 5.047783 5 1 0 1.785850 5.732437 4.980414 6 7 0 5.157763 6.088610 1.631135 7 7 0 4.905920 8.150331 2.525110 8 7 0 4.746079 7.199307 3.470553 9 7 0 1.883072 7.727620 8.746274 10 7 0 -0.105852 9.147186 15.942169 11 6 0 5.151234 7.434023 1.443939 12 6 0 4.894555 5.980222 2.920185 13 6 0 4.414729 7.548947 4.827995 14 6 0 2.915047 7.316999 5.135230 15 6 0 2.014597 8.094482 4.123512 16 6 0 1.193861 7.391063 3.236680 17 6 0 0.433609 8.105368 2.323374 18 6 0 0.416646 9.500930 2.307399 19 6 0 1.256365 10.198358 3.160831 20 6 0 2.045563 9.486275 4.024503 21 6 0 2.563422 7.842090 6.471008 22 6 0 2.206536 7.121618 7.593469 23 6 0 1.769013 5.504593 9.340599 24 6 0 1.643025 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068316 26 6 0 1.069480 6.427818 12.128652 27 6 0 0.715411 6.893327 13.384786 28 6 0 0.558104 8.269104 13.595894 29 6 0 0.758851 9.171603 12.542464 30 6 0 1.112166 8.695743 11.291212 31 6 0 0.191991 8.753356 14.890247 32 1 0 5.338813 7.900873 0.486276 33 1 0 4.803943 5.067557 3.491073 34 1 0 1.168695 6.308317 3.199106 35 1 0 -0.299745 9.996178 1.651388 36 1 0 2.577574 8.920124 6.596195 37 1 0 1.618262 4.621559 9.947179 38 1 0 1.190758 5.359530 11.987100 39 1 0 0.561491 6.197750 14.202236 40 1 0 0.636681 10.236131 12.709716 41 1 0 1.268842 9.385404 10.469541 42 1 0 4.668677 8.597132 4.970099 43 1 0 4.999613 6.932006 5.514447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059757 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798737 4.440848 4.571781 0.966537 0.000000 6 N 6.810780 5.668431 5.610938 4.194243 4.765955 7 N 6.491194 5.410777 3.612417 4.005749 4.648609 8 N 5.287128 5.479071 3.704570 2.858792 3.632402 9 N 2.601545 7.616927 4.740659 4.200533 4.262852 10 N 9.340489 14.576466 11.584418 11.709464 11.636112 11 C 7.241710 5.501641 4.854207 4.595994 5.169899 12 C 5.541618 5.628134 4.973872 3.035258 3.737645 13 C 4.252733 5.830446 2.983292 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525699 3.617749 2.362372 2.463963 2.523067 16 C 5.027406 2.346010 3.632067 2.790900 2.478326 17 C 6.310933 1.347013 4.090148 4.177293 3.810410 18 C 7.048352 2.372372 3.624479 5.064292 4.818845 19 C 6.718632 3.629048 2.369366 4.898026 4.851359 20 C 5.545338 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802822 2.867426 2.393043 2.697614 22 C 1.769270 6.641766 4.177501 2.861060 2.989123 23 C 1.680986 8.371755 6.593051 4.419268 4.366167 24 C 2.560208 8.510946 6.059647 4.890891 4.877313 25 C 3.989390 9.733965 7.067454 6.350243 6.312808 26 C 4.673175 10.797541 8.420456 7.290403 7.217620 27 C 6.051890 11.973111 9.437653 8.631502 8.551431 28 C 6.758136 12.188916 9.294856 9.125887 9.064686 29 C 6.313446 11.264532 8.093253 8.402058 8.370614 30 C 5.006579 10.010699 6.888926 7.019505 7.004370 31 C 8.181890 13.496720 10.540611 10.550577 10.481942 32 H 8.287620 5.793862 5.429311 5.613607 6.125598 33 H 4.976705 6.014256 5.568018 2.731050 3.430610 34 H 4.736286 2.554481 4.532870 2.450176 1.971186 35 H 8.039502 2.585308 4.539378 6.106391 5.797552 36 H 3.755839 6.090996 2.197479 3.374687 3.660454 37 H 2.414237 9.140228 7.660980 5.190522 5.092238 38 H 4.382365 10.826120 8.803647 7.130588 7.041792 39 H 6.736330 12.822277 10.463090 9.411839 9.314374 40 H 7.149935 11.628952 8.228975 9.037174 9.019199 41 H 4.963955 9.352654 5.950305 6.595649 6.613772 42 H 4.915885 6.231129 2.319029 3.301511 4.064145 43 H 3.897567 6.723783 3.877105 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002197 6.929587 6.025708 0.000000 10 N 15.552049 14.357195 13.523190 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516783 12 C 1.320104 2.205808 1.345778 6.787175 14.304048 13 C 3.592297 2.430270 1.440379 4.668418 12.104333 14 C 4.337902 3.386849 2.477434 3.777992 11.369492 15 C 4.484970 3.304202 2.947657 4.639162 12.053429 16 C 4.470646 3.855152 3.565069 5.562725 12.891961 17 C 5.183062 4.477084 4.553500 6.595247 13.669235 18 C 5.880429 4.693090 5.039284 6.837700 13.649361 19 C 5.869489 4.232943 4.611761 6.139584 12.896635 20 C 5.192121 3.494934 3.581881 5.041269 12.115045 21 C 5.764518 4.599176 3.765620 2.377565 9.926288 22 C 6.732479 5.833797 4.842907 1.341949 8.896676 23 C 8.441596 7.955565 6.796501 2.303928 7.769448 24 C 8.857442 8.011274 6.991067 1.335947 6.853958 25 C 10.280550 9.321497 8.355853 2.435663 5.383671 26 C 11.270625 10.483957 9.437969 3.713744 4.829004 27 C 12.590885 11.707818 10.706630 4.855437 3.506360 28 C 13.002572 11.894531 11.009366 5.056437 2.591693 29 C 12.161923 10.889838 10.103836 4.214263 3.508034 30 C 10.792641 9.567371 8.752563 2.829888 4.828951 31 C 14.407075 13.246939 12.392102 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955431 16.434181 33 H 2.151071 3.232179 2.132633 6.574539 13.992114 34 H 4.291790 4.220679 3.696649 5.770254 13.117518 35 H 6.712219 5.591913 6.049148 7.761988 14.317290 36 H 6.271098 4.752632 4.175316 2.554846 9.726230 37 H 9.156249 8.851443 7.640334 3.340646 7.706735 38 H 11.113716 10.541359 9.410454 4.073095 5.627621 39 H 13.385448 12.611182 11.562133 5.818470 3.488823 40 H 12.664006 11.238468 10.558010 4.853348 3.490832 41 H 10.203430 8.824269 8.115173 2.468841 5.647671 42 H 4.204827 2.496776 2.051474 4.772331 11.978523 43 H 3.976989 3.229433 2.076833 4.559664 11.819905 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317390 3.257583 1.548302 0.000000 15 C 4.177895 3.769914 2.560183 1.561687 0.000000 16 C 4.344717 3.973132 3.595998 2.563681 1.398169 17 C 4.845626 4.977195 4.736248 3.832180 2.395859 18 C 5.237747 5.729098 5.113542 4.359839 2.798179 19 C 5.075359 5.575573 4.446805 3.866745 2.434741 20 C 4.529485 4.650665 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423973 22 C 6.825362 5.510701 3.564628 2.565755 3.608865 23 C 8.804508 7.156603 5.616298 4.720523 5.829738 24 C 9.012889 7.592356 5.670555 4.786020 5.750359 25 C 10.377924 9.017940 6.991395 6.156783 7.027252 26 C 11.481997 9.981353 8.108465 7.287298 8.231238 27 C 12.749616 11.305171 9.345238 8.548279 9.428779 28 C 13.017842 11.747960 9.605636 8.834281 9.585296 29 C 12.061901 10.948846 8.689735 7.934472 8.579967 30 C 10.717966 9.578864 7.348145 6.561054 7.249264 31 C 14.392287 13.156245 10.978662 10.229296 10.939771 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366180 4.164457 34 H 4.495380 3.750663 3.837861 2.795668 2.181848 35 H 6.026678 6.687190 6.189187 5.445186 3.883816 36 H 5.947938 5.246378 2.895133 2.195067 2.666982 37 H 9.627924 7.871385 6.526551 5.665854 6.792156 38 H 11.451948 9.813884 8.151093 7.331642 8.366283 39 H 13.615001 12.087491 10.224948 9.434116 10.358079 40 H 12.455951 11.492483 9.144185 8.431199 8.955904 41 H 10.017103 9.040677 6.715372 5.953416 6.518797 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541186 4.669934 4.969510 4.268216 2.992809 22 C 4.481041 5.646675 6.066907 5.478817 4.284278 23 C 6.414624 7.601894 8.201555 7.777132 6.647643 24 C 6.526757 7.604458 7.972080 7.378930 6.293462 25 C 7.832325 8.819848 9.068351 8.414742 7.409759 26 C 8.944858 9.968048 10.311508 9.730042 8.716887 27 C 10.171564 11.131186 11.384084 10.758491 9.803448 28 C 10.415780 11.274397 11.356387 10.634855 9.762457 29 C 9.484575 10.279710 10.246077 9.450756 8.620342 30 C 8.159924 9.012830 9.046600 8.269326 7.368937 31 C 11.775619 12.585887 12.607037 11.865923 11.047049 32 H 5.000526 5.241925 5.486748 5.394262 5.087047 33 H 4.300708 5.449003 6.348563 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941958 4.849476 4.837429 3.896307 2.686478 37 H 7.271937 8.465385 9.144308 8.791256 7.676336 38 H 8.983150 10.074746 10.556848 10.065862 9.009088 39 H 11.048407 12.031738 12.345813 11.764367 10.798292 40 H 9.906728 10.604597 10.430586 9.569046 8.830637 41 H 7.503152 8.288314 8.207322 7.353795 6.492456 42 H 4.066165 5.018246 5.097705 4.181059 2.926680 43 H 4.459003 5.692813 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471990 5.548944 4.971853 3.755162 2.420694 30 C 5.105804 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743638 6.621182 5.691925 4.221625 32 H 6.597217 7.805806 9.843002 10.006236 11.351953 33 H 4.647363 5.272129 6.604450 7.213963 8.658956 34 H 3.873378 4.587919 6.222885 6.566127 7.934753 35 H 6.005544 7.060657 9.142105 8.880169 9.914687 36 H 1.085370 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943585 38 H 6.202788 4.841565 2.712818 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954512 6.191980 5.917819 4.623419 3.405013 41 H 4.477279 3.778331 4.072515 2.667565 2.149516 42 H 2.693495 3.888618 6.088771 5.900609 7.096779 43 H 2.770972 3.487056 5.207084 5.385770 6.700958 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487675 13.739089 13.958971 12.959263 11.629403 33 H 9.508117 10.859792 11.418601 10.730034 9.361363 34 H 8.930896 10.212531 10.597675 9.780834 8.437131 35 H 11.152625 12.179116 12.099171 10.973426 9.829081 36 H 6.252520 7.325334 7.314224 6.223271 4.923510 37 H 2.884884 4.218200 5.267033 5.308200 4.319900 38 H 1.084429 2.128853 3.384390 3.876452 3.408924 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300905 9.451890 9.560793 8.541514 7.253618 43 H 7.710243 8.960921 9.317972 8.508400 7.182898 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837304 4.164441 0.000000 34 H 11.983945 5.223559 3.852240 0.000000 35 H 13.306157 6.127082 7.329623 4.260525 0.000000 36 H 8.631924 6.781920 5.425935 4.510731 5.821339 37 H 6.598478 10.681999 7.213098 6.970204 10.069034 38 H 4.576446 12.487343 9.237035 8.839090 11.425719 39 H 2.672267 14.623645 11.576042 11.020426 13.141293 40 H 2.674152 13.303231 11.360616 10.303517 11.100499 41 H 4.593662 10.882743 8.935310 7.895424 8.977379 42 H 10.884597 4.586778 3.829323 4.541472 6.136481 43 H 10.692809 5.131888 2.758351 4.519482 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607794 2.211026 0.000000 39 H 8.326329 4.659040 2.450596 0.000000 40 H 6.547829 6.333919 4.960889 4.306018 0.000000 41 H 4.114860 4.805120 4.303109 4.959284 2.478255 42 H 2.668562 7.062686 8.474449 10.385488 8.879470 43 H 3.314975 6.034965 7.673023 9.783339 9.040150 41 42 43 41 H 0.000000 42 H 6.513380 0.000000 43 H 6.670140 1.782829 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): 0.3167422 0.0585090 0.0553885 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 2805.6455876898 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000067 0.000038 -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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2128. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2164 416. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2128. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2761 92. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000212 0.000000121 0.000000156 2 9 -0.000001541 -0.000000494 0.000000691 3 9 -0.000000639 -0.000000231 -0.000000471 4 8 -0.000000461 -0.000000139 -0.000000031 5 1 -0.000000601 -0.000000168 0.000000293 6 7 -0.000001369 -0.000000506 -0.000000705 7 7 -0.000001357 -0.000000341 -0.000000804 8 7 -0.000000801 -0.000000296 -0.000000803 9 7 0.000000512 0.000000164 0.000000087 10 7 0.000002559 0.000000821 0.000000470 11 6 -0.000001562 -0.000000550 -0.000000723 12 6 -0.000001321 -0.000000379 -0.000000597 13 6 -0.000000572 -0.000000188 -0.000000624 14 6 -0.000000572 -0.000000214 -0.000000206 15 6 -0.000000731 -0.000000283 0.000000051 16 6 -0.000001029 -0.000000360 0.000000311 17 6 -0.000001275 -0.000000365 0.000000469 18 6 -0.000001308 -0.000000470 0.000000292 19 6 -0.000001083 -0.000000285 0.000000011 20 6 -0.000000678 -0.000000252 -0.000000121 21 6 -0.000000095 0.000000004 -0.000000187 22 6 0.000000178 -0.000000011 0.000000057 23 6 0.000000717 0.000000217 0.000000279 24 6 0.000000799 0.000000280 0.000000250 25 6 0.000001158 0.000000398 0.000000230 26 6 0.000001459 0.000000500 0.000000403 27 6 0.000001809 0.000000617 0.000000448 28 6 0.000001896 0.000000599 0.000000370 29 6 0.000001605 0.000000492 0.000000273 30 6 0.000001249 0.000000369 0.000000180 31 6 0.000002220 0.000000756 0.000000507 32 1 -0.000001801 -0.000000598 -0.000000920 33 1 -0.000000970 -0.000000336 -0.000000531 34 1 -0.000001056 -0.000000339 0.000000388 35 1 -0.000001482 -0.000000451 0.000000478 36 1 -0.000000087 -0.000000032 -0.000000205 37 1 0.000000839 0.000000281 0.000000410 38 1 0.000001399 0.000000466 0.000000480 39 1 0.000002039 0.000000660 0.000000587 40 1 0.000001644 0.000000541 0.000000192 41 1 0.000001016 0.000000330 0.000000091 42 1 -0.000000544 -0.000000173 -0.000000801 43 1 -0.000000374 -0.000000153 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002559 RMS 0.000000793 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 0.000000027 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 25 124 DE= 3.00D-11 DEPred=-9.80D-12 R=-3.06D+00 Trust test=-3.06D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.18674649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365009D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 -0.00000 0.00000 0.00000 0.00000 1.93545 A26 1.84575 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23402 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08080 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00001 0.00001 3.13744 D5 -2.86443 -0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 -0.00000 0.00000 0.00001 0.00001 -0.76029 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 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0.00000 -0.00001 -0.00001 0.10031 D46 -3.03403 -0.00000 0.00000 -0.00001 -0.00001 -3.03404 D47 -1.94736 -0.00000 0.00000 -0.00001 -0.00001 -1.94737 D48 1.20147 -0.00000 0.00000 -0.00001 -0.00001 1.20146 D49 2.23810 -0.00000 0.00000 -0.00001 -0.00001 2.23809 D50 -0.89626 -0.00000 0.00000 -0.00001 -0.00001 -0.89627 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 -0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05060 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00001 0.00001 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13205 D78 -0.00019 -0.00000 0.00000 -0.00001 -0.00001 -0.00020 D79 -3.09277 -0.00000 0.00000 -0.00007 -0.00007 -3.09283 D80 0.04963 -0.00000 0.00000 -0.00007 -0.00007 0.04957 D81 0.05912 -0.00000 0.00000 -0.00007 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D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-9.777097D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200647 5.357081 7.722681 2 9 0 -0.350342 7.417654 1.470772 3 9 0 2.953031 10.149578 4.813949 4 8 0 2.730533 5.925536 5.047787 5 1 0 1.785883 5.732426 4.980422 6 7 0 5.157765 6.088629 1.631120 7 7 0 4.905909 8.150348 2.525095 8 7 0 4.746084 7.199322 3.470540 9 7 0 1.883086 7.727618 8.746275 10 7 0 -0.105880 9.147196 15.942154 11 6 0 5.151222 7.434041 1.443924 12 6 0 4.894565 5.980238 2.920172 13 6 0 4.414742 7.548961 4.827985 14 6 0 2.915066 7.316998 5.135232 15 6 0 2.014599 8.094473 4.123521 16 6 0 1.193857 7.391046 3.236701 17 6 0 0.433589 8.105344 2.323402 18 6 0 0.416615 9.500905 2.307426 19 6 0 1.256339 10.198341 3.160845 20 6 0 2.045554 9.486266 4.024509 21 6 0 2.563442 7.842089 6.471010 22 6 0 2.206558 7.121616 7.593472 23 6 0 1.769033 5.504591 9.340602 24 6 0 1.643036 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069400 6.427815 12.128631 27 6 0 0.715324 6.893326 13.384762 28 6 0 0.558091 8.269109 13.595885 29 6 0 0.758918 9.171611 12.542473 30 6 0 1.112239 8.695749 11.291224 31 6 0 0.191970 8.753364 14.890235 32 1 0 5.338791 7.900892 0.486259 33 1 0 4.803966 5.067574 3.491062 34 1 0 1.168698 6.308300 3.199129 35 1 0 -0.299790 9.996147 1.651423 36 1 0 2.577591 8.920123 6.596197 37 1 0 1.618289 4.621556 9.947181 38 1 0 1.190615 5.359521 11.987066 39 1 0 0.561340 6.197747 14.202197 40 1 0 0.636805 10.236144 12.709736 41 1 0 1.268978 9.385413 10.469567 42 1 0 4.668682 8.597149 4.970086 43 1 0 4.999637 6.932026 5.514433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059737 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236356 0.000000 5 H 2.798732 4.440843 4.571781 0.966537 0.000000 6 N 6.810787 5.668444 5.610933 4.194242 4.765951 7 N 6.491201 5.410787 3.612410 4.005749 4.648606 8 N 5.287136 5.479079 3.704564 2.858791 3.632399 9 N 2.601545 7.616904 4.740660 4.200533 4.262850 10 N 9.340491 14.576419 11.584414 11.709464 11.636107 11 C 7.241716 5.501654 4.854200 4.595993 5.169896 12 C 5.541626 5.628141 4.973866 3.035255 3.737639 13 C 4.252743 5.830450 2.983288 2.349549 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525692 3.617749 2.362372 2.463963 2.523065 16 C 5.027392 2.346010 3.632066 2.790900 2.478321 17 C 6.310916 1.347013 4.090148 4.177294 3.810405 18 C 7.048337 2.372372 3.624478 5.064292 4.818842 19 C 6.718621 3.629048 2.369366 4.898026 4.851358 20 C 5.545332 4.067068 1.373577 3.767637 3.882333 21 C 2.805988 5.802815 2.867427 2.393043 2.697615 22 C 1.769270 6.641749 4.177502 2.861061 2.989122 23 C 1.680987 8.371725 6.593052 4.419268 4.366161 24 C 2.560208 8.510915 6.059649 4.890891 4.877309 25 C 3.989391 9.733928 7.067454 6.350243 6.312803 26 C 4.673177 10.797472 8.420460 7.290404 7.217604 27 C 6.051892 11.973042 9.437655 8.631502 8.551416 28 C 6.758138 12.188872 9.294853 9.125887 9.064681 29 C 6.313447 11.264519 8.093246 8.402058 8.370619 30 C 5.006579 10.010692 6.888920 7.019506 7.004378 31 C 8.181891 13.496674 10.540607 10.550578 10.481938 32 H 8.287626 5.793878 5.429305 5.613607 6.125594 33 H 4.976715 6.014261 5.568012 2.731047 3.430605 34 H 4.736271 2.554480 4.532870 2.450178 1.971180 35 H 8.039483 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090993 2.197482 3.374687 3.660456 37 H 2.414236 9.140196 7.660981 5.190522 5.092231 38 H 4.382368 10.826029 8.803656 7.130590 7.041766 39 H 6.736332 12.822189 10.463095 9.411839 9.314353 40 H 7.149936 11.628958 8.228964 9.037174 9.019211 41 H 4.963955 9.352678 5.950294 6.595649 6.613790 42 H 4.915894 6.231132 2.319025 3.301511 4.064145 43 H 3.897584 6.723787 3.877102 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929591 6.025714 0.000000 10 N 15.552057 14.357200 13.523199 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005700 15.516788 12 C 1.320105 2.205808 1.345778 6.787180 14.304058 13 C 3.592297 2.430270 1.440379 4.668425 12.104343 14 C 4.337901 3.386848 2.477433 3.777991 11.369490 15 C 4.484971 3.304203 2.947658 4.639152 12.053412 16 C 4.470654 3.855159 3.565075 5.562708 12.891932 17 C 5.183071 4.477091 4.553506 6.595226 13.669195 18 C 5.880436 4.693096 5.039288 6.837679 13.649319 19 C 5.869491 4.232944 4.611762 6.139569 12.896604 20 C 5.192120 3.494932 3.581879 5.041261 12.115028 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732483 5.833800 4.842912 1.341949 8.896675 23 C 8.441605 7.955573 6.796512 2.303928 7.769451 24 C 8.857450 8.011281 6.991077 1.335947 6.853958 25 C 10.280559 9.321504 8.355863 2.435663 5.383672 26 C 11.270647 10.483979 9.437995 3.713745 4.829004 27 C 12.590906 11.707838 10.706655 4.855438 3.506360 28 C 13.002580 11.894537 11.009375 5.056436 2.591693 29 C 12.161918 10.889829 10.103830 4.214261 3.508034 30 C 10.792634 9.567361 8.752555 2.829885 4.828951 31 C 14.407083 13.246944 12.392111 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574545 13.992126 34 H 4.291802 4.220688 3.696658 5.770237 13.117491 35 H 6.712228 5.591920 6.049153 7.761964 14.317238 36 H 6.271096 4.752630 4.175314 2.554845 9.726226 37 H 9.156258 8.851450 7.640344 3.340646 7.706742 38 H 11.113752 10.541395 9.410496 4.073098 5.627620 39 H 13.385477 12.611211 11.562167 5.818471 3.488823 40 H 12.663992 11.238448 10.557993 4.853344 3.490832 41 H 10.203411 8.824244 8.115149 2.468836 5.647671 42 H 4.204826 2.496775 2.051474 4.772340 11.978534 43 H 3.976989 3.229433 2.076833 4.559677 11.819925 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257581 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344725 3.973136 3.596001 2.563682 1.398170 17 C 4.845636 4.977199 4.736251 3.832180 2.395859 18 C 5.237755 5.729101 5.113544 4.359839 2.798179 19 C 5.075362 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650662 3.164139 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423970 22 C 6.825364 5.510704 3.564635 2.565756 3.608858 23 C 8.804516 7.156613 5.616310 4.720524 5.829727 24 C 9.012896 7.592365 5.670567 4.786021 5.750347 25 C 10.377931 9.017950 6.991406 6.156783 7.027239 26 C 11.482017 9.981379 8.108496 7.287301 8.231217 27 C 12.749634 11.305195 9.345265 8.548281 9.428757 28 C 13.017848 11.747970 9.605647 8.834280 9.585280 29 C 12.061894 10.948841 8.689728 7.934468 8.579960 30 C 10.717957 9.578857 7.348136 6.561050 7.249259 31 C 14.392292 13.156255 10.978673 10.229295 10.939755 32 H 1.081783 3.132121 4.452899 5.275256 4.931268 33 H 3.148258 1.080315 2.845372 3.366177 4.164456 34 H 4.495391 3.750671 3.837866 2.795670 2.181849 35 H 6.026688 6.687194 6.189190 5.445186 3.883816 36 H 5.947936 5.246375 2.895131 2.195067 2.666980 37 H 9.627932 7.871395 6.526563 5.665853 6.792145 38 H 11.451982 9.813924 8.151140 7.331649 8.366257 39 H 13.615028 12.087524 10.224986 9.434119 10.358052 40 H 12.455934 11.492469 9.144166 8.431192 8.955901 41 H 10.017081 9.040656 6.715344 5.953409 6.518802 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541181 4.669928 4.969504 4.268212 2.992807 22 C 4.481028 5.646660 6.066893 5.478807 4.284272 23 C 6.414604 7.601869 8.201532 7.777116 6.647634 24 C 6.526736 7.604432 7.972055 7.378912 6.293452 25 C 7.832301 8.819817 9.068320 8.414719 7.409746 26 C 8.944815 9.967992 10.311454 9.730004 8.716868 27 C 10.171522 11.131130 11.384027 10.758452 9.803427 28 C 10.415752 11.274360 11.356349 10.634827 9.762441 29 C 9.484565 10.279697 10.246062 9.450743 8.620333 30 C 8.159918 9.012823 9.046591 8.269317 7.368931 31 C 11.775591 12.585849 12.606997 11.865893 11.047032 32 H 5.000536 5.241937 5.486758 5.394266 5.087046 33 H 4.300710 5.449006 6.348564 6.246557 5.236243 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896305 2.686478 37 H 7.271916 8.465359 9.144284 8.791239 7.676327 38 H 8.983095 10.074673 10.556778 10.065817 9.009065 39 H 11.048355 12.031667 12.345743 11.764320 10.798268 40 H 9.906730 10.604600 10.430586 9.569042 8.830632 41 H 7.503166 8.288333 8.207339 7.353803 6.492458 42 H 4.066167 5.018248 5.097706 4.181059 2.926678 43 H 4.459006 5.692816 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726749 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403876 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548941 4.971856 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805808 9.843009 10.006241 11.351958 33 H 4.647362 5.272133 6.604462 7.213973 8.658968 34 H 3.873374 4.587906 6.222864 6.566106 7.934729 35 H 6.005537 7.060640 9.142077 8.880138 9.914649 36 H 1.085371 2.089700 4.455488 3.866104 4.926004 37 H 4.832071 3.483720 1.081856 2.240736 2.943589 38 H 6.202795 4.841569 2.712819 2.746668 2.167436 39 H 8.153743 6.872811 5.057084 4.651610 3.403793 40 H 6.954505 6.191976 5.917821 4.623419 3.405013 41 H 4.477270 3.778327 4.072518 2.667565 2.149516 42 H 2.693497 3.888625 6.088784 5.900622 7.096792 43 H 2.770975 3.487068 5.207105 5.385790 6.700979 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487693 13.739106 13.958975 12.959254 11.629395 33 H 9.508146 10.859819 11.418614 10.730032 9.361359 34 H 8.930853 10.212488 10.597648 9.780825 8.437126 35 H 11.152558 12.179047 12.099123 10.973408 9.829070 36 H 6.252524 7.325336 7.314221 6.223263 4.923502 37 H 2.884887 4.218204 5.267039 5.308207 4.319906 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397014 3.874970 3.394902 2.145416 1.084123 42 H 8.300940 9.451922 9.560805 8.541505 7.253606 43 H 7.710292 8.960966 9.317993 8.508395 7.182889 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837317 4.164441 0.000000 34 H 11.983918 5.223571 3.852246 0.000000 35 H 13.306106 6.127095 7.329626 4.260524 0.000000 36 H 8.631920 6.781918 5.425933 4.510728 5.821335 37 H 6.598485 10.682005 7.213110 6.970182 10.069004 38 H 4.576445 12.487374 9.237079 8.839032 11.425634 39 H 2.672267 14.623670 11.576078 11.020372 13.141206 40 H 2.674152 13.303213 11.360604 10.303520 11.100500 41 H 4.593662 10.882722 8.935290 7.895438 8.977399 42 H 10.884609 4.586777 3.829323 4.541476 6.136483 43 H 10.692829 5.131887 2.758352 4.519488 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607802 2.211024 0.000000 39 H 8.326333 4.659042 2.450595 0.000000 40 H 6.547818 6.333926 4.960889 4.306018 0.000000 41 H 4.114846 4.805126 4.303109 4.959283 2.478254 42 H 2.668560 7.062699 8.474502 10.385531 8.879444 43 H 3.314974 6.034985 7.673095 9.783399 9.040127 41 42 43 41 H 0.000000 42 H 6.513344 0.000000 43 H 6.670103 1.782829 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): 0.3167414 0.0585091 0.0553886 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 2805.6459946996 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000064 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2479. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2716 2487. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2479. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3408 2638. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000240 0.000000066 0.000000215 2 9 -0.000001536 -0.000000485 0.000000734 3 9 -0.000000535 -0.000000156 -0.000000455 4 8 -0.000000534 -0.000000171 0.000000012 5 1 -0.000000551 -0.000000178 0.000000272 6 7 -0.000001657 -0.000000464 -0.000000743 7 7 -0.000001050 -0.000000471 -0.000000788 8 7 -0.000001202 -0.000000308 -0.000000662 9 7 0.000000513 0.000000158 0.000000097 10 7 0.000002543 0.000000824 0.000000483 11 6 -0.000001537 -0.000000492 -0.000000912 12 6 -0.000000842 -0.000000363 -0.000000553 13 6 -0.000000582 -0.000000214 -0.000000633 14 6 -0.000000523 -0.000000149 -0.000000204 15 6 -0.000000777 -0.000000258 -0.000000017 16 6 -0.000001057 -0.000000335 0.000000262 17 6 -0.000001282 -0.000000414 0.000000450 18 6 -0.000001293 -0.000000434 0.000000289 19 6 -0.000001036 -0.000000308 -0.000000001 20 6 -0.000000884 -0.000000287 -0.000000097 21 6 -0.000000125 -0.000000058 -0.000000089 22 6 0.000000208 0.000000087 -0.000000009 23 6 0.000000635 0.000000215 0.000000331 24 6 0.000000774 0.000000264 0.000000168 25 6 0.000001193 0.000000363 0.000000299 26 6 0.000001468 0.000000490 0.000000420 27 6 0.000001837 0.000000542 0.000000444 28 6 0.000001881 0.000000616 0.000000372 29 6 0.000001585 0.000000536 0.000000208 30 6 0.000001227 0.000000413 0.000000195 31 6 0.000002243 0.000000762 0.000000510 32 1 -0.000001812 -0.000000595 -0.000000927 33 1 -0.000000966 -0.000000317 -0.000000521 34 1 -0.000001042 -0.000000331 0.000000386 35 1 -0.000001463 -0.000000469 0.000000475 36 1 -0.000000084 -0.000000030 -0.000000248 37 1 0.000000848 0.000000287 0.000000435 38 1 0.000001436 0.000000460 0.000000469 39 1 0.000002049 0.000000671 0.000000585 40 1 0.000001634 0.000000541 0.000000195 41 1 0.000001001 0.000000324 0.000000092 42 1 -0.000000547 -0.000000190 -0.000000785 43 1 -0.000000399 -0.000000140 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002543 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000025 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 DE= -5.50D-11 DEPred=-9.78D-12 R= 5.63D+00 Trust test= 5.63D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.05896015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365015D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93545 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 -0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 -0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23402 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 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-3.10806 -0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08536 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05060 -0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06274 -0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00000 -0.00000 0.08284 D72 -3.11796 0.00000 0.00000 -0.00001 -0.00001 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00000 -0.00000 0.01650 D75 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13205 -0.00000 0.00000 0.00001 0.00001 -3.13204 D78 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09283 0.00000 0.00000 0.00005 0.00005 -3.09278 D80 0.04957 0.00000 0.00000 0.00005 0.00005 0.04961 D81 0.05905 0.00000 0.00000 0.00005 0.00005 0.05910 D82 -3.08174 0.00000 0.00000 0.00005 0.00005 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.657698D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200626 5.357081 7.722679 2 9 0 -0.350323 7.417677 1.470743 3 9 0 2.953035 10.149579 4.813954 4 8 0 2.730509 5.925538 5.047784 5 1 0 1.785858 5.732434 4.980417 6 7 0 5.157763 6.088616 1.631131 7 7 0 4.905916 8.150336 2.525106 8 7 0 4.746080 7.199311 3.470550 9 7 0 1.883076 7.727620 8.746274 10 7 0 -0.105860 9.147189 15.942165 11 6 0 5.151229 7.434029 1.443935 12 6 0 4.894559 5.980227 2.920181 13 6 0 4.414732 7.548950 4.827993 14 6 0 2.915052 7.316998 5.135231 15 6 0 2.014598 8.094480 4.123514 16 6 0 1.193860 7.391058 3.236685 17 6 0 0.433604 8.105362 2.323381 18 6 0 0.416638 9.500923 2.307406 19 6 0 1.256358 10.198353 3.160834 20 6 0 2.045560 9.486273 4.024505 21 6 0 2.563427 7.842089 6.471008 22 6 0 2.206542 7.121618 7.593470 23 6 0 1.769018 5.504592 9.340600 24 6 0 1.643028 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069458 6.427818 12.128646 27 6 0 0.715388 6.893327 13.384780 28 6 0 0.558101 8.269105 13.595892 29 6 0 0.758869 9.171605 12.542466 30 6 0 1.112186 8.695745 11.291215 31 6 0 0.191985 8.753358 14.890244 32 1 0 5.338805 7.900880 0.486271 33 1 0 4.803952 5.067562 3.491070 34 1 0 1.168697 6.308312 3.199111 35 1 0 -0.299757 9.996170 1.651397 36 1 0 2.577578 8.920123 6.596196 37 1 0 1.618269 4.621558 9.947180 38 1 0 1.190719 5.359527 11.987090 39 1 0 0.561449 6.197749 14.202225 40 1 0 0.636715 10.236135 12.709721 41 1 0 1.268879 9.385407 10.469548 42 1 0 4.668679 8.597136 4.970097 43 1 0 4.999619 6.932010 5.514444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059752 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440848 4.571781 0.966537 0.000000 6 N 6.810782 5.668434 5.610936 4.194243 4.765955 7 N 6.491196 5.410778 3.612414 4.005749 4.648608 8 N 5.287130 5.479073 3.704569 2.858792 3.632402 9 N 2.601545 7.616922 4.740659 4.200533 4.262851 10 N 9.340490 14.576455 11.584416 11.709464 11.636110 11 C 7.241712 5.501642 4.854204 4.595994 5.169899 12 C 5.541621 5.628137 4.973871 3.035259 3.737646 13 C 4.252736 5.830447 2.983291 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525698 3.617749 2.362372 2.463963 2.523066 16 C 5.027403 2.346010 3.632067 2.790900 2.478325 17 C 6.310929 1.347013 4.090148 4.177293 3.810409 18 C 7.048348 2.372372 3.624479 5.064292 4.818844 19 C 6.718629 3.629048 2.369366 4.898026 4.851359 20 C 5.545336 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802820 2.867426 2.393043 2.697614 22 C 1.769270 6.641762 4.177501 2.861060 2.989122 23 C 1.680987 8.371748 6.593051 4.419268 4.366165 24 C 2.560208 8.510939 6.059647 4.890891 4.877311 25 C 3.989390 9.733956 7.067453 6.350243 6.312806 26 C 4.673175 10.797523 8.420457 7.290404 7.217615 27 C 6.051890 11.973093 9.437653 8.631502 8.551426 28 C 6.758136 12.188905 9.294855 9.125887 9.064684 29 C 6.313447 11.264530 8.093250 8.402058 8.370615 30 C 5.006579 10.010698 6.888924 7.019505 7.004372 31 C 8.181890 13.496709 10.540609 10.550578 10.481941 32 H 8.287621 5.793863 5.429308 5.613607 6.125597 33 H 4.976710 6.014260 5.568017 2.731053 3.430613 34 H 4.736283 2.554480 4.532870 2.450177 1.971186 35 H 8.039497 2.585308 4.539378 6.106391 5.797552 36 H 3.755838 6.090995 2.197480 3.374687 3.660454 37 H 2.414237 9.140220 7.660980 5.190522 5.092236 38 H 4.382365 10.826096 8.803649 7.130589 7.041784 39 H 6.736331 12.822254 10.463091 9.411839 9.314368 40 H 7.149936 11.628955 8.228972 9.037174 9.019202 41 H 4.963955 9.352662 5.950301 6.595649 6.613776 42 H 4.915886 6.231130 2.319029 3.301511 4.064145 43 H 3.897571 6.723784 3.877105 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929587 6.025709 0.000000 10 N 15.552051 14.357196 13.523192 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516783 12 C 1.320105 2.205808 1.345778 6.787177 14.304052 13 C 3.592297 2.430270 1.440379 4.668419 12.104336 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484969 3.304201 2.947658 4.639159 12.053424 16 C 4.470647 3.855153 3.565070 5.562721 12.891954 17 C 5.183064 4.477084 4.553501 6.595242 13.669225 18 C 5.880430 4.693090 5.039285 6.837695 13.649351 19 C 5.869489 4.232942 4.611761 6.139580 12.896627 20 C 5.192120 3.494932 3.581880 5.041267 12.115040 21 C 5.764518 4.599175 3.765620 2.377565 9.926287 22 C 6.732480 5.833797 4.842909 1.341949 8.896676 23 C 8.441599 7.955567 6.796504 2.303928 7.769449 24 C 8.857445 8.011275 6.991069 1.335947 6.853958 25 C 10.280553 9.321498 8.355856 2.435663 5.383671 26 C 11.270631 10.483962 9.437976 3.713744 4.829004 27 C 12.590891 11.707822 10.706637 4.855438 3.506360 28 C 13.002574 11.894532 11.009368 5.056437 2.591693 29 C 12.161921 10.889834 10.103834 4.214262 3.508034 30 C 10.792639 9.567368 8.752560 2.829887 4.828951 31 C 14.407077 13.246939 12.392105 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955431 16.434181 33 H 2.151071 3.232179 2.132633 6.574542 13.992119 34 H 4.291792 4.220680 3.696651 5.770250 13.117512 35 H 6.712221 5.591913 6.049149 7.761982 14.317277 36 H 6.271097 4.752631 4.175316 2.554845 9.726229 37 H 9.156252 8.851444 7.640337 3.340646 7.706737 38 H 11.113726 10.541368 9.410466 4.073096 5.627621 39 H 13.385456 12.611189 11.562142 5.818471 3.488823 40 H 12.664002 11.238461 10.558005 4.853347 3.490832 41 H 10.203424 8.824261 8.115166 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772332 11.978524 43 H 3.976989 3.229433 2.076833 4.559667 11.819911 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177894 3.769914 2.560183 1.561687 0.000000 16 C 4.344717 3.973134 3.595999 2.563681 1.398170 17 C 4.845627 4.977197 4.736249 3.832180 2.395859 18 C 5.237747 5.729099 5.113542 4.359839 2.798180 19 C 5.075358 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650665 3.164141 2.587562 1.395654 21 C 5.668748 4.637789 2.492541 1.477722 2.423973 22 C 6.825362 5.510702 3.564629 2.565755 3.608864 23 C 8.804510 7.156607 5.616300 4.720524 5.829735 24 C 9.012891 7.592359 5.670558 4.786020 5.750356 25 C 10.377925 9.017943 6.991397 6.156783 7.027249 26 C 11.482002 9.981361 8.108473 7.287298 8.231233 27 C 12.749620 11.305178 9.345245 8.548279 9.428773 28 C 13.017843 11.747963 9.605638 8.834281 9.585292 29 C 12.061898 10.948845 8.689732 7.934471 8.579966 30 C 10.717963 9.578862 7.348143 6.561053 7.249263 31 C 14.392288 13.156248 10.978665 10.229296 10.939767 32 H 1.081783 3.132121 4.452899 5.275256 4.931264 33 H 3.148258 1.080315 2.845372 3.366181 4.164459 34 H 4.495381 3.750666 3.837862 2.795669 2.181849 35 H 6.026679 6.687192 6.189188 5.445186 3.883816 36 H 5.947936 5.246378 2.895133 2.195067 2.666982 37 H 9.627927 7.871389 6.526554 5.665854 6.792153 38 H 11.451957 9.813895 8.151105 7.331644 8.366276 39 H 13.615008 12.087501 10.224958 9.434116 10.358072 40 H 12.455945 11.492480 9.144180 8.431197 8.955903 41 H 10.017096 9.040672 6.715364 5.953414 6.518799 42 H 3.744261 3.331875 1.087831 2.177436 2.830815 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541185 4.669933 4.969509 4.268215 2.992809 22 C 4.481038 5.646672 6.066904 5.478815 4.284276 23 C 6.414620 7.601888 8.201550 7.777128 6.647641 24 C 6.526752 7.604452 7.972074 7.378925 6.293459 25 C 7.832319 8.819840 9.068343 8.414736 7.409755 26 C 8.944847 9.968034 10.311494 9.730032 8.716882 27 C 10.171554 11.131172 11.384069 10.758481 9.803442 28 C 10.415773 11.274388 11.356377 10.634848 9.762453 29 C 9.484573 10.279707 10.246074 9.450753 8.620340 30 C 8.159923 9.012829 9.046598 8.269324 7.368935 31 C 11.775613 12.585878 12.607027 11.865915 11.047044 32 H 5.000526 5.241925 5.486748 5.394261 5.087045 33 H 4.300711 5.449006 6.348565 6.246559 5.236247 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941958 4.849476 4.837428 3.896307 2.686478 37 H 7.271932 8.465378 9.144302 8.791252 7.676334 38 H 8.983135 10.074726 10.556829 10.065850 9.009081 39 H 11.048394 12.031720 12.345795 11.764355 10.798285 40 H 9.906730 10.604599 10.430587 9.569045 8.830636 41 H 7.503157 8.288320 8.207328 7.353797 6.492457 42 H 4.066166 5.018247 5.097706 4.181060 2.926681 43 H 4.459003 5.692814 6.155333 5.497316 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621182 5.691925 4.221625 32 H 6.597216 7.805805 9.843003 10.006236 11.351953 33 H 4.647364 5.272132 6.604455 7.213967 8.658961 34 H 3.873378 4.587916 6.222880 6.566122 7.934747 35 H 6.005542 7.060653 9.142098 8.880161 9.914678 36 H 1.085371 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202790 4.841566 2.712818 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954510 6.191979 5.917819 4.623419 3.405013 41 H 4.477276 3.778330 4.072516 2.667565 2.149516 42 H 2.693495 3.888619 6.088773 5.900611 7.096781 43 H 2.770973 3.487059 5.207089 5.385775 6.700964 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487679 13.739093 13.958971 12.959259 11.629400 33 H 9.508127 10.859801 11.418606 10.730035 9.361363 34 H 8.930886 10.212520 10.597669 9.780833 8.437131 35 H 11.152607 12.179098 12.099159 10.973422 9.829079 36 H 6.252521 7.325335 7.314223 6.223269 4.923508 37 H 2.884885 4.218201 5.267035 5.308202 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300913 9.451897 9.560795 8.541511 7.253613 43 H 7.710256 8.960933 9.317978 8.508399 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837309 4.164441 0.000000 34 H 11.983939 5.223560 3.852244 0.000000 35 H 13.306144 6.127082 7.329626 4.260525 0.000000 36 H 8.631923 6.781918 5.425936 4.510731 5.821338 37 H 6.598480 10.682000 7.213103 6.970200 10.069026 38 H 4.576446 12.487351 9.237049 8.839075 11.425696 39 H 2.672267 14.623651 11.576053 11.020412 13.141270 40 H 2.674152 13.303225 11.360614 10.303519 11.100501 41 H 4.593662 10.882736 8.935306 7.895429 8.977385 42 H 10.884599 4.586778 3.829322 4.541473 6.136483 43 H 10.692814 5.131888 2.758350 4.519483 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607796 2.211025 0.000000 39 H 8.326330 4.659040 2.450596 0.000000 40 H 6.547826 6.333921 4.960889 4.306018 0.000000 41 H 4.114856 4.805122 4.303109 4.959284 2.478255 42 H 2.668561 7.062688 8.474462 10.385499 8.879461 43 H 3.314976 6.034970 7.673042 9.783355 9.040143 41 42 43 41 H 0.000000 42 H 6.513369 0.000000 43 H 6.670130 1.782829 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): 0.3167420 0.0585090 0.0553885 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 2805.6456911239 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2530. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2844 1374. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1951 1834. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000210 0.000000065 0.000000161 2 9 -0.000001517 -0.000000481 0.000000721 3 9 -0.000000626 -0.000000230 -0.000000464 4 8 -0.000000514 -0.000000181 -0.000000027 5 1 -0.000000553 -0.000000166 0.000000279 6 7 -0.000001358 -0.000000503 -0.000000661 7 7 -0.000001373 -0.000000339 -0.000000857 8 7 -0.000000785 -0.000000336 -0.000000706 9 7 0.000000512 0.000000170 0.000000068 10 7 0.000002553 0.000000829 0.000000493 11 6 -0.000001539 -0.000000532 -0.000000763 12 6 -0.000001352 -0.000000395 -0.000000691 13 6 -0.000000587 -0.000000185 -0.000000625 14 6 -0.000000477 -0.000000189 -0.000000181 15 6 -0.000000781 -0.000000231 0.000000011 16 6 -0.000001035 -0.000000333 0.000000294 17 6 -0.000001297 -0.000000406 0.000000429 18 6 -0.000001275 -0.000000384 0.000000351 19 6 -0.000001049 -0.000000422 0.000000038 20 6 -0.000000744 -0.000000199 -0.000000179 21 6 -0.000000119 -0.000000021 -0.000000179 22 6 0.000000172 0.000000043 0.000000066 23 6 0.000000705 0.000000246 0.000000299 24 6 0.000000808 0.000000253 0.000000250 25 6 0.000001146 0.000000391 0.000000258 26 6 0.000001468 0.000000488 0.000000380 27 6 0.000001817 0.000000574 0.000000475 28 6 0.000001895 0.000000600 0.000000361 29 6 0.000001602 0.000000539 0.000000236 30 6 0.000001245 0.000000365 0.000000188 31 6 0.000002223 0.000000749 0.000000502 32 1 -0.000001801 -0.000000595 -0.000000914 33 1 -0.000000973 -0.000000321 -0.000000508 34 1 -0.000001050 -0.000000343 0.000000406 35 1 -0.000001476 -0.000000472 0.000000473 36 1 -0.000000083 -0.000000021 -0.000000228 37 1 0.000000841 0.000000274 0.000000409 38 1 0.000001408 0.000000476 0.000000490 39 1 0.000002042 0.000000669 0.000000587 40 1 0.000001640 0.000000533 0.000000195 41 1 0.000001010 0.000000331 0.000000090 42 1 -0.000000539 -0.000000174 -0.000000804 43 1 -0.000000392 -0.000000135 -0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002553 RMS 0.000000793 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 0.000000020 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= -2.91D-11 DEPred=-5.66D-12 R= 5.14D+00 Trust test= 5.14D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-6.24705741D-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= 8.86365009D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 -0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 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A45 2.01295 0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10572 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31345 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 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0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08536 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06273 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 -0.00000 0.00000 0.00000 0.00000 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01650 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09278 -0.00000 0.00000 -0.00003 -0.00003 -3.09281 D80 0.04961 -0.00000 0.00000 -0.00003 -0.00003 0.04959 D81 0.05910 -0.00000 0.00000 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0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.275409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200639 5.357081 7.722680 2 9 0 -0.350334 7.417663 1.470760 3 9 0 2.953032 10.149579 4.813951 4 8 0 2.730523 5.925537 5.047786 5 1 0 1.785873 5.732430 4.980420 6 7 0 5.157764 6.088623 1.631125 7 7 0 4.905912 8.150343 2.525100 8 7 0 4.746083 7.199318 3.470544 9 7 0 1.883082 7.727619 8.746275 10 7 0 -0.105871 9.147193 15.942158 11 6 0 5.151226 7.434036 1.443929 12 6 0 4.894562 5.980233 2.920176 13 6 0 4.414738 7.548957 4.827988 14 6 0 2.915060 7.316998 5.135231 15 6 0 2.014599 8.094476 4.123518 16 6 0 1.193858 7.391051 3.236694 17 6 0 0.433595 8.105351 2.323393 18 6 0 0.416624 9.500912 2.307418 19 6 0 1.256346 10.198346 3.160841 20 6 0 2.045556 9.486269 4.024507 21 6 0 2.563436 7.842089 6.471009 22 6 0 2.206551 7.121617 7.593471 23 6 0 1.769027 5.504591 9.340601 24 6 0 1.643033 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068314 26 6 0 1.069424 6.427816 12.128637 27 6 0 0.715350 6.893326 13.384769 28 6 0 0.558095 8.269107 13.595888 29 6 0 0.758898 9.171609 12.542470 30 6 0 1.112218 8.695747 11.291221 31 6 0 0.191976 8.753361 14.890239 32 1 0 5.338797 7.900886 0.486264 33 1 0 4.803960 5.067569 3.491065 34 1 0 1.168697 6.308305 3.199122 35 1 0 -0.299776 9.996156 1.651412 36 1 0 2.577585 8.920123 6.596197 37 1 0 1.618281 4.621557 9.947181 38 1 0 1.190657 5.359523 11.987076 39 1 0 0.561384 6.197748 14.202208 40 1 0 0.636769 10.236141 12.709730 41 1 0 1.268938 9.385410 10.469560 42 1 0 4.668680 8.597144 4.970090 43 1 0 4.999630 6.932020 5.514438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059743 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785494 4.951085 4.236357 0.000000 5 H 2.798733 4.440845 4.571781 0.966537 0.000000 6 N 6.810785 5.668440 5.610934 4.194242 4.765953 7 N 6.491198 5.410783 3.612412 4.005749 4.648607 8 N 5.287133 5.479076 3.704566 2.858791 3.632400 9 N 2.601545 7.616911 4.740659 4.200533 4.262850 10 N 9.340491 14.576434 11.584415 11.709465 11.636108 11 C 7.241714 5.501650 4.854202 4.595993 5.169897 12 C 5.541623 5.628139 4.973868 3.035256 3.737641 13 C 4.252740 5.830449 2.983289 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525694 3.617749 2.362372 2.463963 2.523065 16 C 5.027396 2.346010 3.632067 2.790900 2.478323 17 C 6.310921 1.347013 4.090148 4.177294 3.810407 18 C 7.048341 2.372372 3.624479 5.064292 4.818843 19 C 6.718624 3.629048 2.369366 4.898026 4.851358 20 C 5.545334 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802817 2.867427 2.393043 2.697615 22 C 1.769270 6.641754 4.177502 2.861061 2.989122 23 C 1.680987 8.371735 6.593052 4.419268 4.366162 24 C 2.560208 8.510925 6.059648 4.890891 4.877309 25 C 3.989391 9.733940 7.067454 6.350243 6.312804 26 C 4.673176 10.797493 8.420459 7.290404 7.217608 27 C 6.051891 11.973063 9.437655 8.631502 8.551420 28 C 6.758137 12.188886 9.294854 9.125887 9.064682 29 C 6.313447 11.264524 8.093248 8.402058 8.370617 30 C 5.006579 10.010695 6.888922 7.019505 7.004375 31 C 8.181891 13.496689 10.540608 10.550578 10.481939 32 H 8.287624 5.793872 5.429307 5.613607 6.125595 33 H 4.976712 6.014260 5.568014 2.731048 3.430607 34 H 4.736276 2.554480 4.532870 2.450177 1.971182 35 H 8.039489 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090994 2.197481 3.374687 3.660455 37 H 2.414237 9.140206 7.660981 5.190522 5.092233 38 H 4.382367 10.826056 8.803654 7.130589 7.041773 39 H 6.736332 12.822215 10.463094 9.411839 9.314359 40 H 7.149936 11.628957 8.228967 9.037174 9.019207 41 H 4.963955 9.352672 5.950297 6.595649 6.613784 42 H 4.915891 6.231131 2.319026 3.301511 4.064145 43 H 3.897578 6.723786 3.877103 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002200 6.929590 6.025712 0.000000 10 N 15.552054 14.357198 13.523196 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516786 12 C 1.320105 2.205808 1.345778 6.787179 14.304055 13 C 3.592297 2.430270 1.440379 4.668423 12.104340 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484970 3.304203 2.947658 4.639155 12.053417 16 C 4.470651 3.855157 3.565073 5.562714 12.891941 17 C 5.183069 4.477089 4.553504 6.595233 13.669207 18 C 5.880434 4.693094 5.039287 6.837686 13.649332 19 C 5.869490 4.232944 4.611762 6.139573 12.896614 20 C 5.192120 3.494932 3.581880 5.041263 12.115033 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732481 5.833799 4.842911 1.341949 8.896676 23 C 8.441602 7.955571 6.796508 2.303928 7.769450 24 C 8.857447 8.011279 6.991073 1.335947 6.853958 25 C 10.280556 9.321502 8.355860 2.435663 5.383672 26 C 11.270640 10.483972 9.437987 3.713745 4.829004 27 C 12.590899 11.707832 10.706647 4.855438 3.506360 28 C 13.002577 11.894535 11.009372 5.056437 2.591693 29 C 12.161919 10.889831 10.103831 4.214261 3.508034 30 C 10.792636 9.567364 8.752557 2.829886 4.828951 31 C 14.407081 13.246942 12.392109 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574543 13.992123 34 H 4.291798 4.220685 3.696655 5.770243 13.117499 35 H 6.712226 5.591918 6.049152 7.761972 14.317254 36 H 6.271097 4.752631 4.175315 2.554845 9.726227 37 H 9.156255 8.851448 7.640341 3.340646 7.706740 38 H 11.113741 10.541384 9.410484 4.073097 5.627620 39 H 13.385468 12.611202 11.562156 5.818471 3.488823 40 H 12.663996 11.238453 10.557998 4.853345 3.490832 41 H 10.203416 8.824251 8.115156 2.468837 5.647671 42 H 4.204826 2.496775 2.051474 4.772337 11.978530 43 H 3.976989 3.229433 2.076833 4.559673 11.819919 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177895 3.769913 2.560183 1.561687 0.000000 16 C 4.344722 3.973135 3.596000 2.563682 1.398170 17 C 4.845633 4.977198 4.736250 3.832180 2.395859 18 C 5.237752 5.729100 5.113543 4.359839 2.798179 19 C 5.075361 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423971 22 C 6.825363 5.510703 3.564633 2.565756 3.608860 23 C 8.804513 7.156610 5.616306 4.720524 5.829731 24 C 9.012894 7.592362 5.670563 4.786021 5.750351 25 C 10.377928 9.017947 6.991402 6.156783 7.027243 26 C 11.482011 9.981371 8.108487 7.287300 8.231223 27 C 12.749629 11.305188 9.345257 8.548280 9.428763 28 C 13.017846 11.747967 9.605643 8.834280 9.585285 29 C 12.061896 10.948842 8.689729 7.934469 8.579962 30 C 10.717960 9.578859 7.348139 6.561051 7.249260 31 C 14.392290 13.156251 10.978670 10.229296 10.939760 32 H 1.081783 3.132121 4.452899 5.275256 4.931267 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495387 3.750668 3.837864 2.795669 2.181849 35 H 6.026685 6.687193 6.189189 5.445186 3.883816 36 H 5.947936 5.246376 2.895132 2.195067 2.666981 37 H 9.627929 7.871392 6.526559 5.665853 6.792148 38 H 11.451972 9.813912 8.151126 7.331647 8.366265 39 H 13.615020 12.087514 10.224975 9.434118 10.358060 40 H 12.455938 11.492473 9.144171 8.431194 8.955902 41 H 10.017087 9.040662 6.715352 5.953411 6.518801 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541182 4.669930 4.969506 4.268213 2.992808 22 C 4.481032 5.646665 6.066898 5.478810 4.284274 23 C 6.414611 7.601877 8.201539 7.777121 6.647637 24 C 6.526742 7.604440 7.972063 7.378918 6.293455 25 C 7.832309 8.819827 9.068329 8.414726 7.409750 26 C 8.944828 9.968009 10.311470 9.730016 8.716874 27 C 10.171535 11.131147 11.384044 10.758464 9.803434 28 C 10.415761 11.274372 11.356360 10.634836 9.762446 29 C 9.484569 10.279702 10.246067 9.450747 8.620336 30 C 8.159920 9.012826 9.046594 8.269320 7.368933 31 C 11.775600 12.585861 12.607009 11.865902 11.047037 32 H 5.000532 5.241933 5.486755 5.394265 5.087046 33 H 4.300710 5.449006 6.348565 6.246558 5.236244 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849474 4.837427 3.896306 2.686478 37 H 7.271923 8.465367 9.144292 8.791245 7.676330 38 H 8.983112 10.074695 10.556799 10.065830 9.009072 39 H 11.048371 12.031689 12.345764 11.764334 10.798275 40 H 9.906730 10.604600 10.430587 9.569044 8.830634 41 H 7.503163 8.288328 8.207335 7.353801 6.492458 42 H 4.066167 5.018248 5.097706 4.181059 2.926679 43 H 4.459005 5.692815 6.155333 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105801 4.165189 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221626 32 H 6.597217 7.805807 9.843006 10.006239 11.351956 33 H 4.647362 5.272132 6.604458 7.213970 8.658964 34 H 3.873375 4.587910 6.222870 6.566113 7.934736 35 H 6.005539 7.060645 9.142085 8.880148 9.914661 36 H 1.085371 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202793 4.841568 2.712819 2.746668 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954507 6.191977 5.917821 4.623419 3.405013 41 H 4.477272 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888623 6.088779 5.900618 7.096788 43 H 2.770974 3.487064 5.207098 5.385784 6.700973 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487687 13.739101 13.958974 12.959256 11.629397 33 H 9.508137 10.859811 11.418610 10.730032 9.361360 34 H 8.930866 10.212501 10.597657 9.780828 8.437128 35 H 11.152578 12.179068 12.099138 10.973414 9.829074 36 H 6.252523 7.325336 7.314222 6.223266 4.923504 37 H 2.884886 4.218203 5.267038 5.308205 4.319904 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300929 9.451912 9.560801 8.541507 7.253609 43 H 7.710277 8.960952 9.317986 8.508396 7.182891 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837313 4.164441 0.000000 34 H 11.983926 5.223567 3.852245 0.000000 35 H 13.306122 6.127091 7.329626 4.260524 0.000000 36 H 8.631921 6.781919 5.425934 4.510729 5.821336 37 H 6.598483 10.682003 7.213106 6.970189 10.069013 38 H 4.576446 12.487364 9.237066 8.839050 11.425659 39 H 2.672267 14.623662 11.576067 11.020388 13.141232 40 H 2.674152 13.303218 11.360607 10.303520 11.100500 41 H 4.593663 10.882728 8.935296 7.895435 8.977394 42 H 10.884605 4.586778 3.829323 4.541475 6.136483 43 H 10.692823 5.131888 2.758351 4.519486 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607800 2.211024 0.000000 39 H 8.326332 4.659042 2.450595 0.000000 40 H 6.547821 6.333924 4.960889 4.306018 0.000000 41 H 4.114850 4.805124 4.303109 4.959284 2.478255 42 H 2.668561 7.062695 8.474487 10.385519 8.879451 43 H 3.314974 6.034979 7.673074 9.783381 9.040133 41 42 43 41 H 0.000000 42 H 6.513354 0.000000 43 H 6.670114 1.782829 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): 0.3167417 0.0585090 0.0553886 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 2805.6458658301 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2490 1755. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000226 0.000000074 0.000000217 2 9 -0.000001541 -0.000000492 0.000000721 3 9 -0.000000568 -0.000000182 -0.000000461 4 8 -0.000000544 -0.000000167 0.000000003 5 1 -0.000000540 -0.000000177 0.000000274 6 7 -0.000001572 -0.000000491 -0.000000738 7 7 -0.000001141 -0.000000451 -0.000000800 8 7 -0.000001087 -0.000000319 -0.000000677 9 7 0.000000520 0.000000162 0.000000072 10 7 0.000002541 0.000000831 0.000000503 11 6 -0.000001535 -0.000000488 -0.000000869 12 6 -0.000000987 -0.000000352 -0.000000574 13 6 -0.000000577 -0.000000203 -0.000000623 14 6 -0.000000520 -0.000000164 -0.000000188 15 6 -0.000000786 -0.000000243 -0.000000019 16 6 -0.000001033 -0.000000326 0.000000287 17 6 -0.000001282 -0.000000427 0.000000448 18 6 -0.000001302 -0.000000441 0.000000288 19 6 -0.000001024 -0.000000270 0.000000025 20 6 -0.000000833 -0.000000304 -0.000000106 21 6 -0.000000125 -0.000000050 -0.000000094 22 6 0.000000210 0.000000088 -0.000000009 23 6 0.000000656 0.000000215 0.000000307 24 6 0.000000775 0.000000258 0.000000183 25 6 0.000001188 0.000000368 0.000000288 26 6 0.000001468 0.000000480 0.000000431 27 6 0.000001824 0.000000614 0.000000473 28 6 0.000001878 0.000000626 0.000000398 29 6 0.000001573 0.000000501 0.000000271 30 6 0.000001223 0.000000425 0.000000208 31 6 0.000002269 0.000000716 0.000000397 32 1 -0.000001808 -0.000000595 -0.000000929 33 1 -0.000000968 -0.000000316 -0.000000518 34 1 -0.000001046 -0.000000331 0.000000392 35 1 -0.000001472 -0.000000466 0.000000469 36 1 -0.000000085 -0.000000041 -0.000000245 37 1 0.000000849 0.000000281 0.000000430 38 1 0.000001431 0.000000458 0.000000470 39 1 0.000002053 0.000000672 0.000000572 40 1 0.000001637 0.000000527 0.000000184 41 1 0.000001002 0.000000326 0.000000085 42 1 -0.000000545 -0.000000193 -0.000000792 43 1 -0.000000399 -0.000000134 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002541 RMS 0.000000793 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 0.000000016 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= 3.77D-11 DEPred=-2.28D-12 R=-1.66D+01 Trust test=-1.66D+01 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.98013459D-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= 8.86365013D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 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2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00000 -0.00000 -2.86443 D6 -0.76030 -0.00000 0.00000 -0.00000 -0.00000 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 -0.00000 -0.00000 3.10572 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 -0.00000 -0.00000 -1.31345 D24 2.85453 -0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 -0.00000 -0.00000 -0.04184 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00000 -0.00000 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00000 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0.00005 0.00005 0.05912 D82 -3.08172 0.00000 0.00000 0.00005 0.00005 -3.08167 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.643860D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200620 5.357082 7.722677 2 9 0 -0.350317 7.417685 1.470733 3 9 0 2.953036 10.149580 4.813955 4 8 0 2.730501 5.925538 5.047783 5 1 0 1.785850 5.732437 4.980415 6 7 0 5.157763 6.088611 1.631135 7 7 0 4.905918 8.150331 2.525110 8 7 0 4.746079 7.199307 3.470553 9 7 0 1.883073 7.727620 8.746274 10 7 0 -0.105853 9.147187 15.942168 11 6 0 5.151232 7.434023 1.443939 12 6 0 4.894556 5.980222 2.920185 13 6 0 4.414729 7.548947 4.827995 14 6 0 2.915047 7.316999 5.135230 15 6 0 2.014598 8.094482 4.123512 16 6 0 1.193861 7.391063 3.236680 17 6 0 0.433609 8.105368 2.323374 18 6 0 0.416645 9.500930 2.307399 19 6 0 1.256364 10.198358 3.160831 20 6 0 2.045563 9.486275 4.024503 21 6 0 2.563422 7.842090 6.471008 22 6 0 2.206537 7.121618 7.593469 23 6 0 1.769014 5.504593 9.340600 24 6 0 1.643026 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068316 26 6 0 1.069478 6.427818 12.128651 27 6 0 0.715410 6.893327 13.384786 28 6 0 0.558104 8.269104 13.595894 29 6 0 0.758852 9.171603 12.542464 30 6 0 1.112167 8.695744 11.291212 31 6 0 0.191990 8.753356 14.890247 32 1 0 5.338811 7.900873 0.486275 33 1 0 4.803945 5.067558 3.491073 34 1 0 1.168696 6.308317 3.199106 35 1 0 -0.299746 9.996178 1.651388 36 1 0 2.577574 8.920124 6.596196 37 1 0 1.618264 4.621559 9.947179 38 1 0 1.190755 5.359529 11.987099 39 1 0 0.561488 6.197750 14.202235 40 1 0 0.636683 10.236132 12.709716 41 1 0 1.268845 9.385405 10.469542 42 1 0 4.668677 8.597132 4.970100 43 1 0 4.999613 6.932006 5.514447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059757 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440849 4.571781 0.966537 0.000000 6 N 6.810779 5.668431 5.610939 4.194243 4.765956 7 N 6.491193 5.410775 3.612417 4.005749 4.648609 8 N 5.287127 5.479071 3.704570 2.858792 3.632402 9 N 2.601545 7.616928 4.740658 4.200533 4.262851 10 N 9.340489 14.576467 11.584417 11.709464 11.636111 11 C 7.241709 5.501639 4.854207 4.595993 5.169899 12 C 5.541618 5.628135 4.973873 3.035259 3.737646 13 C 4.252733 5.830446 2.983292 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525700 3.617749 2.362372 2.463963 2.523067 16 C 5.027406 2.346010 3.632067 2.790900 2.478327 17 C 6.310933 1.347013 4.090148 4.177293 3.810410 18 C 7.048352 2.372372 3.624479 5.064292 4.818845 19 C 6.718632 3.629048 2.369366 4.898025 4.851359 20 C 5.545338 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802822 2.867426 2.393043 2.697614 22 C 1.769270 6.641766 4.177500 2.861060 2.989122 23 C 1.680986 8.371755 6.593051 4.419268 4.366166 24 C 2.560208 8.510946 6.059647 4.890891 4.877312 25 C 3.989390 9.733965 7.067453 6.350242 6.312807 26 C 4.673175 10.797540 8.420456 7.290403 7.217619 27 C 6.051890 11.973111 9.437653 8.631502 8.551430 28 C 6.758136 12.188916 9.294855 9.125887 9.064685 29 C 6.313446 11.264533 8.093252 8.402058 8.370613 30 C 5.006579 10.010700 6.888926 7.019505 7.004369 31 C 8.181890 13.496720 10.540610 10.550577 10.481941 32 H 8.287619 5.793859 5.429311 5.613607 6.125597 33 H 4.976706 6.014258 5.568018 2.731052 3.430613 34 H 4.736287 2.554481 4.532870 2.450176 1.971187 35 H 8.039502 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090996 2.197479 3.374687 3.660453 37 H 2.414237 9.140228 7.660980 5.190522 5.092237 38 H 4.382365 10.826119 8.803647 7.130588 7.041790 39 H 6.736330 12.822277 10.463090 9.411839 9.314372 40 H 7.149935 11.628953 8.228974 9.037173 9.019198 41 H 4.963955 9.352655 5.950304 6.595648 6.613771 42 H 4.915884 6.231129 2.319030 3.301511 4.064145 43 H 3.897567 6.723783 3.877106 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002197 6.929587 6.025708 0.000000 10 N 15.552048 14.357195 13.523190 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516782 12 C 1.320105 2.205808 1.345778 6.787175 14.304048 13 C 3.592297 2.430270 1.440379 4.668417 12.104333 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484969 3.304201 2.947657 4.639162 12.053429 16 C 4.470646 3.855151 3.565069 5.562726 12.891961 17 C 5.183062 4.477082 4.553500 6.595248 13.669234 18 C 5.880429 4.693089 5.039284 6.837700 13.649361 19 C 5.869489 4.232942 4.611761 6.139584 12.896635 20 C 5.192121 3.494933 3.581881 5.041269 12.115045 21 C 5.764518 4.599175 3.765620 2.377565 9.926288 22 C 6.732479 5.833797 4.842907 1.341949 8.896676 23 C 8.441596 7.955565 6.796501 2.303928 7.769448 24 C 8.857442 8.011274 6.991067 1.335947 6.853958 25 C 10.280550 9.321496 8.355853 2.435663 5.383671 26 C 11.270625 10.483956 9.437969 3.713744 4.829004 27 C 12.590885 11.707818 10.706630 4.855437 3.506360 28 C 13.002572 11.894531 11.009366 5.056437 2.591693 29 C 12.161922 10.889837 10.103836 4.214263 3.508034 30 C 10.792640 9.567371 8.752562 2.829888 4.828951 31 C 14.407075 13.246938 12.392102 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955430 16.434181 33 H 2.151071 3.232179 2.132633 6.574539 13.992114 34 H 4.291789 4.220677 3.696649 5.770254 13.117519 35 H 6.712219 5.591912 6.049148 7.761988 14.317290 36 H 6.271098 4.752632 4.175316 2.554846 9.726230 37 H 9.156248 8.851442 7.640334 3.340646 7.706736 38 H 11.113716 10.541359 9.410455 4.073095 5.627621 39 H 13.385448 12.611182 11.562133 5.818470 3.488823 40 H 12.664006 11.238467 10.558010 4.853348 3.490832 41 H 10.203429 8.824268 8.115172 2.468841 5.647671 42 H 4.204827 2.496776 2.051474 4.772331 11.978522 43 H 3.976989 3.229433 2.076833 4.559663 11.819906 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769914 2.560183 1.561687 0.000000 16 C 4.344715 3.973132 3.595998 2.563681 1.398169 17 C 4.845624 4.977195 4.736248 3.832179 2.395859 18 C 5.237745 5.729098 5.113542 4.359839 2.798180 19 C 5.075358 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650665 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423973 22 C 6.825361 5.510700 3.564628 2.565755 3.608866 23 C 8.804508 7.156603 5.616297 4.720523 5.829738 24 C 9.012889 7.592356 5.670555 4.786020 5.750359 25 C 10.377924 9.017940 6.991394 6.156783 7.027252 26 C 11.481996 9.981353 8.108465 7.287298 8.231238 27 C 12.749616 11.305171 9.345238 8.548279 9.428778 28 C 13.017842 11.747960 9.605635 8.834281 9.585296 29 C 12.061900 10.948845 8.689734 7.934472 8.579967 30 C 10.717965 9.578863 7.348145 6.561054 7.249264 31 C 14.392286 13.156245 10.978662 10.229296 10.939771 32 H 1.081783 3.132121 4.452899 5.275256 4.931264 33 H 3.148258 1.080315 2.845372 3.366181 4.164458 34 H 4.495378 3.750663 3.837861 2.795668 2.181849 35 H 6.026677 6.687190 6.189188 5.445186 3.883816 36 H 5.947937 5.246378 2.895133 2.195067 2.666982 37 H 9.627924 7.871385 6.526551 5.665853 6.792156 38 H 11.451948 9.813884 8.151093 7.331642 8.366283 39 H 13.615001 12.087491 10.224949 9.434115 10.358078 40 H 12.455950 11.492483 9.144185 8.431199 8.955904 41 H 10.017101 9.040677 6.715371 5.953416 6.518798 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541186 4.669934 4.969510 4.268216 2.992809 22 C 4.481041 5.646675 6.066908 5.478817 4.284278 23 C 6.414625 7.601894 8.201556 7.777132 6.647643 24 C 6.526757 7.604458 7.972081 7.378930 6.293462 25 C 7.832325 8.819848 9.068351 8.414742 7.409759 26 C 8.944857 9.968048 10.311508 9.730041 8.716887 27 C 10.171564 11.131186 11.384083 10.758491 9.803448 28 C 10.415780 11.274397 11.356387 10.634855 9.762457 29 C 9.484576 10.279710 10.246078 9.450756 8.620342 30 C 8.159924 9.012830 9.046600 8.269326 7.368937 31 C 11.775619 12.585887 12.607037 11.865923 11.047049 32 H 5.000524 5.241923 5.486746 5.394261 5.087046 33 H 4.300709 5.449005 6.348565 6.246559 5.236247 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941958 4.849476 4.837429 3.896307 2.686478 37 H 7.271937 8.465385 9.144308 8.791256 7.676336 38 H 8.983149 10.074745 10.556847 10.065862 9.009087 39 H 11.048407 12.031737 12.345813 11.764367 10.798292 40 H 9.906729 10.604598 10.430586 9.569046 8.830637 41 H 7.503153 8.288315 8.207323 7.353795 6.492456 42 H 4.066165 5.018246 5.097705 4.181060 2.926680 43 H 4.459003 5.692813 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471990 5.548944 4.971853 3.755162 2.420694 30 C 5.105804 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743638 6.621182 5.691925 4.221625 32 H 6.597216 7.805805 9.843001 10.006235 11.351952 33 H 4.647363 5.272130 6.604450 7.213963 8.658957 34 H 3.873379 4.587919 6.222885 6.566127 7.934753 35 H 6.005544 7.060657 9.142105 8.880169 9.914687 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943585 38 H 6.202788 4.841565 2.712818 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954512 6.191980 5.917819 4.623419 3.405013 41 H 4.477278 3.778331 4.072515 2.667565 2.149516 42 H 2.693495 3.888618 6.088770 5.900609 7.096779 43 H 2.770972 3.487056 5.207084 5.385770 6.700958 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487674 13.739089 13.958970 12.959262 11.629402 33 H 9.508118 10.859793 11.418602 10.730034 9.361363 34 H 8.930896 10.212531 10.597675 9.780834 8.437132 35 H 11.152624 12.179116 12.099170 10.973427 9.829082 36 H 6.252520 7.325334 7.314223 6.223271 4.923510 37 H 2.884885 4.218200 5.267033 5.308200 4.319900 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300905 9.451890 9.560792 8.541514 7.253617 43 H 7.710244 8.960922 9.317973 8.508400 7.182898 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837305 4.164441 0.000000 34 H 11.983945 5.223557 3.852242 0.000000 35 H 13.306156 6.127080 7.329625 4.260525 0.000000 36 H 8.631924 6.781919 5.425936 4.510731 5.821339 37 H 6.598478 10.681998 7.213098 6.970205 10.069034 38 H 4.576446 12.487343 9.237036 8.839089 11.425718 39 H 2.672267 14.623645 11.576043 11.020426 13.141292 40 H 2.674152 13.303230 11.360616 10.303517 11.100500 41 H 4.593662 10.882742 8.935310 7.895425 8.977380 42 H 10.884597 4.586778 3.829323 4.541472 6.136482 43 H 10.692809 5.131888 2.758350 4.519482 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607794 2.211026 0.000000 39 H 8.326329 4.659040 2.450596 0.000000 40 H 6.547829 6.333919 4.960889 4.306018 0.000000 41 H 4.114859 4.805120 4.303109 4.959284 2.478255 42 H 2.668562 7.062685 8.474449 10.385488 8.879468 43 H 3.314976 6.034964 7.673024 9.783340 9.040149 41 42 43 41 H 0.000000 42 H 6.513378 0.000000 43 H 6.670139 1.782829 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): 0.3167422 0.0585090 0.0553885 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 2805.6456365867 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000044 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1770 1266. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 9. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1711 224. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 Conv=0.49D-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 0.000000210 0.000000071 0.000000174 2 9 -0.000001525 -0.000000485 0.000000718 3 9 -0.000000620 -0.000000225 -0.000000464 4 8 -0.000000518 -0.000000175 -0.000000020 5 1 -0.000000552 -0.000000171 0.000000279 6 7 -0.000001375 -0.000000496 -0.000000678 7 7 -0.000001355 -0.000000365 -0.000000852 8 7 -0.000000805 -0.000000329 -0.000000699 9 7 0.000000515 0.000000181 0.000000059 10 7 0.000002551 0.000000829 0.000000495 11 6 -0.000001538 -0.000000528 -0.000000775 12 6 -0.000001325 -0.000000382 -0.000000679 13 6 -0.000000593 -0.000000189 -0.000000629 14 6 -0.000000479 -0.000000171 -0.000000192 15 6 -0.000000786 -0.000000248 0.000000007 16 6 -0.000001021 -0.000000334 0.000000309 17 6 -0.000001293 -0.000000399 0.000000426 18 6 -0.000001278 -0.000000379 0.000000350 19 6 -0.000001059 -0.000000405 0.000000024 20 6 -0.000000746 -0.000000214 -0.000000168 21 6 -0.000000117 -0.000000021 -0.000000183 22 6 0.000000170 0.000000028 0.000000073 23 6 0.000000703 0.000000239 0.000000287 24 6 0.000000802 0.000000245 0.000000256 25 6 0.000001150 0.000000395 0.000000255 26 6 0.000001464 0.000000477 0.000000389 27 6 0.000001811 0.000000587 0.000000480 28 6 0.000001888 0.000000604 0.000000387 29 6 0.000001603 0.000000530 0.000000245 30 6 0.000001248 0.000000378 0.000000184 31 6 0.000002232 0.000000740 0.000000478 32 1 -0.000001801 -0.000000596 -0.000000914 33 1 -0.000000972 -0.000000322 -0.000000507 34 1 -0.000001052 -0.000000338 0.000000402 35 1 -0.000001472 -0.000000474 0.000000476 36 1 -0.000000083 -0.000000021 -0.000000228 37 1 0.000000842 0.000000273 0.000000413 38 1 0.000001407 0.000000472 0.000000486 39 1 0.000002042 0.000000667 0.000000580 40 1 0.000001643 0.000000535 0.000000190 41 1 0.000001012 0.000000329 0.000000090 42 1 -0.000000539 -0.000000177 -0.000000802 43 1 -0.000000389 -0.000000136 -0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002551 RMS 0.000000793 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 0.000000018 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= 4.14D-11 DEPred=-4.64D-12 R=-8.91D+00 Trust test=-8.91D+00 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-5.83539173D-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= 8.86365009D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 -0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 -0.00000 0.00000 0.00000 0.00000 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10572 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31345 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 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0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 -0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09277 -0.00000 0.00000 -0.00004 -0.00004 -3.09281 D80 0.04963 -0.00000 0.00000 -0.00004 -0.00004 0.04959 D81 0.05912 -0.00000 0.00000 -0.00004 -0.00004 0.05907 D82 -3.08167 -0.00000 0.00000 -0.00004 -0.00004 -3.08171 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13515 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13671 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.890528D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200637 5.357081 7.722680 2 9 0 -0.350333 7.417666 1.470757 3 9 0 2.953033 10.149579 4.813951 4 8 0 2.730521 5.925537 5.047785 5 1 0 1.785870 5.732431 4.980420 6 7 0 5.157764 6.088621 1.631126 7 7 0 4.905912 8.150341 2.525100 8 7 0 4.746082 7.199317 3.470545 9 7 0 1.883081 7.727619 8.746275 10 7 0 -0.105870 9.147193 15.942159 11 6 0 5.151226 7.434034 1.443930 12 6 0 4.894561 5.980232 2.920177 13 6 0 4.414737 7.548956 4.827989 14 6 0 2.915059 7.316999 5.135231 15 6 0 2.014598 8.094477 4.123518 16 6 0 1.193858 7.391053 3.236693 17 6 0 0.433597 8.105353 2.323391 18 6 0 0.416626 9.500914 2.307416 19 6 0 1.256348 10.198347 3.160840 20 6 0 2.045557 9.486270 4.024507 21 6 0 2.563434 7.842089 6.471009 22 6 0 2.206550 7.121617 7.593471 23 6 0 1.769026 5.504591 9.340601 24 6 0 1.643032 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068314 26 6 0 1.069430 6.427816 12.128638 27 6 0 0.715356 6.893326 13.384771 28 6 0 0.558096 8.269107 13.595889 29 6 0 0.758893 9.171608 12.542469 30 6 0 1.112212 8.695747 11.291220 31 6 0 0.191977 8.753361 14.890239 32 1 0 5.338799 7.900884 0.486265 33 1 0 4.803957 5.067568 3.491066 34 1 0 1.168697 6.308306 3.199121 35 1 0 -0.299773 9.996159 1.651410 36 1 0 2.577584 8.920123 6.596197 37 1 0 1.618280 4.621557 9.947180 38 1 0 1.190668 5.359524 11.987078 39 1 0 0.561395 6.197748 14.202211 40 1 0 0.636759 10.236140 12.709729 41 1 0 1.268928 9.385410 10.469557 42 1 0 4.668680 8.597143 4.970091 43 1 0 4.999628 6.932019 5.514439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059745 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785494 4.951085 4.236357 0.000000 5 H 2.798734 4.440846 4.571781 0.966537 0.000000 6 N 6.810784 5.668440 5.610935 4.194242 4.765953 7 N 6.491198 5.410782 3.612413 4.005748 4.648607 8 N 5.287133 5.479076 3.704567 2.858791 3.632400 9 N 2.601545 7.616913 4.740659 4.200533 4.262850 10 N 9.340491 14.576437 11.584415 11.709464 11.636108 11 C 7.241713 5.501649 4.854203 4.595993 5.169897 12 C 5.541622 5.628139 4.973869 3.035256 3.737641 13 C 4.252739 5.830449 2.983289 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525695 3.617749 2.362372 2.463963 2.523066 16 C 5.027397 2.346010 3.632066 2.790900 2.478324 17 C 6.310923 1.347013 4.090148 4.177293 3.810407 18 C 7.048343 2.372372 3.624479 5.064292 4.818843 19 C 6.718625 3.629048 2.369366 4.898026 4.851358 20 C 5.545334 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802818 2.867427 2.393043 2.697614 22 C 1.769270 6.641755 4.177501 2.861061 2.989122 23 C 1.680987 8.371737 6.593052 4.419268 4.366163 24 C 2.560208 8.510927 6.059648 4.890891 4.877310 25 C 3.989391 9.733942 7.067454 6.350243 6.312804 26 C 4.673176 10.797498 8.420459 7.290404 7.217609 27 C 6.051891 11.973068 9.437655 8.631502 8.551421 28 C 6.758137 12.188889 9.294854 9.125887 9.064682 29 C 6.313447 11.264524 8.093248 8.402058 8.370617 30 C 5.006579 10.010695 6.888922 7.019505 7.004374 31 C 8.181891 13.496691 10.540609 10.550578 10.481939 32 H 8.287623 5.793872 5.429308 5.613607 6.125596 33 H 4.976710 6.014259 5.568014 2.731048 3.430607 34 H 4.736277 2.554480 4.532870 2.450177 1.971183 35 H 8.039491 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090994 2.197481 3.374687 3.660455 37 H 2.414237 9.140208 7.660981 5.190522 5.092233 38 H 4.382367 10.826063 8.803653 7.130589 7.041775 39 H 6.736332 12.822222 10.463093 9.411839 9.314360 40 H 7.149936 11.628956 8.228968 9.037173 9.019206 41 H 4.963955 9.352670 5.950298 6.595649 6.613783 42 H 4.915891 6.231131 2.319026 3.301511 4.064145 43 H 3.897577 6.723786 3.877103 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002199 6.929590 6.025712 0.000000 10 N 15.552053 14.357198 13.523196 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516786 12 C 1.320105 2.205808 1.345778 6.787178 14.304054 13 C 3.592297 2.430270 1.440379 4.668422 12.104340 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484970 3.304203 2.947658 4.639155 12.053418 16 C 4.470651 3.855156 3.565073 5.562715 12.891943 17 C 5.183068 4.477088 4.553504 6.595234 13.669210 18 C 5.880434 4.693094 5.039287 6.837687 13.649335 19 C 5.869490 4.232944 4.611762 6.139574 12.896615 20 C 5.192120 3.494933 3.581880 5.041264 12.115034 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732481 5.833799 4.842910 1.341949 8.896676 23 C 8.441601 7.955570 6.796507 2.303928 7.769450 24 C 8.857447 8.011279 6.991073 1.335947 6.853958 25 C 10.280555 9.321501 8.355859 2.435663 5.383672 26 C 11.270639 10.483970 9.437985 3.713745 4.829004 27 C 12.590898 11.707830 10.706645 4.855438 3.506360 28 C 13.002577 11.894535 11.009372 5.056437 2.591693 29 C 12.161919 10.889832 10.103832 4.214261 3.508034 30 C 10.792636 9.567365 8.752558 2.829886 4.828951 31 C 14.407080 13.246942 12.392108 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574542 13.992121 34 H 4.291797 4.220684 3.696655 5.770244 13.117501 35 H 6.712226 5.591917 6.049152 7.761973 14.317257 36 H 6.271097 4.752631 4.175315 2.554845 9.726227 37 H 9.156254 8.851447 7.640340 3.340646 7.706740 38 H 11.113738 10.541382 9.410481 4.073097 5.627620 39 H 13.385466 12.611200 11.562154 5.818471 3.488823 40 H 12.663997 11.238455 10.557999 4.853345 3.490832 41 H 10.203417 8.824253 8.115157 2.468837 5.647671 42 H 4.204827 2.496775 2.051474 4.772337 11.978530 43 H 3.976989 3.229433 2.076833 4.559672 11.819918 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344722 3.973135 3.596000 2.563682 1.398170 17 C 4.845632 4.977198 4.736250 3.832180 2.395859 18 C 5.237752 5.729100 5.113543 4.359839 2.798179 19 C 5.075361 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423971 22 C 6.825363 5.510702 3.564632 2.565755 3.608861 23 C 8.804513 7.156608 5.616305 4.720524 5.829732 24 C 9.012893 7.592361 5.670562 4.786021 5.750352 25 C 10.377928 9.017946 6.991402 6.156783 7.027244 26 C 11.482009 9.981369 8.108485 7.287300 8.231225 27 C 12.749627 11.305186 9.345255 8.548280 9.428765 28 C 13.017846 11.747966 9.605642 8.834280 9.585286 29 C 12.061896 10.948842 8.689730 7.934469 8.579963 30 C 10.717960 9.578859 7.348139 6.561051 7.249261 31 C 14.392290 13.156251 10.978669 10.229296 10.939761 32 H 1.081783 3.132121 4.452899 5.275256 4.931267 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495386 3.750667 3.837864 2.795669 2.181849 35 H 6.026685 6.687193 6.189189 5.445186 3.883816 36 H 5.947937 5.246376 2.895132 2.195067 2.666981 37 H 9.627929 7.871391 6.526558 5.665853 6.792149 38 H 11.451969 9.813909 8.151123 7.331646 8.366267 39 H 13.615018 12.087512 10.224972 9.434118 10.358062 40 H 12.455940 11.492474 9.144173 8.431195 8.955902 41 H 10.017089 9.040664 6.715354 5.953411 6.518800 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541183 4.669930 4.969506 4.268213 2.992808 22 C 4.481033 5.646666 6.066899 5.478811 4.284274 23 C 6.414612 7.601879 8.201541 7.777122 6.647638 24 C 6.526744 7.604442 7.972065 7.378919 6.293456 25 C 7.832310 8.819829 9.068331 8.414728 7.409751 26 C 8.944831 9.968013 10.311474 9.730018 8.716875 27 C 10.171538 11.131151 11.384048 10.758467 9.803435 28 C 10.415763 11.274374 11.356363 10.634837 9.762447 29 C 9.484569 10.279702 10.246068 9.450748 8.620337 30 C 8.159920 9.012826 9.046594 8.269320 7.368933 31 C 11.775602 12.585863 12.607012 11.865904 11.047038 32 H 5.000532 5.241932 5.486755 5.394265 5.087047 33 H 4.300709 5.449005 6.348564 6.246557 5.236244 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849474 4.837427 3.896306 2.686478 37 H 7.271924 8.465369 9.144293 8.791246 7.676331 38 H 8.983116 10.074700 10.556804 10.065834 9.009074 39 H 11.048375 12.031694 12.345769 11.764338 10.798277 40 H 9.906729 10.604599 10.430586 9.569044 8.830634 41 H 7.503161 8.288326 8.207333 7.353800 6.492458 42 H 4.066166 5.018247 5.097706 4.181059 2.926679 43 H 4.459005 5.692815 6.155333 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105801 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805807 9.843006 10.006239 11.351956 33 H 4.647362 5.272131 6.604457 7.213968 8.658963 34 H 3.873376 4.587911 6.222872 6.566114 7.934738 35 H 6.005540 7.060647 9.142087 8.880150 9.914663 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202793 4.841567 2.712819 2.746668 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954507 6.191977 5.917820 4.623419 3.405013 41 H 4.477273 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888623 6.088779 5.900617 7.096787 43 H 2.770974 3.487063 5.207097 5.385782 6.700971 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487686 13.739100 13.958974 12.959257 11.629398 33 H 9.508134 10.859808 11.418609 10.730032 9.361360 34 H 8.930869 10.212504 10.597658 9.780828 8.437128 35 H 11.152582 12.179073 12.099141 10.973415 9.829074 36 H 6.252522 7.325335 7.314222 6.223266 4.923505 37 H 2.884886 4.218203 5.267037 5.308204 4.319904 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300927 9.451910 9.560800 8.541508 7.253610 43 H 7.710274 8.960949 9.317985 8.508396 7.182892 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837312 4.164441 0.000000 34 H 11.983928 5.223566 3.852244 0.000000 35 H 13.306125 6.127091 7.329625 4.260524 0.000000 36 H 8.631922 6.781919 5.425934 4.510729 5.821336 37 H 6.598483 10.682002 7.213104 6.970191 10.069016 38 H 4.576446 12.487362 9.237062 8.839054 11.425665 39 H 2.672267 14.623661 11.576064 11.020392 13.141238 40 H 2.674152 13.303220 11.360608 10.303519 11.100500 41 H 4.593663 10.882730 8.935297 7.895433 8.977392 42 H 10.884605 4.586778 3.829323 4.541474 6.136482 43 H 10.692821 5.131887 2.758351 4.519486 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607799 2.211025 0.000000 39 H 8.326332 4.659042 2.450595 0.000000 40 H 6.547822 6.333924 4.960889 4.306018 0.000000 41 H 4.114851 4.805124 4.303109 4.959284 2.478255 42 H 2.668561 7.062694 8.474483 10.385516 8.879453 43 H 3.314974 6.034977 7.673069 9.783377 9.040135 41 42 43 41 H 0.000000 42 H 6.513357 0.000000 43 H 6.670116 1.782829 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): 0.3167417 0.0585090 0.0553885 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 2805.6458514562 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2135. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2664 625. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2135. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 2835 2589. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 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 0.000000230 0.000000075 0.000000216 2 9 -0.000001536 -0.000000488 0.000000728 3 9 -0.000000546 -0.000000165 -0.000000447 4 8 -0.000000541 -0.000000168 0.000000003 5 1 -0.000000546 -0.000000178 0.000000272 6 7 -0.000001598 -0.000000485 -0.000000733 7 7 -0.000001114 -0.000000447 -0.000000796 8 7 -0.000001121 -0.000000318 -0.000000682 9 7 0.000000520 0.000000151 0.000000076 10 7 0.000002542 0.000000828 0.000000497 11 6 -0.000001537 -0.000000488 -0.000000875 12 6 -0.000000944 -0.000000362 -0.000000568 13 6 -0.000000579 -0.000000207 -0.000000628 14 6 -0.000000520 -0.000000155 -0.000000186 15 6 -0.000000775 -0.000000270 -0.000000013 16 6 -0.000001047 -0.000000327 0.000000271 17 6 -0.000001283 -0.000000418 0.000000453 18 6 -0.000001301 -0.000000457 0.000000283 19 6 -0.000001038 -0.000000255 0.000000007 20 6 -0.000000851 -0.000000308 -0.000000103 21 6 -0.000000129 -0.000000058 -0.000000084 22 6 0.000000210 0.000000094 -0.000000011 23 6 0.000000651 0.000000213 0.000000309 24 6 0.000000777 0.000000271 0.000000174 25 6 0.000001187 0.000000365 0.000000295 26 6 0.000001468 0.000000483 0.000000429 27 6 0.000001830 0.000000586 0.000000459 28 6 0.000001879 0.000000621 0.000000388 29 6 0.000001578 0.000000513 0.000000245 30 6 0.000001223 0.000000421 0.000000203 31 6 0.000002259 0.000000733 0.000000440 32 1 -0.000001810 -0.000000594 -0.000000929 33 1 -0.000000967 -0.000000318 -0.000000519 34 1 -0.000001044 -0.000000331 0.000000392 35 1 -0.000001468 -0.000000466 0.000000472 36 1 -0.000000085 -0.000000038 -0.000000246 37 1 0.000000848 0.000000284 0.000000432 38 1 0.000001433 0.000000461 0.000000470 39 1 0.000002052 0.000000671 0.000000577 40 1 0.000001636 0.000000532 0.000000188 41 1 0.000001001 0.000000324 0.000000089 42 1 -0.000000545 -0.000000191 -0.000000792 43 1 -0.000000400 -0.000000136 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002542 RMS 0.000000793 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 0.000000018 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= -4.41D-11 DEPred=-3.89D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-6.41160537D-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= 8.86365013D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 -0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 -0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00000 -0.00000 -2.86444 D6 -0.76030 0.00000 0.00000 -0.00000 -0.00000 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 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0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 -0.00000 -0.00000 -0.04184 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17957 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 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-3.10806 -0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06274 -0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00000 -0.00000 0.08284 D72 -3.11796 0.00000 0.00000 -0.00001 -0.00001 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00000 -0.00000 0.01649 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 0.00001 0.00001 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09281 0.00000 0.00000 0.00005 0.00005 -3.09276 D80 0.04959 0.00000 0.00000 0.00005 0.00005 0.04964 D81 0.05907 0.00000 0.00000 0.00005 0.00005 0.05913 D82 -3.08171 0.00000 0.00000 0.00005 0.00005 -3.08166 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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 0.000034 0.000004 NO Predicted change in Energy=-5.374696D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200616 5.357082 7.722677 2 9 0 -0.350314 7.417689 1.470728 3 9 0 2.953037 10.149580 4.813956 4 8 0 2.730498 5.925539 5.047783 5 1 0 1.785846 5.732439 4.980415 6 7 0 5.157762 6.088608 1.631137 7 7 0 4.905919 8.150329 2.525111 8 7 0 4.746078 7.199305 3.470554 9 7 0 1.883071 7.727621 8.746274 10 7 0 -0.105850 9.147185 15.942170 11 6 0 5.151234 7.434021 1.443941 12 6 0 4.894554 5.980220 2.920187 13 6 0 4.414727 7.548945 4.827996 14 6 0 2.915045 7.316999 5.135230 15 6 0 2.014597 8.094484 4.123511 16 6 0 1.193862 7.391065 3.236677 17 6 0 0.433612 8.105371 2.323371 18 6 0 0.416649 9.500933 2.307396 19 6 0 1.256367 10.198360 3.160829 20 6 0 2.045564 9.486276 4.024502 21 6 0 2.563419 7.842090 6.471008 22 6 0 2.206534 7.121619 7.593469 23 6 0 1.769012 5.504593 9.340599 24 6 0 1.643024 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068316 26 6 0 1.069488 6.427819 12.128654 27 6 0 0.715420 6.893327 13.384789 28 6 0 0.558106 8.269103 13.595895 29 6 0 0.758843 9.171602 12.542463 30 6 0 1.112158 8.695743 11.291211 31 6 0 0.191993 8.753355 14.890248 32 1 0 5.338814 7.900871 0.486277 33 1 0 4.803942 5.067556 3.491075 34 1 0 1.168696 6.308319 3.199103 35 1 0 -0.299740 9.996182 1.651384 36 1 0 2.577572 8.920124 6.596196 37 1 0 1.618261 4.621559 9.947179 38 1 0 1.190773 5.359530 11.987103 39 1 0 0.561506 6.197751 14.202240 40 1 0 0.636668 10.236130 12.709713 41 1 0 1.268828 9.385404 10.469538 42 1 0 4.668677 8.597130 4.970101 43 1 0 4.999610 6.932003 5.514449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059759 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798737 4.440850 4.571780 0.966537 0.000000 6 N 6.810778 5.668429 5.610939 4.194243 4.765956 7 N 6.491192 5.410774 3.612418 4.005749 4.648609 8 N 5.287126 5.479070 3.704571 2.858792 3.632403 9 N 2.601546 7.616931 4.740658 4.200532 4.262851 10 N 9.340489 14.576472 11.584418 11.709464 11.636111 11 C 7.241708 5.501637 4.854208 4.595993 5.169900 12 C 5.541616 5.628134 4.973873 3.035259 3.737647 13 C 4.252732 5.830446 2.983293 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525700 3.617749 2.362372 2.463963 2.523067 16 C 5.027408 2.346010 3.632067 2.790900 2.478327 17 C 6.310935 1.347013 4.090148 4.177293 3.810411 18 C 7.048354 2.372372 3.624479 5.064292 4.818845 19 C 6.718633 3.629048 2.369366 4.898025 4.851359 20 C 5.545338 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802823 2.867425 2.393043 2.697613 22 C 1.769270 6.641768 4.177500 2.861060 2.989122 23 C 1.680986 8.371759 6.593051 4.419268 4.366166 24 C 2.560208 8.510950 6.059647 4.890891 4.877312 25 C 3.989390 9.733970 7.067453 6.350242 6.312807 26 C 4.673175 10.797549 8.420455 7.290403 7.217620 27 C 6.051890 11.973119 9.437653 8.631502 8.551431 28 C 6.758136 12.188921 9.294856 9.125887 9.064685 29 C 6.313446 11.264535 8.093253 8.402058 8.370612 30 C 5.006579 10.010700 6.888926 7.019505 7.004368 31 C 8.181890 13.496726 10.540611 10.550577 10.481942 32 H 8.287618 5.793857 5.429312 5.613607 6.125598 33 H 4.976704 6.014257 5.568019 2.731052 3.430614 34 H 4.736288 2.554481 4.532870 2.450176 1.971188 35 H 8.039504 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197479 3.374687 3.660453 37 H 2.414237 9.140232 7.660980 5.190522 5.092238 38 H 4.382365 10.826130 8.803646 7.130588 7.041793 39 H 6.736330 12.822287 10.463090 9.411839 9.314375 40 H 7.149935 11.628952 8.228976 9.037173 9.019196 41 H 4.963955 9.352652 5.950305 6.595648 6.613769 42 H 4.915883 6.231128 2.319030 3.301511 4.064145 43 H 3.897565 6.723783 3.877106 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929586 6.025707 0.000000 10 N 15.552047 14.357194 13.523189 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516782 12 C 1.320104 2.205808 1.345778 6.787175 14.304047 13 C 3.592297 2.430270 1.440379 4.668416 12.104332 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484969 3.304201 2.947657 4.639163 12.053431 16 C 4.470644 3.855150 3.565068 5.562728 12.891965 17 C 5.183061 4.477081 4.553499 6.595250 13.669239 18 C 5.880428 4.693088 5.039284 6.837703 13.649366 19 C 5.869489 4.232942 4.611761 6.139585 12.896638 20 C 5.192121 3.494933 3.581881 5.041270 12.115047 21 C 5.764518 4.599175 3.765620 2.377565 9.926288 22 C 6.732478 5.833796 4.842907 1.341949 8.896676 23 C 8.441594 7.955563 6.796499 2.303928 7.769448 24 C 8.857441 8.011273 6.991065 1.335947 6.853958 25 C 10.280549 9.321496 8.355852 2.435663 5.383671 26 C 11.270622 10.483954 9.437965 3.713744 4.829004 27 C 12.590882 11.707815 10.706627 4.855437 3.506360 28 C 13.002571 11.894530 11.009365 5.056437 2.591693 29 C 12.161923 10.889838 10.103837 4.214263 3.508034 30 C 10.792641 9.567372 8.752563 2.829888 4.828951 31 C 14.407074 13.246938 12.392101 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955430 16.434180 33 H 2.151071 3.232179 2.132633 6.574538 13.992112 34 H 4.291788 4.220676 3.696648 5.770256 13.117522 35 H 6.712218 5.591911 6.049147 7.761991 14.317296 36 H 6.271098 4.752632 4.175317 2.554846 9.726230 37 H 9.156247 8.851441 7.640332 3.340646 7.706735 38 H 11.113712 10.541355 9.410450 4.073094 5.627621 39 H 13.385444 12.611178 11.562129 5.818470 3.488823 40 H 12.664008 11.238469 10.558012 4.853348 3.490832 41 H 10.203431 8.824271 8.115175 2.468841 5.647671 42 H 4.204827 2.496776 2.051474 4.772330 11.978521 43 H 3.976989 3.229433 2.076833 4.559662 11.819903 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769914 2.560183 1.561687 0.000000 16 C 4.344714 3.973132 3.595997 2.563681 1.398169 17 C 4.845623 4.977195 4.736248 3.832179 2.395859 18 C 5.237745 5.729098 5.113542 4.359839 2.798180 19 C 5.075358 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825361 5.510700 3.564627 2.565755 3.608866 23 C 8.804506 7.156601 5.616295 4.720523 5.829739 24 C 9.012888 7.592354 5.670553 4.786020 5.750360 25 C 10.377923 9.017939 6.991393 6.156783 7.027253 26 C 11.481994 9.981350 8.108462 7.287297 8.231241 27 C 12.749613 11.305168 9.345234 8.548279 9.428781 28 C 13.017841 11.747958 9.605634 8.834281 9.585297 29 C 12.061901 10.948846 8.689735 7.934472 8.579968 30 C 10.717966 9.578864 7.348146 6.561054 7.249264 31 C 14.392286 13.156243 10.978661 10.229297 10.939773 32 H 1.081783 3.132121 4.452899 5.275256 4.931264 33 H 3.148258 1.080315 2.845372 3.366181 4.164458 34 H 4.495376 3.750662 3.837860 2.795668 2.181848 35 H 6.026676 6.687190 6.189187 5.445186 3.883816 36 H 5.947938 5.246378 2.895133 2.195067 2.666982 37 H 9.627923 7.871383 6.526549 5.665853 6.792157 38 H 11.451944 9.813879 8.151087 7.331641 8.366286 39 H 13.614997 12.087487 10.224944 9.434115 10.358081 40 H 12.455952 11.492485 9.144187 8.431200 8.955904 41 H 10.017104 9.040679 6.715375 5.953417 6.518797 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541187 4.669935 4.969511 4.268216 2.992809 22 C 4.481042 5.646677 6.066909 5.478818 4.284278 23 C 6.414627 7.601897 8.201558 7.777134 6.647644 24 C 6.526759 7.604461 7.972084 7.378932 6.293463 25 C 7.832328 8.819852 9.068355 8.414744 7.409760 26 C 8.944862 9.968054 10.311514 9.730046 8.716889 27 C 10.171569 11.131192 11.384090 10.758495 9.803450 28 C 10.415783 11.274401 11.356391 10.634858 9.762459 29 C 9.484577 10.279712 10.246079 9.450757 8.620343 30 C 8.159925 9.012831 9.046601 8.269327 7.368938 31 C 11.775623 12.585892 12.607042 11.865926 11.047051 32 H 5.000523 5.241921 5.486745 5.394261 5.087046 33 H 4.300709 5.449004 6.348564 6.246559 5.236247 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837430 3.896307 2.686478 37 H 7.271940 8.465388 9.144311 8.791258 7.676337 38 H 8.983156 10.074753 10.556855 10.065867 9.009090 39 H 11.048413 12.031746 12.345821 11.764372 10.798295 40 H 9.906728 10.604597 10.430586 9.569046 8.830637 41 H 7.503152 8.288312 8.207321 7.353794 6.492456 42 H 4.066164 5.018245 5.097705 4.181059 2.926680 43 H 4.459002 5.692813 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020046 4.726747 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743638 6.621182 5.691925 4.221625 32 H 6.597216 7.805804 9.843000 10.006234 11.351952 33 H 4.647363 5.272129 6.604449 7.213961 8.658955 34 H 3.873379 4.587921 6.222888 6.566130 7.934756 35 H 6.005545 7.060659 9.142108 8.880172 9.914691 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943585 38 H 6.202787 4.841564 2.712818 2.746666 2.167436 39 H 8.153739 6.872809 5.057083 4.651609 3.403793 40 H 6.954513 6.191980 5.917818 4.623419 3.405013 41 H 4.477279 3.778331 4.072515 2.667565 2.149516 42 H 2.693495 3.888617 6.088768 5.900607 7.096777 43 H 2.770972 3.487055 5.207081 5.385768 6.700956 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487672 13.739087 13.958970 12.959263 11.629404 33 H 9.508114 10.859789 11.418600 10.730034 9.361364 34 H 8.930901 10.212536 10.597678 9.780835 8.437132 35 H 11.152632 12.179124 12.099176 10.973429 9.829083 36 H 6.252520 7.325334 7.314224 6.223272 4.923510 37 H 2.884884 4.218200 5.267033 5.308200 4.319900 38 H 1.084429 2.128853 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300901 9.451886 9.560791 8.541515 7.253618 43 H 7.710238 8.960916 9.317970 8.508400 7.182899 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837303 4.164441 0.000000 34 H 11.983948 5.223555 3.852241 0.000000 35 H 13.306162 6.127079 7.329625 4.260525 0.000000 36 H 8.631924 6.781919 5.425936 4.510731 5.821339 37 H 6.598478 10.681997 7.213096 6.970207 10.069037 38 H 4.576446 12.487339 9.237030 8.839096 11.425728 39 H 2.672267 14.623642 11.576038 11.020432 13.141302 40 H 2.674152 13.303233 11.360618 10.303517 11.100500 41 H 4.593663 10.882744 8.935312 7.895423 8.977378 42 H 10.884596 4.586778 3.829323 4.541471 6.136481 43 H 10.692807 5.131888 2.758350 4.519481 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607793 2.211026 0.000000 39 H 8.326329 4.659040 2.450596 0.000000 40 H 6.547830 6.333918 4.960889 4.306018 0.000000 41 H 4.114861 4.805119 4.303109 4.959284 2.478255 42 H 2.668563 7.062684 8.474443 10.385483 8.879472 43 H 3.314976 6.034962 7.673015 9.783333 9.040152 41 42 43 41 H 0.000000 42 H 6.513383 0.000000 43 H 6.670144 1.782829 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): 0.3167423 0.0585090 0.0553885 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 2805.6456040378 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000047 0.000027 -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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3224. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3224. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1711 224. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 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 0.000000209 0.000000073 0.000000174 2 9 -0.000001523 -0.000000484 0.000000719 3 9 -0.000000605 -0.000000212 -0.000000450 4 8 -0.000000510 -0.000000169 -0.000000019 5 1 -0.000000560 -0.000000175 0.000000278 6 7 -0.000001361 -0.000000496 -0.000000690 7 7 -0.000001369 -0.000000382 -0.000000840 8 7 -0.000000791 -0.000000314 -0.000000703 9 7 0.000000514 0.000000192 0.000000054 10 7 0.000002553 0.000000827 0.000000488 11 6 -0.000001538 -0.000000528 -0.000000771 12 6 -0.000001345 -0.000000371 -0.000000672 13 6 -0.000000593 -0.000000194 -0.000000640 14 6 -0.000000470 -0.000000157 -0.000000204 15 6 -0.000000790 -0.000000270 0.000000012 16 6 -0.000001020 -0.000000331 0.000000312 17 6 -0.000001288 -0.000000385 0.000000428 18 6 -0.000001271 -0.000000368 0.000000361 19 6 -0.000001076 -0.000000431 0.000000007 20 6 -0.000000761 -0.000000214 -0.000000186 21 6 -0.000000114 -0.000000024 -0.000000198 22 6 0.000000164 0.000000014 0.000000094 23 6 0.000000708 0.000000230 0.000000282 24 6 0.000000804 0.000000243 0.000000252 25 6 0.000001148 0.000000403 0.000000255 26 6 0.000001459 0.000000474 0.000000398 27 6 0.000001806 0.000000596 0.000000485 28 6 0.000001889 0.000000595 0.000000387 29 6 0.000001605 0.000000528 0.000000250 30 6 0.000001253 0.000000379 0.000000181 31 6 0.000002230 0.000000742 0.000000482 32 1 -0.000001801 -0.000000597 -0.000000915 33 1 -0.000000972 -0.000000327 -0.000000506 34 1 -0.000001052 -0.000000334 0.000000402 35 1 -0.000001469 -0.000000477 0.000000481 36 1 -0.000000083 -0.000000015 -0.000000226 37 1 0.000000841 0.000000271 0.000000414 38 1 0.000001405 0.000000469 0.000000485 39 1 0.000002040 0.000000668 0.000000578 40 1 0.000001645 0.000000537 0.000000192 41 1 0.000001014 0.000000329 0.000000090 42 1 -0.000000540 -0.000000178 -0.000000800 43 1 -0.000000388 -0.000000137 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002553 RMS 0.000000793 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 0.000000021 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= 3.96D-11 DEPred=-5.37D-12 R=-7.36D+00 Trust test=-7.36D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-8.80121210D-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= 8.86365008D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 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2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86444 0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10572 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31345 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04184 0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00001 0.00001 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17956 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10033 -0.00000 0.00000 -0.00001 -0.00001 0.10032 D46 -3.03403 -0.00000 0.00000 -0.00001 -0.00001 -3.03404 D47 -1.94736 -0.00000 0.00000 -0.00001 -0.00001 -1.94737 D48 1.20147 -0.00000 0.00000 -0.00001 -0.00001 1.20146 D49 2.23810 -0.00000 0.00000 -0.00001 -0.00001 2.23809 D50 -0.89626 -0.00000 0.00000 -0.00001 -0.00001 -0.89626 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 -0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 -0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09276 -0.00000 0.00000 -0.00006 -0.00006 -3.09282 D80 0.04964 -0.00000 0.00000 -0.00006 -0.00006 0.04958 D81 0.05913 -0.00000 0.00000 -0.00006 -0.00006 0.05907 D82 -3.08166 -0.00000 0.00000 -0.00006 -0.00006 -3.08172 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13514 -0.00000 0.00000 -0.00001 -0.00001 -3.13515 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 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=-7.583648D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200641 5.357081 7.722680 2 9 0 -0.350337 7.417661 1.470763 3 9 0 2.953032 10.149579 4.813951 4 8 0 2.730526 5.925537 5.047786 5 1 0 1.785875 5.732429 4.980420 6 7 0 5.157764 6.088624 1.631124 7 7 0 4.905911 8.150344 2.525098 8 7 0 4.746083 7.199319 3.470543 9 7 0 1.883083 7.727619 8.746275 10 7 0 -0.105874 9.147194 15.942157 11 6 0 5.151225 7.434036 1.443927 12 6 0 4.894562 5.980234 2.920175 13 6 0 4.414739 7.548958 4.827987 14 6 0 2.915062 7.316998 5.135232 15 6 0 2.014599 8.094475 4.123519 16 6 0 1.193858 7.391050 3.236696 17 6 0 0.433594 8.105350 2.323396 18 6 0 0.416621 9.500911 2.307420 19 6 0 1.256344 10.198345 3.160842 20 6 0 2.045556 9.486268 4.024508 21 6 0 2.563437 7.842089 6.471009 22 6 0 2.206553 7.121617 7.593471 23 6 0 1.769029 5.504591 9.340601 24 6 0 1.643034 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068314 26 6 0 1.069418 6.427816 12.128635 27 6 0 0.715344 6.893326 13.384768 28 6 0 0.558094 8.269108 13.595887 29 6 0 0.758902 9.171609 12.542470 30 6 0 1.112223 8.695748 11.291221 31 6 0 0.191974 8.753362 14.890237 32 1 0 5.338797 7.900887 0.486262 33 1 0 4.803960 5.067570 3.491064 34 1 0 1.168697 6.308304 3.199124 35 1 0 -0.299780 9.996154 1.651416 36 1 0 2.577587 8.920123 6.596197 37 1 0 1.618283 4.621557 9.947181 38 1 0 1.190648 5.359523 11.987074 39 1 0 0.561374 6.197748 14.202206 40 1 0 0.636776 10.236141 12.709731 41 1 0 1.268947 9.385411 10.469561 42 1 0 4.668681 8.597145 4.970089 43 1 0 4.999632 6.932022 5.514437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059741 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440845 4.571781 0.966537 0.000000 6 N 6.810785 5.668442 5.610934 4.194242 4.765952 7 N 6.491199 5.410784 3.612412 4.005749 4.648607 8 N 5.287134 5.479077 3.704566 2.858791 3.632399 9 N 2.601545 7.616909 4.740660 4.200533 4.262850 10 N 9.340491 14.576429 11.584415 11.709465 11.636108 11 C 7.241715 5.501651 4.854202 4.595993 5.169897 12 C 5.541624 5.628140 4.973868 3.035256 3.737640 13 C 4.252741 5.830449 2.983289 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525694 3.617749 2.362372 2.463963 2.523065 16 C 5.027395 2.346010 3.632066 2.790900 2.478323 17 C 6.310920 1.347013 4.090148 4.177294 3.810407 18 C 7.048340 2.372372 3.624479 5.064292 4.818843 19 C 6.718623 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802817 2.867427 2.393043 2.697615 22 C 1.769270 6.641753 4.177502 2.861061 2.989121 23 C 1.680987 8.371732 6.593052 4.419268 4.366162 24 C 2.560208 8.510922 6.059648 4.890891 4.877309 25 C 3.989391 9.733936 7.067454 6.350243 6.312804 26 C 4.673176 10.797488 8.420459 7.290404 7.217607 27 C 6.051891 11.973057 9.437655 8.631502 8.551419 28 C 6.758137 12.188882 9.294854 9.125887 9.064682 29 C 6.313447 11.264522 8.093247 8.402058 8.370617 30 C 5.006579 10.010693 6.888921 7.019505 7.004375 31 C 8.181891 13.496684 10.540608 10.550578 10.481938 32 H 8.287624 5.793875 5.429307 5.613607 6.125595 33 H 4.976712 6.014259 5.568013 2.731047 3.430605 34 H 4.736274 2.554480 4.532870 2.450178 1.971182 35 H 8.039488 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414236 9.140203 7.660981 5.190522 5.092232 38 H 4.382367 10.826050 8.803654 7.130590 7.041771 39 H 6.736332 12.822209 10.463094 9.411839 9.314357 40 H 7.149936 11.628956 8.228966 9.037173 9.019207 41 H 4.963955 9.352672 5.950296 6.595649 6.613785 42 H 4.915892 6.231131 2.319026 3.301511 4.064145 43 H 3.897580 6.723786 3.877102 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002200 6.929590 6.025713 0.000000 10 N 15.552055 14.357199 13.523197 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787179 14.304056 13 C 3.592297 2.430270 1.440379 4.668424 12.104341 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484971 3.304203 2.947658 4.639154 12.053416 16 C 4.470652 3.855158 3.565074 5.562712 12.891939 17 C 5.183069 4.477090 4.553504 6.595231 13.669203 18 C 5.880435 4.693095 5.039288 6.837684 13.649328 19 C 5.869491 4.232944 4.611762 6.139572 12.896611 20 C 5.192120 3.494933 3.581879 5.041263 12.115031 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833800 4.842911 1.341949 8.896676 23 C 8.441603 7.955572 6.796509 2.303928 7.769450 24 C 8.857448 8.011280 6.991074 1.335947 6.853958 25 C 10.280557 9.321502 8.355861 2.435663 5.383672 26 C 11.270642 10.483974 9.437989 3.713745 4.829004 27 C 12.590901 11.707833 10.706649 4.855438 3.506360 28 C 13.002578 11.894536 11.009373 5.056437 2.591693 29 C 12.161919 10.889831 10.103831 4.214261 3.508034 30 C 10.792636 9.567364 8.752557 2.829886 4.828951 31 C 14.407081 13.246943 12.392109 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574543 13.992123 34 H 4.291799 4.220686 3.696656 5.770241 13.117497 35 H 6.712227 5.591919 6.049152 7.761969 14.317249 36 H 6.271097 4.752631 4.175315 2.554845 9.726227 37 H 9.156255 8.851449 7.640342 3.340646 7.706741 38 H 11.113744 10.541387 9.410487 4.073098 5.627620 39 H 13.385470 12.611204 11.562159 5.818471 3.488823 40 H 12.663995 11.238452 10.557997 4.853345 3.490833 41 H 10.203415 8.824250 8.115154 2.468837 5.647671 42 H 4.204826 2.496775 2.051474 4.772338 11.978531 43 H 3.976989 3.229433 2.076833 4.559674 11.819921 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344724 3.973135 3.596001 2.563682 1.398170 17 C 4.845634 4.977198 4.736251 3.832180 2.395859 18 C 5.237754 5.729100 5.113543 4.359839 2.798179 19 C 5.075361 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423971 22 C 6.825364 5.510703 3.564633 2.565756 3.608860 23 C 8.804514 7.156610 5.616307 4.720524 5.829730 24 C 9.012894 7.592362 5.670564 4.786021 5.750350 25 C 10.377929 9.017947 6.991404 6.156783 7.027241 26 C 11.482013 9.981373 8.108489 7.287300 8.231222 27 C 12.749630 11.305189 9.345259 8.548281 9.428762 28 C 13.017847 11.747967 9.605644 8.834280 9.585284 29 C 12.061895 10.948842 8.689729 7.934469 8.579961 30 C 10.717959 9.578858 7.348138 6.561051 7.249260 31 C 14.392291 13.156252 10.978671 10.229295 10.939758 32 H 1.081783 3.132121 4.452899 5.275256 4.931268 33 H 3.148258 1.080315 2.845372 3.366177 4.164456 34 H 4.495388 3.750668 3.837865 2.795669 2.181849 35 H 6.026687 6.687193 6.189189 5.445186 3.883816 36 H 5.947937 5.246376 2.895132 2.195067 2.666981 37 H 9.627930 7.871393 6.526560 5.665853 6.792147 38 H 11.451974 9.813915 8.151130 7.331648 8.366263 39 H 13.615022 12.087517 10.224978 9.434119 10.358058 40 H 12.455937 11.492472 9.144170 8.431194 8.955901 41 H 10.017086 9.040661 6.715350 5.953410 6.518800 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541182 4.669929 4.969505 4.268213 2.992808 22 C 4.481031 5.646664 6.066896 5.478809 4.284273 23 C 6.414609 7.601875 8.201537 7.777120 6.647636 24 C 6.526740 7.604438 7.972060 7.378916 6.293454 25 C 7.832306 8.819824 9.068326 8.414724 7.409749 26 C 8.944825 9.968005 10.311466 9.730013 8.716872 27 C 10.171532 11.131142 11.384040 10.758461 9.803432 28 C 10.415758 11.274368 11.356357 10.634833 9.762445 29 C 9.484567 10.279700 10.246065 9.450745 8.620335 30 C 8.159919 9.012824 9.046592 8.269319 7.368932 31 C 11.775597 12.585857 12.607005 11.865899 11.047036 32 H 5.000534 5.241935 5.486757 5.394266 5.087047 33 H 4.300709 5.449005 6.348564 6.246557 5.236244 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849474 4.837426 3.896305 2.686478 37 H 7.271921 8.465365 9.144289 8.791243 7.676329 38 H 8.983108 10.074689 10.556794 10.065827 9.009071 39 H 11.048367 12.031683 12.345759 11.764330 10.798273 40 H 9.906729 10.604599 10.430585 9.569042 8.830633 41 H 7.503162 8.288328 8.207334 7.353801 6.492458 42 H 4.066167 5.018248 5.097706 4.181059 2.926679 43 H 4.459005 5.692815 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105800 4.165189 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221626 32 H 6.597217 7.805808 9.843007 10.006240 11.351957 33 H 4.647362 5.272132 6.604459 7.213970 8.658965 34 H 3.873375 4.587909 6.222869 6.566111 7.934734 35 H 6.005538 7.060644 9.142083 8.880145 9.914657 36 H 1.085371 2.089700 4.455488 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712819 2.746668 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477272 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888624 6.088781 5.900619 7.096789 43 H 2.770974 3.487065 5.207100 5.385786 6.700974 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487689 13.739102 13.958974 12.959256 11.629397 33 H 9.508139 10.859813 11.418611 10.730032 9.361359 34 H 8.930863 10.212498 10.597654 9.780827 8.437127 35 H 11.152572 12.179062 12.099133 10.973411 9.829072 36 H 6.252523 7.325336 7.314221 6.223265 4.923504 37 H 2.884886 4.218203 5.267038 5.308205 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300932 9.451915 9.560802 8.541507 7.253608 43 H 7.710281 8.960956 9.317988 8.508396 7.182891 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837314 4.164441 0.000000 34 H 11.983924 5.223569 3.852244 0.000000 35 H 13.306117 6.127093 7.329625 4.260524 0.000000 36 H 8.631921 6.781919 5.425933 4.510729 5.821335 37 H 6.598483 10.682004 7.213106 6.970187 10.069011 38 H 4.576446 12.487367 9.237069 8.839045 11.425653 39 H 2.672267 14.623664 11.576070 11.020384 13.141225 40 H 2.674152 13.303218 11.360606 10.303519 11.100499 41 H 4.593663 10.882727 8.935294 7.895435 8.977393 42 H 10.884607 4.586778 3.829323 4.541475 6.136483 43 H 10.692825 5.131887 2.758352 4.519486 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607800 2.211025 0.000000 39 H 8.326332 4.659042 2.450595 0.000000 40 H 6.547820 6.333925 4.960889 4.306018 0.000000 41 H 4.114849 4.805125 4.303109 4.959284 2.478254 42 H 2.668561 7.062696 8.474491 10.385522 8.879450 43 H 3.314974 6.034980 7.673079 9.783385 9.040132 41 42 43 41 H 0.000000 42 H 6.513352 0.000000 43 H 6.670112 1.782829 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): 0.3167416 0.0585090 0.0553886 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 2805.6458984124 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3035. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3127 2972. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3035. Iteration 1 A^-1*A deviation from orthogonality is 4.31D-15 for 1711 224. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000236 0.000000076 0.000000213 2 9 -0.000001541 -0.000000491 0.000000724 3 9 -0.000000557 -0.000000174 -0.000000464 4 8 -0.000000554 -0.000000180 0.000000003 5 1 -0.000000532 -0.000000170 0.000000272 6 7 -0.000001643 -0.000000485 -0.000000720 7 7 -0.000001068 -0.000000434 -0.000000801 8 7 -0.000001177 -0.000000331 -0.000000685 9 7 0.000000519 0.000000134 0.000000088 10 7 0.000002539 0.000000831 0.000000504 11 6 -0.000001538 -0.000000478 -0.000000890 12 6 -0.000000872 -0.000000380 -0.000000557 13 6 -0.000000575 -0.000000201 -0.000000617 14 6 -0.000000540 -0.000000175 -0.000000168 15 6 -0.000000768 -0.000000228 -0.000000020 16 6 -0.000001054 -0.000000333 0.000000263 17 6 -0.000001290 -0.000000445 0.000000455 18 6 -0.000001309 -0.000000466 0.000000261 19 6 -0.000001001 -0.000000227 0.000000041 20 6 -0.000000855 -0.000000314 -0.000000084 21 6 -0.000000133 -0.000000058 -0.000000059 22 6 0.000000223 0.000000120 -0.000000051 23 6 0.000000640 0.000000218 0.000000328 24 6 0.000000773 0.000000277 0.000000167 25 6 0.000001193 0.000000351 0.000000300 26 6 0.000001472 0.000000488 0.000000423 27 6 0.000001837 0.000000575 0.000000450 28 6 0.000001878 0.000000634 0.000000382 29 6 0.000001574 0.000000515 0.000000241 30 6 0.000001217 0.000000422 0.000000211 31 6 0.000002263 0.000000731 0.000000434 32 1 -0.000001812 -0.000000592 -0.000000929 33 1 -0.000000967 -0.000000309 -0.000000524 34 1 -0.000001043 -0.000000335 0.000000390 35 1 -0.000001475 -0.000000460 0.000000464 36 1 -0.000000085 -0.000000048 -0.000000250 37 1 0.000000848 0.000000288 0.000000433 38 1 0.000001438 0.000000463 0.000000468 39 1 0.000002053 0.000000669 0.000000581 40 1 0.000001634 0.000000529 0.000000188 41 1 0.000000999 0.000000324 0.000000088 42 1 -0.000000546 -0.000000192 -0.000000792 43 1 -0.000000403 -0.000000135 -0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002539 RMS 0.000000794 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 0.000000025 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= -3.91D-11 DEPred=-7.58D-12 R= 5.16D+00 Trust test= 5.16D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.26349437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365014D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 -0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00001 -0.00001 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00001 -0.00001 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 -0.00000 -0.00000 3.10572 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 -0.00000 -0.00000 -1.31345 D24 2.85453 -0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00001 -0.00001 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00001 -0.00001 2.00500 D42 -1.08076 0.00000 0.00000 -0.00001 -0.00001 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00001 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0.00007 0.00007 0.05914 D82 -3.08172 0.00000 0.00000 0.00007 0.00007 -3.08165 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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=-1.107303D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200611 5.357083 7.722676 2 9 0 -0.350309 7.417695 1.470721 3 9 0 2.953038 10.149580 4.813957 4 8 0 2.730492 5.925539 5.047782 5 1 0 1.785839 5.732441 4.980414 6 7 0 5.157762 6.088605 1.631140 7 7 0 4.905921 8.150326 2.525114 8 7 0 4.746077 7.199302 3.470557 9 7 0 1.883068 7.727621 8.746274 10 7 0 -0.105845 9.147183 15.942173 11 6 0 5.151236 7.434018 1.443944 12 6 0 4.894552 5.980217 2.920189 13 6 0 4.414725 7.548943 4.827998 14 6 0 2.915042 7.316999 5.135230 15 6 0 2.014597 8.094485 4.123509 16 6 0 1.193862 7.391068 3.236673 17 6 0 0.433615 8.105376 2.323365 18 6 0 0.416655 9.500937 2.307391 19 6 0 1.256372 10.198363 3.160826 20 6 0 2.045566 9.486278 4.024501 21 6 0 2.563416 7.842091 6.471007 22 6 0 2.206530 7.121619 7.593469 23 6 0 1.769008 5.504593 9.340599 24 6 0 1.643022 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068317 26 6 0 1.069503 6.427819 12.128658 27 6 0 0.715436 6.893327 13.384793 28 6 0 0.558108 8.269102 13.595897 29 6 0 0.758831 9.171600 12.542461 30 6 0 1.112145 8.695742 11.291209 31 6 0 0.191997 8.753353 14.890251 32 1 0 5.338817 7.900867 0.486281 33 1 0 4.803938 5.067553 3.491077 34 1 0 1.168695 6.308322 3.199099 35 1 0 -0.299732 9.996188 1.651377 36 1 0 2.577569 8.920125 6.596195 37 1 0 1.618256 4.621560 9.947178 38 1 0 1.190799 5.359532 11.987109 39 1 0 0.561534 6.197751 14.202247 40 1 0 0.636645 10.236127 12.709710 41 1 0 1.268803 9.385402 10.469534 42 1 0 4.668676 8.597127 4.970104 43 1 0 4.999605 6.932000 5.514452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059763 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785493 4.951084 4.236357 0.000000 5 H 2.798738 4.440851 4.571780 0.966537 0.000000 6 N 6.810777 5.668427 5.610941 4.194243 4.765957 7 N 6.491191 5.410772 3.612419 4.005749 4.648610 8 N 5.287124 5.479068 3.704572 2.858792 3.632403 9 N 2.601546 7.616936 4.740658 4.200532 4.262852 10 N 9.340489 14.576482 11.584418 11.709464 11.636112 11 C 7.241707 5.501634 4.854209 4.595993 5.169901 12 C 5.541615 5.628132 4.973874 3.035259 3.737648 13 C 4.252729 5.830445 2.983293 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525702 3.617749 2.362372 2.463963 2.523067 16 C 5.027411 2.346010 3.632067 2.790899 2.478328 17 C 6.310938 1.347013 4.090148 4.177293 3.810411 18 C 7.048357 2.372372 3.624479 5.064292 4.818846 19 C 6.718635 3.629048 2.369366 4.898025 4.851360 20 C 5.545339 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802824 2.867425 2.393043 2.697613 22 C 1.769270 6.641771 4.177500 2.861060 2.989123 23 C 1.680986 8.371765 6.593050 4.419267 4.366167 24 C 2.560208 8.510956 6.059646 4.890890 4.877313 25 C 3.989390 9.733977 7.067453 6.350242 6.312808 26 C 4.673174 10.797562 8.420454 7.290403 7.217623 27 C 6.051889 11.973132 9.437652 8.631502 8.551434 28 C 6.758136 12.188930 9.294856 9.125887 9.064686 29 C 6.313446 11.264538 8.093254 8.402058 8.370611 30 C 5.006579 10.010702 6.888927 7.019505 7.004367 31 C 8.181889 13.496735 10.540611 10.550577 10.481942 32 H 8.287617 5.793854 5.429313 5.613606 6.125598 33 H 4.976702 6.014256 5.568020 2.731053 3.430615 34 H 4.736291 2.554481 4.532870 2.450176 1.971190 35 H 8.039508 2.585308 4.539378 6.106390 5.797554 36 H 3.755838 6.090998 2.197478 3.374687 3.660452 37 H 2.414238 9.140238 7.660979 5.190522 5.092239 38 H 4.382364 10.826147 8.803644 7.130587 7.041798 39 H 6.736330 12.822304 10.463089 9.411839 9.314379 40 H 7.149935 11.628951 8.228978 9.037173 9.019194 41 H 4.963955 9.352648 5.950307 6.595648 6.613765 42 H 4.915881 6.231128 2.319031 3.301511 4.064145 43 H 3.897561 6.723782 3.877107 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002195 6.929585 6.025706 0.000000 10 N 15.552046 14.357193 13.523187 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005695 15.516780 12 C 1.320104 2.205808 1.345778 6.787174 14.304045 13 C 3.592297 2.430270 1.440379 4.668415 12.104330 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484969 3.304200 2.947657 4.639165 12.053434 16 C 4.470643 3.855148 3.565067 5.562731 12.891970 17 C 5.183059 4.477079 4.553498 6.595254 13.669247 18 C 5.880427 4.693087 5.039283 6.837707 13.649374 19 C 5.869488 4.232941 4.611761 6.139588 12.896645 20 C 5.192122 3.494934 3.581881 5.041272 12.115051 21 C 5.764517 4.599175 3.765619 2.377565 9.926288 22 C 6.732477 5.833795 4.842905 1.341949 8.896676 23 C 8.441592 7.955562 6.796497 2.303928 7.769447 24 C 8.857439 8.011271 6.991063 1.335947 6.853958 25 C 10.280547 9.321494 8.355850 2.435663 5.383671 26 C 11.270617 10.483949 9.437960 3.713744 4.829004 27 C 12.590878 11.707811 10.706623 4.855437 3.506360 28 C 13.002569 11.894529 11.009363 5.056437 2.591693 29 C 12.161924 10.889839 10.103838 4.214264 3.508034 30 C 10.792642 9.567373 8.752565 2.829889 4.828951 31 C 14.407072 13.246937 12.392099 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955429 16.434180 33 H 2.151071 3.232179 2.132633 6.574537 13.992110 34 H 4.291786 4.220674 3.696646 5.770260 13.117527 35 H 6.712217 5.591909 6.049146 7.761996 14.317306 36 H 6.271098 4.752632 4.175317 2.554846 9.726231 37 H 9.156245 8.851439 7.640330 3.340645 7.706734 38 H 11.113705 10.541348 9.410442 4.073094 5.627621 39 H 13.385438 12.611173 11.562122 5.818470 3.488823 40 H 12.664010 11.238473 10.558015 4.853349 3.490832 41 H 10.203435 8.824276 8.115180 2.468842 5.647671 42 H 4.204827 2.496776 2.051474 4.772328 11.978519 43 H 3.976989 3.229433 2.076833 4.559659 11.819899 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769914 2.560183 1.561687 0.000000 16 C 4.344712 3.973131 3.595997 2.563681 1.398169 17 C 4.845621 4.977194 4.736247 3.832179 2.395859 18 C 5.237743 5.729097 5.113541 4.359839 2.798180 19 C 5.075357 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423975 22 C 6.825360 5.510699 3.564626 2.565755 3.608868 23 C 8.804505 7.156599 5.616293 4.720523 5.829741 24 C 9.012886 7.592352 5.670551 4.786020 5.750362 25 C 10.377921 9.017937 6.991390 6.156783 7.027256 26 C 11.481990 9.981345 8.108456 7.287296 8.231245 27 C 12.749610 11.305163 9.345229 8.548278 9.428785 28 C 13.017840 11.747956 9.605632 8.834281 9.585301 29 C 12.061903 10.948846 8.689736 7.934473 8.579970 30 C 10.717968 9.578865 7.348148 6.561055 7.249266 31 C 14.392285 13.156241 10.978659 10.229297 10.939776 32 H 1.081783 3.132121 4.452899 5.275256 4.931263 33 H 3.148258 1.080315 2.845372 3.366181 4.164459 34 H 4.495374 3.750660 3.837859 2.795668 2.181848 35 H 6.026673 6.687189 6.189187 5.445186 3.883816 36 H 5.947938 5.246379 2.895134 2.195067 2.666982 37 H 9.627921 7.871381 6.526547 5.665853 6.792159 38 H 11.451938 9.813871 8.151079 7.331639 8.366291 39 H 13.614992 12.087481 10.224937 9.434114 10.358086 40 H 12.455956 11.492487 9.144191 8.431201 8.955905 41 H 10.017108 9.040683 6.715380 5.953418 6.518796 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541188 4.669936 4.969512 4.268217 2.992810 22 C 4.481045 5.646680 6.066912 5.478820 4.284279 23 C 6.414631 7.601902 8.201563 7.777137 6.647646 24 C 6.526763 7.604466 7.972089 7.378936 6.293465 25 C 7.832333 8.819858 9.068361 8.414749 7.409763 26 C 8.944870 9.968065 10.311525 9.730053 8.716893 27 C 10.171577 11.131203 11.384100 10.758503 9.803454 28 C 10.415788 11.274408 11.356399 10.634863 9.762462 29 C 9.484579 10.279714 10.246082 9.450760 8.620345 30 C 8.159926 9.012833 9.046603 8.269328 7.368939 31 C 11.775628 12.585900 12.607050 11.865932 11.047054 32 H 5.000521 5.241918 5.486743 5.394260 5.087046 33 H 4.300709 5.449004 6.348564 6.246560 5.236248 34 H 1.083690 2.129942 3.399044 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837430 3.896308 2.686479 37 H 7.271944 8.465393 9.144316 8.791261 7.676339 38 H 8.983166 10.074767 10.556868 10.065876 9.009094 39 H 11.048423 12.031759 12.345834 11.764381 10.798299 40 H 9.906729 10.604597 10.430586 9.569047 8.830639 41 H 7.503149 8.288309 8.207318 7.353793 6.492456 42 H 4.066164 5.018245 5.097704 4.181059 2.926681 43 H 4.459002 5.692812 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726746 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105806 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621181 5.691925 4.221625 32 H 6.597216 7.805804 9.842999 10.006233 11.351950 33 H 4.647363 5.272128 6.604446 7.213959 8.658953 34 H 3.873380 4.587923 6.222892 6.566134 7.934760 35 H 6.005546 7.060662 9.142114 8.880178 9.914699 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943584 38 H 6.202786 4.841563 2.712818 2.746666 2.167436 39 H 8.153738 6.872808 5.057082 4.651609 3.403793 40 H 6.954514 6.191981 5.917818 4.623419 3.405013 41 H 4.477281 3.778332 4.072515 2.667565 2.149516 42 H 2.693494 3.888615 6.088766 5.900605 7.096775 43 H 2.770972 3.487052 5.207077 5.385764 6.700952 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487669 13.739084 13.958969 12.959264 11.629405 33 H 9.508109 10.859784 11.418598 10.730035 9.361365 34 H 8.930909 10.212544 10.597683 9.780837 8.437133 35 H 11.152644 12.179137 12.099185 10.973433 9.829085 36 H 6.252519 7.325334 7.314224 6.223273 4.923512 37 H 2.884884 4.218199 5.267032 5.308198 4.319898 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300894 9.451880 9.560789 8.541516 7.253620 43 H 7.710229 8.960908 9.317966 8.508401 7.182900 31 32 33 34 35 31 C 0.000000 32 H 15.319623 0.000000 33 H 12.837300 4.164441 0.000000 34 H 11.983954 5.223552 3.852240 0.000000 35 H 13.306172 6.127076 7.329624 4.260525 0.000000 36 H 8.631925 6.781920 5.425937 4.510732 5.821340 37 H 6.598477 10.681995 7.213094 6.970212 10.069043 38 H 4.576446 12.487333 9.237022 8.839107 11.425744 39 H 2.672267 14.623637 11.576031 11.020442 13.141318 40 H 2.674152 13.303236 11.360620 10.303516 11.100500 41 H 4.593663 10.882748 8.935315 7.895420 8.977375 42 H 10.884594 4.586778 3.829322 4.541470 6.136481 43 H 10.692803 5.131888 2.758350 4.519480 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607791 2.211027 0.000000 39 H 8.326328 4.659039 2.450596 0.000000 40 H 6.547832 6.333917 4.960889 4.306018 0.000000 41 H 4.114864 4.805118 4.303109 4.959284 2.478255 42 H 2.668563 7.062681 8.474433 10.385475 8.879476 43 H 3.314976 6.034958 7.673001 9.783321 9.040156 41 42 43 41 H 0.000000 42 H 6.513389 0.000000 43 H 6.670150 1.782829 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): 0.3167425 0.0585090 0.0553884 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 2805.6455420223 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000067 0.000039 -0.000022 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2514. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3397 2694. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2514. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1943 1816. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000202 0.000000070 0.000000172 2 9 -0.000001518 -0.000000480 0.000000721 3 9 -0.000000608 -0.000000214 -0.000000443 4 8 -0.000000498 -0.000000159 -0.000000020 5 1 -0.000000572 -0.000000180 0.000000278 6 7 -0.000001304 -0.000000495 -0.000000693 7 7 -0.000001428 -0.000000382 -0.000000846 8 7 -0.000000717 -0.000000306 -0.000000694 9 7 0.000000513 0.000000206 0.000000045 10 7 0.000002556 0.000000825 0.000000481 11 6 -0.000001538 -0.000000544 -0.000000752 12 6 -0.000001436 -0.000000358 -0.000000699 13 6 -0.000000598 -0.000000193 -0.000000645 14 6 -0.000000451 -0.000000148 -0.000000214 15 6 -0.000000798 -0.000000292 0.000000019 16 6 -0.000001009 -0.000000327 0.000000324 17 6 -0.000001284 -0.000000369 0.000000421 18 6 -0.000001265 -0.000000354 0.000000384 19 6 -0.000001102 -0.000000461 -0.000000013 20 6 -0.000000745 -0.000000203 -0.000000205 21 6 -0.000000109 -0.000000021 -0.000000227 22 6 0.000000151 -0.000000009 0.000000132 23 6 0.000000721 0.000000230 0.000000265 24 6 0.000000810 0.000000238 0.000000265 25 6 0.000001140 0.000000418 0.000000246 26 6 0.000001456 0.000000471 0.000000396 27 6 0.000001798 0.000000602 0.000000494 28 6 0.000001892 0.000000582 0.000000388 29 6 0.000001611 0.000000529 0.000000252 30 6 0.000001261 0.000000370 0.000000172 31 6 0.000002223 0.000000745 0.000000494 32 1 -0.000001798 -0.000000599 -0.000000912 33 1 -0.000000974 -0.000000333 -0.000000500 34 1 -0.000001054 -0.000000332 0.000000404 35 1 -0.000001464 -0.000000482 0.000000487 36 1 -0.000000082 -0.000000007 -0.000000222 37 1 0.000000840 0.000000268 0.000000410 38 1 0.000001399 0.000000468 0.000000488 39 1 0.000002038 0.000000669 0.000000576 40 1 0.000001647 0.000000540 0.000000193 41 1 0.000001017 0.000000330 0.000000091 42 1 -0.000000538 -0.000000176 -0.000000801 43 1 -0.000000385 -0.000000138 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002556 RMS 0.000000794 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 0.000000030 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 DE= 5.46D-11 DEPred=-1.11D-11 R=-4.93D+00 Trust test=-4.93D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.84208586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45202 0.54798 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 -0.00000 0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 0.00000 3.17660 R3 2.54549 -0.00000 -0.00000 0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 -0.00000 0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 -0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 -0.00000 0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 -0.00000 0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 -0.00000 0.00000 2.52457 R15 2.19595 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 -0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 -0.00000 0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 -0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 -0.00000 0.00000 2.95116 R22 2.79249 -0.00000 -0.00000 0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 -0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 -0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 -0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 -0.00000 0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 -0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 -0.00000 0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 0.00000 -0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04870 0.00000 -0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 -0.00000 0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 -0.00000 0.00000 1.91617 A6 2.11302 -0.00000 -0.00000 0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 -0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 -0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 -0.00000 0.00000 2.01033 A10 2.15148 -0.00000 -0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 -0.00000 0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 -0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 -0.00000 0.00000 2.21693 A14 2.14113 -0.00000 -0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 -0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 -0.00000 0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 -0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 -0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 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0.00000 0.07048 D59 3.13790 -0.00000 -0.00000 0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 -0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 -0.00000 0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 -0.00000 -0.00000 -0.00000 -3.13903 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 -0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 -0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 -0.00000 0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 -0.00000 0.00000 3.06273 D70 -0.04073 -0.00000 -0.00000 -0.00000 -0.00000 -0.04073 D71 0.08283 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 0.00000 0.00000 0.00000 0.00000 -3.11797 D73 -3.06589 -0.00000 0.00000 -0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 -0.00000 0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 -0.00000 -0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09275 -0.00000 -0.00004 0.00000 -0.00004 -3.09279 D80 0.04965 -0.00000 -0.00004 0.00000 -0.00004 0.04961 D81 0.05914 -0.00000 -0.00004 0.00000 -0.00004 0.05910 D82 -3.08165 -0.00000 -0.00004 0.00000 -0.00004 -3.08169 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 -0.00000 0.00000 -0.00000 0.00725 D85 0.00218 0.00000 -0.00000 0.00000 -0.00000 0.00218 D86 -3.13514 -0.00000 -0.00000 -0.00000 -0.00000 -3.13515 D87 3.13886 0.00000 -0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13671 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 -0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 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=-1.138334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200628 5.357082 7.722678 2 9 0 -0.350324 7.417677 1.470744 3 9 0 2.953035 10.149579 4.813954 4 8 0 2.730510 5.925538 5.047784 5 1 0 1.785859 5.732434 4.980417 6 7 0 5.157763 6.088615 1.631131 7 7 0 4.905916 8.150336 2.525105 8 7 0 4.746080 7.199311 3.470549 9 7 0 1.883077 7.727620 8.746274 10 7 0 -0.105861 9.147189 15.942164 11 6 0 5.151230 7.434028 1.443935 12 6 0 4.894558 5.980226 2.920181 13 6 0 4.414733 7.548951 4.827992 14 6 0 2.915053 7.316999 5.135231 15 6 0 2.014598 8.094480 4.123514 16 6 0 1.193860 7.391058 3.236686 17 6 0 0.433603 8.105361 2.323382 18 6 0 0.416637 9.500923 2.307407 19 6 0 1.256357 10.198353 3.160835 20 6 0 2.045561 9.486273 4.024505 21 6 0 2.563428 7.842090 6.471008 22 6 0 2.206543 7.121618 7.593470 23 6 0 1.769019 5.504592 9.340600 24 6 0 1.643029 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069456 6.427817 12.128646 27 6 0 0.715386 6.893326 13.384779 28 6 0 0.558100 8.269105 13.595892 29 6 0 0.758870 9.171605 12.542466 30 6 0 1.112187 8.695745 11.291215 31 6 0 0.191984 8.753358 14.890243 32 1 0 5.338806 7.900878 0.486271 33 1 0 4.803950 5.067562 3.491070 34 1 0 1.168696 6.308312 3.199113 35 1 0 -0.299758 9.996169 1.651398 36 1 0 2.577579 8.920124 6.596196 37 1 0 1.618271 4.621558 9.947180 38 1 0 1.190716 5.359527 11.987090 39 1 0 0.561446 6.197749 14.202224 40 1 0 0.636717 10.236135 12.709721 41 1 0 1.268882 9.385407 10.469549 42 1 0 4.668679 8.597137 4.970095 43 1 0 4.999620 6.932012 5.514443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059751 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440847 4.571781 0.966537 0.000000 6 N 6.810781 5.668435 5.610937 4.194242 4.765954 7 N 6.491195 5.410779 3.612415 4.005749 4.648608 8 N 5.287130 5.479073 3.704569 2.858792 3.632401 9 N 2.601545 7.616921 4.740659 4.200533 4.262851 10 N 9.340490 14.576453 11.584416 11.709464 11.636110 11 C 7.241711 5.501644 4.854205 4.595993 5.169898 12 C 5.541620 5.628136 4.973871 3.035257 3.737644 13 C 4.252736 5.830447 2.983291 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525697 3.617749 2.362372 2.463963 2.523066 16 C 5.027402 2.346010 3.632067 2.790900 2.478325 17 C 6.310928 1.347013 4.090148 4.177293 3.810409 18 C 7.048348 2.372372 3.624479 5.064292 4.818844 19 C 6.718629 3.629048 2.369366 4.898026 4.851359 20 C 5.545336 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802820 2.867426 2.393043 2.697614 22 C 1.769270 6.641761 4.177501 2.861060 2.989122 23 C 1.680987 8.371747 6.593051 4.419268 4.366164 24 C 2.560208 8.510937 6.059647 4.890891 4.877311 25 C 3.989390 9.733955 7.067453 6.350243 6.312806 26 C 4.673176 10.797521 8.420457 7.290403 7.217614 27 C 6.051890 11.973091 9.437654 8.631502 8.551426 28 C 6.758137 12.188903 9.294855 9.125887 9.064684 29 C 6.313447 11.264529 8.093250 8.402058 8.370614 30 C 5.006579 10.010697 6.888924 7.019505 7.004371 31 C 8.181890 13.496707 10.540609 10.550577 10.481940 32 H 8.287621 5.793865 5.429310 5.613607 6.125597 33 H 4.976708 6.014258 5.568016 2.731050 3.430610 34 H 4.736282 2.554481 4.532870 2.450177 1.971185 35 H 8.039497 2.585308 4.539378 6.106391 5.797552 36 H 3.755838 6.090995 2.197480 3.374687 3.660454 37 H 2.414237 9.140219 7.660980 5.190522 5.092235 38 H 4.382366 10.826094 8.803650 7.130589 7.041783 39 H 6.736331 12.822252 10.463092 9.411839 9.314367 40 H 7.149936 11.628954 8.228971 9.037173 9.019201 41 H 4.963955 9.352661 5.950301 6.595649 6.613776 42 H 4.915887 6.231130 2.319028 3.301511 4.064145 43 H 3.897572 6.723784 3.877104 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929588 6.025710 0.000000 10 N 15.552051 14.357196 13.523193 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516784 12 C 1.320105 2.205808 1.345778 6.787177 14.304051 13 C 3.592297 2.430270 1.440379 4.668420 12.104336 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639159 12.053424 16 C 4.470648 3.855153 3.565071 5.562721 12.891953 17 C 5.183065 4.477085 4.553501 6.595241 13.669223 18 C 5.880431 4.693091 5.039285 6.837694 13.649349 19 C 5.869490 4.232943 4.611761 6.139579 12.896626 20 C 5.192121 3.494933 3.581880 5.041267 12.115040 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732480 5.833798 4.842909 1.341949 8.896676 23 C 8.441598 7.955567 6.796504 2.303928 7.769449 24 C 8.857444 8.011276 6.991069 1.335947 6.853958 25 C 10.280552 9.321499 8.355856 2.435663 5.383672 26 C 11.270631 10.483963 9.437976 3.713744 4.829004 27 C 12.590890 11.707823 10.706637 4.855437 3.506360 28 C 13.002574 11.894533 11.009368 5.056437 2.591693 29 C 12.161921 10.889835 10.103834 4.214262 3.508034 30 C 10.792638 9.567368 8.752560 2.829887 4.828951 31 C 14.407077 13.246940 12.392105 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574540 13.992117 34 H 4.291793 4.220681 3.696652 5.770249 13.117511 35 H 6.712222 5.591914 6.049150 7.761981 14.317275 36 H 6.271097 4.752632 4.175316 2.554845 9.726229 37 H 9.156251 8.851444 7.640336 3.340646 7.706738 38 H 11.113726 10.541369 9.410466 4.073096 5.627621 39 H 13.385456 12.611190 11.562142 5.818471 3.488823 40 H 12.664002 11.238462 10.558005 4.853347 3.490832 41 H 10.203424 8.824262 8.115166 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772334 11.978526 43 H 3.976989 3.229433 2.076833 4.559667 11.819911 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177895 3.769913 2.560183 1.561687 0.000000 16 C 4.344719 3.973133 3.595999 2.563681 1.398170 17 C 4.845628 4.977196 4.736249 3.832180 2.395859 18 C 5.237749 5.729099 5.113542 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825362 5.510701 3.564630 2.565755 3.608863 23 C 8.804510 7.156605 5.616301 4.720523 5.829735 24 C 9.012891 7.592358 5.670558 4.786020 5.750356 25 C 10.377926 9.017943 6.991398 6.156783 7.027248 26 C 11.482002 9.981360 8.108474 7.287298 8.231232 27 C 12.749621 11.305178 9.345246 8.548279 9.428772 28 C 13.017843 11.747962 9.605639 8.834281 9.585291 29 C 12.061899 10.948844 8.689732 7.934471 8.579965 30 C 10.717963 9.578861 7.348143 6.561053 7.249262 31 C 14.392288 13.156247 10.978666 10.229296 10.939767 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495382 3.750665 3.837862 2.795669 2.181849 35 H 6.026681 6.687191 6.189188 5.445186 3.883816 36 H 5.947937 5.246377 2.895133 2.195067 2.666982 37 H 9.627926 7.871387 6.526554 5.665853 6.792153 38 H 11.451958 9.813895 8.151107 7.331644 8.366275 39 H 13.615008 12.087501 10.224959 9.434117 10.358071 40 H 12.455946 11.492479 9.144179 8.431197 8.955903 41 H 10.017096 9.040671 6.715363 5.953414 6.518799 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541185 4.669932 4.969508 4.268215 2.992809 22 C 4.481037 5.646671 6.066903 5.478814 4.284276 23 C 6.414619 7.601887 8.201549 7.777127 6.647641 24 C 6.526751 7.604451 7.972073 7.378925 6.293459 25 C 7.832318 8.819839 9.068342 8.414735 7.409755 26 C 8.944845 9.968032 10.311492 9.730031 8.716882 27 C 10.171552 11.131170 11.384067 10.758480 9.803442 28 C 10.415772 11.274386 11.356376 10.634847 9.762452 29 C 9.484572 10.279706 10.246073 9.450752 8.620340 30 C 8.159922 9.012828 9.046597 8.269323 7.368935 31 C 11.775611 12.585876 12.607025 11.865914 11.047044 32 H 5.000528 5.241927 5.486751 5.394263 5.087047 33 H 4.300709 5.449004 6.348564 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941958 4.849475 4.837428 3.896307 2.686478 37 H 7.271931 8.465377 9.144301 8.791251 7.676334 38 H 8.983134 10.074724 10.556828 10.065849 9.009081 39 H 11.048392 12.031717 12.345793 11.764353 10.798285 40 H 9.906729 10.604598 10.430586 9.569045 8.830635 41 H 7.503157 8.288319 8.207327 7.353797 6.492457 42 H 4.066165 5.018246 5.097705 4.181059 2.926679 43 H 4.459004 5.692814 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165190 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805806 9.843003 10.006237 11.351954 33 H 4.647362 5.272130 6.604453 7.213965 8.658959 34 H 3.873377 4.587916 6.222879 6.566121 7.934746 35 H 6.005542 7.060652 9.142097 8.880160 9.914676 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202790 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872809 5.057083 4.651610 3.403793 40 H 6.954510 6.191979 5.917820 4.623419 3.405013 41 H 4.477276 3.778330 4.072516 2.667565 2.149516 42 H 2.693496 3.888620 6.088774 5.900613 7.096783 43 H 2.770973 3.487059 5.207090 5.385776 6.700964 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487680 13.739094 13.958972 12.959260 11.629400 33 H 9.508125 10.859800 11.418605 10.730033 9.361362 34 H 8.930884 10.212519 10.597667 9.780831 8.437130 35 H 11.152605 12.179096 12.099157 10.973421 9.829078 36 H 6.252521 7.325335 7.314223 6.223269 4.923507 37 H 2.884885 4.218201 5.267035 5.308202 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300915 9.451899 9.560796 8.541511 7.253614 43 H 7.710257 8.960934 9.317978 8.508398 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837308 4.164441 0.000000 34 H 11.983937 5.223561 3.852242 0.000000 35 H 13.306142 6.127085 7.329625 4.260525 0.000000 36 H 8.631923 6.781919 5.425935 4.510730 5.821338 37 H 6.598480 10.682000 7.213101 6.970198 10.069025 38 H 4.576446 12.487352 9.237048 8.839073 11.425694 39 H 2.672267 14.623652 11.576052 11.020410 13.141267 40 H 2.674152 13.303226 11.360612 10.303518 11.100499 41 H 4.593663 10.882736 8.935304 7.895428 8.977385 42 H 10.884601 4.586778 3.829323 4.541473 6.136482 43 H 10.692815 5.131888 2.758351 4.519484 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607796 2.211025 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547826 6.333921 4.960889 4.306018 0.000000 41 H 4.114855 4.805122 4.303109 4.959284 2.478255 42 H 2.668562 7.062689 8.474465 10.385501 8.879462 43 H 3.314975 6.034970 7.673044 9.783357 9.040143 41 42 43 41 H 0.000000 42 H 6.513369 0.000000 43 H 6.670129 1.782829 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): 0.3167420 0.0585090 0.0553885 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 2805.6457371534 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2616 2483. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3219 1008. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 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 0.000000221 0.000000072 0.000000190 2 9 -0.000001530 -0.000000486 0.000000722 3 9 -0.000000596 -0.000000203 -0.000000465 4 8 -0.000000534 -0.000000178 -0.000000010 5 1 -0.000000541 -0.000000170 0.000000276 6 7 -0.000001490 -0.000000502 -0.000000699 7 7 -0.000001231 -0.000000401 -0.000000825 8 7 -0.000000968 -0.000000331 -0.000000695 9 7 0.000000519 0.000000159 0.000000066 10 7 0.000002544 0.000000833 0.000000509 11 6 -0.000001538 -0.000000496 -0.000000825 12 6 -0.000001130 -0.000000375 -0.000000619 13 6 -0.000000580 -0.000000195 -0.000000624 14 6 -0.000000510 -0.000000174 -0.000000170 15 6 -0.000000784 -0.000000233 -0.000000013 16 6 -0.000001036 -0.000000325 0.000000287 17 6 -0.000001292 -0.000000424 0.000000442 18 6 -0.000001298 -0.000000434 0.000000305 19 6 -0.000001028 -0.000000309 0.000000036 20 6 -0.000000787 -0.000000270 -0.000000126 21 6 -0.000000125 -0.000000042 -0.000000121 22 6 0.000000198 0.000000080 0.000000010 23 6 0.000000675 0.000000226 0.000000306 24 6 0.000000790 0.000000261 0.000000213 25 6 0.000001170 0.000000373 0.000000276 26 6 0.000001468 0.000000479 0.000000418 27 6 0.000001823 0.000000612 0.000000473 28 6 0.000001880 0.000000625 0.000000396 29 6 0.000001580 0.000000504 0.000000268 30 6 0.000001227 0.000000409 0.000000205 31 6 0.000002260 0.000000716 0.000000405 32 1 -0.000001805 -0.000000594 -0.000000924 33 1 -0.000000970 -0.000000316 -0.000000516 34 1 -0.000001047 -0.000000337 0.000000396 35 1 -0.000001473 -0.000000465 0.000000468 36 1 -0.000000084 -0.000000037 -0.000000239 37 1 0.000000845 0.000000278 0.000000423 38 1 0.000001425 0.000000466 0.000000477 39 1 0.000002052 0.000000669 0.000000576 40 1 0.000001638 0.000000526 0.000000184 41 1 0.000001004 0.000000327 0.000000084 42 1 -0.000000542 -0.000000185 -0.000000798 43 1 -0.000000397 -0.000000134 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002544 RMS 0.000000792 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 0.000000008 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= -6.32D-11 DEPred=-1.14D-11 R= 5.55D+00 Trust test= 5.55D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.46171591D-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= 8.86365011D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 -0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 -0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 -0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 -0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08145 -0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 -0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 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0.00000 -3.13903 D63 -3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06273 -0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00000 -0.00000 0.08284 D72 -3.11797 -0.00000 0.00000 -0.00000 -0.00000 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00000 -0.00000 0.01649 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09279 0.00000 0.00000 0.00003 0.00003 -3.09275 D80 0.04961 0.00000 0.00000 0.00003 0.00003 0.04964 D81 0.05910 0.00000 0.00000 0.00003 0.00003 0.05913 D82 -3.08169 0.00000 0.00000 0.00003 0.00003 -3.08166 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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=-1.948924D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200615 5.357083 7.722676 2 9 0 -0.350313 7.417691 1.470726 3 9 0 2.953037 10.149580 4.813956 4 8 0 2.730496 5.925539 5.047782 5 1 0 1.785844 5.732440 4.980414 6 7 0 5.157762 6.088606 1.631138 7 7 0 4.905920 8.150328 2.525112 8 7 0 4.746077 7.199304 3.470555 9 7 0 1.883070 7.727621 8.746274 10 7 0 -0.105849 9.147185 15.942171 11 6 0 5.151235 7.434019 1.443942 12 6 0 4.894553 5.980218 2.920188 13 6 0 4.414727 7.548945 4.827997 14 6 0 2.915044 7.316999 5.135230 15 6 0 2.014597 8.094484 4.123510 16 6 0 1.193862 7.391066 3.236676 17 6 0 0.433613 8.105373 2.323369 18 6 0 0.416651 9.500934 2.307395 19 6 0 1.256369 10.198361 3.160828 20 6 0 2.045565 9.486277 4.024502 21 6 0 2.563418 7.842091 6.471007 22 6 0 2.206533 7.121619 7.593469 23 6 0 1.769011 5.504593 9.340599 24 6 0 1.643024 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068316 26 6 0 1.069493 6.427819 12.128655 27 6 0 0.715425 6.893327 13.384790 28 6 0 0.558106 8.269103 13.595896 29 6 0 0.758839 9.171601 12.542462 30 6 0 1.112154 8.695742 11.291210 31 6 0 0.191994 8.753354 14.890249 32 1 0 5.338816 7.900868 0.486278 33 1 0 4.803939 5.067554 3.491076 34 1 0 1.168695 6.308320 3.199102 35 1 0 -0.299738 9.996184 1.651382 36 1 0 2.577571 8.920125 6.596196 37 1 0 1.618260 4.621560 9.947178 38 1 0 1.190781 5.359531 11.987105 39 1 0 0.561515 6.197751 14.202242 40 1 0 0.636660 10.236129 12.709712 41 1 0 1.268820 9.385403 10.469537 42 1 0 4.668676 8.597130 4.970101 43 1 0 4.999609 6.932003 5.514450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059760 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785493 4.951084 4.236357 0.000000 5 H 2.798737 4.440850 4.571780 0.966537 0.000000 6 N 6.810777 5.668429 5.610940 4.194242 4.765956 7 N 6.491192 5.410773 3.612419 4.005749 4.648609 8 N 5.287125 5.479069 3.704572 2.858792 3.632402 9 N 2.601546 7.616932 4.740658 4.200532 4.262851 10 N 9.340489 14.576475 11.584418 11.709464 11.636111 11 C 7.241707 5.501637 4.854209 4.595993 5.169900 12 C 5.541615 5.628133 4.973874 3.035258 3.737646 13 C 4.252731 5.830445 2.983293 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525701 3.617749 2.362372 2.463963 2.523067 16 C 5.027409 2.346010 3.632066 2.790900 2.478328 17 C 6.310936 1.347013 4.090148 4.177293 3.810411 18 C 7.048355 2.372372 3.624479 5.064292 4.818846 19 C 6.718633 3.629048 2.369366 4.898025 4.851360 20 C 5.545339 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802823 2.867425 2.393043 2.697613 22 C 1.769270 6.641769 4.177500 2.861060 2.989122 23 C 1.680986 8.371761 6.593051 4.419267 4.366166 24 C 2.560208 8.510952 6.059647 4.890890 4.877312 25 C 3.989390 9.733972 7.067453 6.350242 6.312807 26 C 4.673175 10.797553 8.420455 7.290403 7.217621 27 C 6.051890 11.973123 9.437652 8.631502 8.551432 28 C 6.758136 12.188923 9.294856 9.125887 9.064685 29 C 6.313446 11.264535 8.093253 8.402058 8.370611 30 C 5.006579 10.010700 6.888927 7.019505 7.004367 31 C 8.181890 13.496728 10.540611 10.550577 10.481942 32 H 8.287618 5.793857 5.429313 5.613606 6.125598 33 H 4.976702 6.014256 5.568019 2.731051 3.430612 34 H 4.736289 2.554481 4.532870 2.450176 1.971189 35 H 8.039505 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197478 3.374687 3.660453 37 H 2.414237 9.140234 7.660980 5.190522 5.092238 38 H 4.382365 10.826136 8.803646 7.130588 7.041795 39 H 6.736330 12.822292 10.463089 9.411839 9.314376 40 H 7.149935 11.628951 8.228976 9.037173 9.019195 41 H 4.963955 9.352650 5.950306 6.595648 6.613767 42 H 4.915883 6.231127 2.319030 3.301511 4.064145 43 H 3.897564 6.723783 3.877106 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929586 6.025707 0.000000 10 N 15.552047 14.357194 13.523188 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516781 12 C 1.320104 2.205808 1.345778 6.787174 14.304046 13 C 3.592297 2.430270 1.440379 4.668416 12.104331 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484969 3.304201 2.947657 4.639163 12.053431 16 C 4.470644 3.855149 3.565068 5.562729 12.891966 17 C 5.183061 4.477081 4.553498 6.595251 13.669241 18 C 5.880429 4.693088 5.039283 6.837704 13.649368 19 C 5.869489 4.232942 4.611761 6.139586 12.896640 20 C 5.192122 3.494934 3.581881 5.041271 12.115048 21 C 5.764517 4.599176 3.765619 2.377565 9.926288 22 C 6.732478 5.833796 4.842906 1.341949 8.896676 23 C 8.441593 7.955563 6.796498 2.303928 7.769448 24 C 8.857440 8.011272 6.991065 1.335947 6.853958 25 C 10.280548 9.321495 8.355851 2.435663 5.383671 26 C 11.270620 10.483952 9.437964 3.713744 4.829004 27 C 12.590880 11.707814 10.706626 4.855437 3.506360 28 C 13.002570 11.894530 11.009364 5.056437 2.591693 29 C 12.161923 10.889839 10.103837 4.214263 3.508034 30 C 10.792641 9.567373 8.752564 2.829888 4.828951 31 C 14.407073 13.246938 12.392101 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955430 16.434180 33 H 2.151071 3.232179 2.132633 6.574537 13.992111 34 H 4.291787 4.220676 3.696647 5.770257 13.117523 35 H 6.712219 5.591911 6.049147 7.761993 14.317299 36 H 6.271098 4.752633 4.175317 2.554846 9.726230 37 H 9.156245 8.851440 7.640331 3.340646 7.706735 38 H 11.113709 10.541353 9.410447 4.073094 5.627621 39 H 13.385442 12.611177 11.562127 5.818470 3.488823 40 H 12.664008 11.238471 10.558013 4.853348 3.490832 41 H 10.203432 8.824273 8.115177 2.468841 5.647671 42 H 4.204827 2.496776 2.051474 4.772330 11.978521 43 H 3.976989 3.229433 2.076833 4.559661 11.819902 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560183 1.561687 0.000000 16 C 4.344714 3.973131 3.595997 2.563681 1.398169 17 C 4.845623 4.977194 4.736247 3.832179 2.395859 18 C 5.237745 5.729098 5.113541 4.359839 2.798180 19 C 5.075359 5.575573 4.446805 3.866744 2.434741 20 C 4.529485 4.650665 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825360 5.510699 3.564627 2.565755 3.608867 23 C 8.804505 7.156599 5.616295 4.720523 5.829740 24 C 9.012887 7.592353 5.670552 4.786020 5.750361 25 C 10.377922 9.017937 6.991392 6.156783 7.027254 26 C 11.481993 9.981348 8.108460 7.287297 8.231242 27 C 12.749612 11.305166 9.345233 8.548278 9.428782 28 C 13.017841 11.747957 9.605634 8.834281 9.585298 29 C 12.061902 10.948845 8.689735 7.934472 8.579968 30 C 10.717967 9.578864 7.348147 6.561054 7.249265 31 C 14.392286 13.156242 10.978661 10.229297 10.939774 32 H 1.081783 3.132121 4.452899 5.275256 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164458 34 H 4.495376 3.750661 3.837860 2.795668 2.181848 35 H 6.026676 6.687189 6.189187 5.445186 3.883816 36 H 5.947938 5.246378 2.895134 2.195067 2.666982 37 H 9.627921 7.871382 6.526548 5.665853 6.792157 38 H 11.451942 9.813876 8.151085 7.331640 8.366287 39 H 13.614996 12.087485 10.224942 9.434115 10.358083 40 H 12.455954 11.492485 9.144188 8.431200 8.955904 41 H 10.017106 9.040680 6.715376 5.953417 6.518796 42 H 3.744261 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541187 4.669935 4.969511 4.268217 2.992810 22 C 4.481043 5.646678 6.066910 5.478819 4.284279 23 C 6.414628 7.601899 8.201560 7.777135 6.647645 24 C 6.526760 7.604463 7.972085 7.378933 6.293464 25 C 7.832329 8.819853 9.068356 8.414746 7.409761 26 C 8.944865 9.968057 10.311517 9.730048 8.716891 27 C 10.171571 11.131195 11.384093 10.758498 9.803451 28 C 10.415784 11.274403 11.356393 10.634860 9.762460 29 C 9.484577 10.279712 10.246080 9.450758 8.620344 30 C 8.159925 9.012831 9.046601 8.269327 7.368938 31 C 11.775624 12.585894 12.607044 11.865928 11.047052 32 H 5.000523 5.241922 5.486746 5.394262 5.087047 33 H 4.300708 5.449003 6.348564 6.246559 5.236247 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837430 3.896308 2.686479 37 H 7.271941 8.465389 9.144313 8.791259 7.676338 38 H 8.983159 10.074758 10.556860 10.065870 9.009092 39 H 11.048416 12.031750 12.345825 11.764375 10.798296 40 H 9.906728 10.604597 10.430585 9.569046 8.830638 41 H 7.503150 8.288311 8.207320 7.353793 6.492456 42 H 4.066164 5.018245 5.097704 4.181059 2.926680 43 H 4.459002 5.692812 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020046 4.726747 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165191 3.797338 2.477014 1.401699 31 C 8.794184 7.743638 6.621182 5.691925 4.221625 32 H 6.597217 7.805804 9.842999 10.006234 11.351951 33 H 4.647362 5.272127 6.604446 7.213960 8.658953 34 H 3.873380 4.587921 6.222889 6.566131 7.934757 35 H 6.005545 7.060660 9.142110 8.880174 9.914694 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943585 38 H 6.202787 4.841564 2.712819 2.746666 2.167436 39 H 8.153739 6.872809 5.057083 4.651609 3.403793 40 H 6.954513 6.191980 5.917818 4.623419 3.405013 41 H 4.477280 3.778331 4.072515 2.667565 2.149516 42 H 2.693495 3.888617 6.088768 5.900607 7.096777 43 H 2.770972 3.487054 5.207079 5.385766 6.700955 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487671 13.739086 13.958970 12.959264 11.629404 33 H 9.508111 10.859787 11.418598 10.730034 9.361363 34 H 8.930904 10.212538 10.597679 9.780835 8.437132 35 H 11.152636 12.179128 12.099178 10.973429 9.829083 36 H 6.252519 7.325334 7.314224 6.223272 4.923511 37 H 2.884884 4.218200 5.267033 5.308199 4.319899 38 H 1.084429 2.128853 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300899 9.451885 9.560791 8.541516 7.253620 43 H 7.710235 8.960914 9.317969 8.508400 7.182899 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837301 4.164441 0.000000 34 H 11.983950 5.223555 3.852239 0.000000 35 H 13.306165 6.127079 7.329624 4.260525 0.000000 36 H 8.631924 6.781920 5.425936 4.510731 5.821340 37 H 6.598478 10.681996 7.213094 6.970208 10.069039 38 H 4.576446 12.487338 9.237027 8.839100 11.425733 39 H 2.672267 14.623641 11.576035 11.020435 13.141307 40 H 2.674152 13.303234 11.360617 10.303516 11.100499 41 H 4.593663 10.882746 8.935312 7.895422 8.977376 42 H 10.884596 4.586778 3.829323 4.541470 6.136480 43 H 10.692805 5.131888 2.758350 4.519481 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607792 2.211027 0.000000 39 H 8.326328 4.659040 2.450596 0.000000 40 H 6.547831 6.333918 4.960889 4.306018 0.000000 41 H 4.114862 4.805119 4.303109 4.959284 2.478255 42 H 2.668563 7.062684 8.474441 10.385481 8.879474 43 H 3.314976 6.034961 7.673011 9.783329 9.040153 41 42 43 41 H 0.000000 42 H 6.513385 0.000000 43 H 6.670145 1.782829 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): 0.3167424 0.0585090 0.0553885 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 2805.6456048211 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 993. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 993. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2770 82. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000212 0.000000075 0.000000194 2 9 -0.000001529 -0.000000486 0.000000722 3 9 -0.000000582 -0.000000195 -0.000000444 4 8 -0.000000518 -0.000000161 -0.000000010 5 1 -0.000000562 -0.000000182 0.000000276 6 7 -0.000001419 -0.000000484 -0.000000716 7 7 -0.000001306 -0.000000412 -0.000000827 8 7 -0.000000874 -0.000000307 -0.000000683 9 7 0.000000517 0.000000191 0.000000052 10 7 0.000002550 0.000000826 0.000000487 11 6 -0.000001535 -0.000000530 -0.000000802 12 6 -0.000001245 -0.000000355 -0.000000650 13 6 -0.000000593 -0.000000199 -0.000000638 14 6 -0.000000475 -0.000000144 -0.000000209 15 6 -0.000000788 -0.000000290 0.000000010 16 6 -0.000001019 -0.000000332 0.000000310 17 6 -0.000001282 -0.000000383 0.000000429 18 6 -0.000001275 -0.000000383 0.000000348 19 6 -0.000001082 -0.000000387 -0.000000009 20 6 -0.000000788 -0.000000241 -0.000000167 21 6 -0.000000114 -0.000000032 -0.000000178 22 6 0.000000172 0.000000020 0.000000086 23 6 0.000000694 0.000000223 0.000000276 24 6 0.000000792 0.000000245 0.000000233 25 6 0.000001161 0.000000400 0.000000263 26 6 0.000001460 0.000000472 0.000000407 27 6 0.000001806 0.000000595 0.000000482 28 6 0.000001885 0.000000598 0.000000398 29 6 0.000001602 0.000000524 0.000000249 30 6 0.000001250 0.000000392 0.000000180 31 6 0.000002238 0.000000740 0.000000472 32 1 -0.000001804 -0.000000598 -0.000000917 33 1 -0.000000971 -0.000000328 -0.000000506 34 1 -0.000001051 -0.000000330 0.000000399 35 1 -0.000001465 -0.000000477 0.000000484 36 1 -0.000000084 -0.000000017 -0.000000231 37 1 0.000000845 0.000000273 0.000000420 38 1 0.000001409 0.000000463 0.000000479 39 1 0.000002042 0.000000668 0.000000573 40 1 0.000001645 0.000000539 0.000000190 41 1 0.000001013 0.000000327 0.000000092 42 1 -0.000000540 -0.000000182 -0.000000797 43 1 -0.000000390 -0.000000137 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002550 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000014 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= 3.09D-11 DEPred=-1.95D-12 R=-1.59D+01 Trust test=-1.59D+01 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-4.53588612D-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= 8.86365008D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 -0.00000 -0.00000 1.84575 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 -0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 -0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 -0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86444 0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00000 0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00000 0.00000 -2.17957 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10033 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0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09275 -0.00000 0.00000 -0.00005 -0.00005 -3.09280 D80 0.04964 -0.00000 0.00000 -0.00005 -0.00005 0.04959 D81 0.05913 -0.00000 0.00000 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0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.125350D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200636 5.357081 7.722680 2 9 0 -0.350332 7.417668 1.470756 3 9 0 2.953034 10.149579 4.813952 4 8 0 2.730520 5.925537 5.047785 5 1 0 1.785869 5.732431 4.980419 6 7 0 5.157764 6.088620 1.631127 7 7 0 4.905913 8.150340 2.525101 8 7 0 4.746082 7.199316 3.470545 9 7 0 1.883081 7.727619 8.746275 10 7 0 -0.105869 9.147192 15.942160 11 6 0 5.151227 7.434033 1.443930 12 6 0 4.894560 5.980231 2.920177 13 6 0 4.414737 7.548955 4.827989 14 6 0 2.915058 7.316999 5.135231 15 6 0 2.014599 8.094477 4.123517 16 6 0 1.193859 7.391054 3.236692 17 6 0 0.433598 8.105355 2.323390 18 6 0 0.416628 9.500916 2.307415 19 6 0 1.256350 10.198348 3.160840 20 6 0 2.045558 9.486270 4.024507 21 6 0 2.563434 7.842089 6.471009 22 6 0 2.206549 7.121617 7.593471 23 6 0 1.769025 5.504591 9.340601 24 6 0 1.643032 6.851166 9.725541 25 6 0 1.270526 7.320971 11.068314 26 6 0 1.069434 6.427816 12.128640 27 6 0 0.715361 6.893326 13.384772 28 6 0 0.558096 8.269107 13.595889 29 6 0 0.758888 9.171608 12.542469 30 6 0 1.112208 8.695747 11.291219 31 6 0 0.191978 8.753360 14.890240 32 1 0 5.338801 7.900883 0.486266 33 1 0 4.803955 5.067567 3.491067 34 1 0 1.168697 6.308307 3.199120 35 1 0 -0.299771 9.996161 1.651409 36 1 0 2.577584 8.920123 6.596197 37 1 0 1.618278 4.621557 9.947180 38 1 0 1.190677 5.359525 11.987080 39 1 0 0.561404 6.197748 14.202214 40 1 0 0.636751 10.236139 12.709727 41 1 0 1.268919 9.385409 10.469556 42 1 0 4.668680 8.597142 4.970091 43 1 0 4.999627 6.932018 5.514439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059745 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785494 4.951085 4.236357 0.000000 5 H 2.798734 4.440846 4.571781 0.966537 0.000000 6 N 6.810783 5.668439 5.610936 4.194242 4.765953 7 N 6.491198 5.410782 3.612414 4.005749 4.648607 8 N 5.287132 5.479075 3.704567 2.858791 3.632400 9 N 2.601545 7.616914 4.740659 4.200533 4.262850 10 N 9.340490 14.576438 11.584415 11.709464 11.636109 11 C 7.241713 5.501648 4.854204 4.595993 5.169897 12 C 5.541622 5.628138 4.973869 3.035256 3.737641 13 C 4.252739 5.830448 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525695 3.617749 2.362372 2.463963 2.523066 16 C 5.027398 2.346010 3.632066 2.790900 2.478324 17 C 6.310923 1.347013 4.090148 4.177293 3.810407 18 C 7.048343 2.372372 3.624479 5.064292 4.818843 19 C 6.718625 3.629048 2.369366 4.898026 4.851358 20 C 5.545334 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802818 2.867426 2.393043 2.697614 22 C 1.769270 6.641756 4.177501 2.861060 2.989122 23 C 1.680987 8.371738 6.593052 4.419268 4.366163 24 C 2.560208 8.510928 6.059648 4.890891 4.877310 25 C 3.989390 9.733944 7.067454 6.350243 6.312804 26 C 4.673176 10.797501 8.420458 7.290404 7.217610 27 C 6.051891 11.973071 9.437654 8.631502 8.551422 28 C 6.758137 12.188890 9.294854 9.125887 9.064682 29 C 6.313447 11.264524 8.093248 8.402058 8.370616 30 C 5.006579 10.010694 6.888922 7.019505 7.004373 31 C 8.181891 13.496693 10.540608 10.550577 10.481939 32 H 8.287623 5.793871 5.429308 5.613607 6.125596 33 H 4.976710 6.014258 5.568015 2.731048 3.430606 34 H 4.736277 2.554480 4.532870 2.450177 1.971183 35 H 8.039491 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090994 2.197481 3.374687 3.660455 37 H 2.414237 9.140210 7.660981 5.190522 5.092233 38 H 4.382367 10.826068 8.803652 7.130589 7.041776 39 H 6.736332 12.822226 10.463093 9.411839 9.314361 40 H 7.149936 11.628954 8.228968 9.037173 9.019205 41 H 4.963955 9.352667 5.950298 6.595649 6.613781 42 H 4.915890 6.231130 2.319027 3.301511 4.064145 43 H 3.897577 6.723786 3.877103 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002199 6.929589 6.025711 0.000000 10 N 15.552053 14.357198 13.523195 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516786 12 C 1.320105 2.205808 1.345778 6.787178 14.304054 13 C 3.592297 2.430270 1.440379 4.668422 12.104339 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304203 2.947658 4.639156 12.053419 16 C 4.470650 3.855156 3.565072 5.562715 12.891944 17 C 5.183068 4.477088 4.553503 6.595235 13.669211 18 C 5.880434 4.693094 5.039287 6.837688 13.649336 19 C 5.869491 4.232944 4.611762 6.139575 12.896616 20 C 5.192121 3.494933 3.581880 5.041264 12.115035 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732481 5.833799 4.842910 1.341949 8.896676 23 C 8.441601 7.955570 6.796507 2.303928 7.769450 24 C 8.857446 8.011278 6.991072 1.335947 6.853958 25 C 10.280555 9.321501 8.355859 2.435663 5.383672 26 C 11.270637 10.483969 9.437984 3.713745 4.829004 27 C 12.590897 11.707829 10.706644 4.855438 3.506360 28 C 13.002577 11.894535 11.009371 5.056437 2.591693 29 C 12.161920 10.889833 10.103833 4.214261 3.508034 30 C 10.792637 9.567366 8.752558 2.829886 4.828951 31 C 14.407080 13.246942 12.392108 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574542 13.992121 34 H 4.291797 4.220684 3.696654 5.770244 13.117502 35 H 6.712225 5.591917 6.049151 7.761974 14.317259 36 H 6.271097 4.752631 4.175315 2.554845 9.726228 37 H 9.156253 8.851447 7.640340 3.340646 7.706740 38 H 11.113736 10.541380 9.410478 4.073097 5.627620 39 H 13.385464 12.611199 11.562152 5.818471 3.488823 40 H 12.663998 11.238457 10.558000 4.853346 3.490832 41 H 10.203419 8.824255 8.115159 2.468838 5.647671 42 H 4.204827 2.496775 2.051474 4.772337 11.978529 43 H 3.976989 3.229433 2.076833 4.559671 11.819917 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344722 3.973134 3.596000 2.563682 1.398170 17 C 4.845632 4.977197 4.736250 3.832180 2.395859 18 C 5.237752 5.729099 5.113543 4.359839 2.798179 19 C 5.075361 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423971 22 C 6.825363 5.510702 3.564632 2.565755 3.608861 23 C 8.804512 7.156608 5.616305 4.720524 5.829732 24 C 9.012893 7.592360 5.670562 4.786021 5.750352 25 C 10.377928 9.017945 6.991401 6.156783 7.027244 26 C 11.482008 9.981367 8.108483 7.287299 8.231226 27 C 12.749627 11.305184 9.345254 8.548280 9.428766 28 C 13.017845 11.747965 9.605642 8.834280 9.585287 29 C 12.061897 10.948843 8.689731 7.934470 8.579963 30 C 10.717961 9.578859 7.348140 6.561052 7.249260 31 C 14.392290 13.156250 10.978669 10.229296 10.939762 32 H 1.081783 3.132121 4.452899 5.275256 4.931267 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495386 3.750667 3.837864 2.795669 2.181849 35 H 6.026685 6.687192 6.189189 5.445186 3.883816 36 H 5.947937 5.246376 2.895132 2.195067 2.666981 37 H 9.627928 7.871390 6.526558 5.665853 6.792149 38 H 11.451968 9.813906 8.151120 7.331646 8.366268 39 H 13.615016 12.087510 10.224970 9.434118 10.358063 40 H 12.455941 11.492475 9.144174 8.431195 8.955902 41 H 10.017090 9.040665 6.715356 5.953412 6.518799 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541183 4.669930 4.969507 4.268214 2.992808 22 C 4.481033 5.646666 6.066899 5.478811 4.284274 23 C 6.414613 7.601880 8.201542 7.777123 6.647638 24 C 6.526744 7.604443 7.972065 7.378919 6.293456 25 C 7.832311 8.819830 9.068332 8.414729 7.409752 26 C 8.944833 9.968016 10.311476 9.730020 8.716876 27 C 10.171540 11.131153 11.384051 10.758468 9.803436 28 C 10.415764 11.274375 11.356364 10.634838 9.762448 29 C 9.484569 10.279702 10.246068 9.450747 8.620337 30 C 8.159920 9.012825 9.046593 8.269320 7.368933 31 C 11.775603 12.585865 12.607013 11.865905 11.047039 32 H 5.000532 5.241932 5.486755 5.394266 5.087047 33 H 4.300709 5.449004 6.348564 6.246557 5.236244 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849474 4.837427 3.896306 2.686478 37 H 7.271925 8.465370 9.144294 8.791246 7.676331 38 H 8.983118 10.074704 10.556808 10.065836 9.009075 39 H 11.048377 12.031697 12.345773 11.764340 10.798278 40 H 9.906728 10.604598 10.430585 9.569043 8.830634 41 H 7.503159 8.288324 8.207331 7.353799 6.492457 42 H 4.066166 5.018247 5.097706 4.181059 2.926679 43 H 4.459005 5.692815 6.155333 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105801 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805807 9.843006 10.006239 11.351956 33 H 4.647362 5.272131 6.604456 7.213968 8.658962 34 H 3.873376 4.587912 6.222873 6.566115 7.934739 35 H 6.005540 7.060647 9.142088 8.880151 9.914665 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202792 4.841567 2.712819 2.746667 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954508 6.191978 5.917820 4.623419 3.405013 41 H 4.477273 3.778329 4.072517 2.667565 2.149516 42 H 2.693496 3.888622 6.088778 5.900617 7.096787 43 H 2.770974 3.487063 5.207096 5.385782 6.700970 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487685 13.739099 13.958974 12.959258 11.629398 33 H 9.508133 10.859807 11.418608 10.730032 9.361360 34 H 8.930871 10.212506 10.597659 9.780828 8.437128 35 H 11.152585 12.179076 12.099142 10.973414 9.829074 36 H 6.252522 7.325335 7.314222 6.223266 4.923505 37 H 2.884886 4.218203 5.267037 5.308204 4.319903 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300925 9.451909 9.560800 8.541509 7.253611 43 H 7.710271 8.960947 9.317984 8.508397 7.182893 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837311 4.164441 0.000000 34 H 11.983929 5.223566 3.852243 0.000000 35 H 13.306127 6.127091 7.329625 4.260524 0.000000 36 H 8.631922 6.781919 5.425934 4.510729 5.821336 37 H 6.598482 10.682002 7.213103 6.970192 10.069016 38 H 4.576446 12.487361 9.237060 8.839057 11.425670 39 H 2.672267 14.623659 11.576062 11.020395 13.141242 40 H 2.674152 13.303221 11.360609 10.303518 11.100498 41 H 4.593663 10.882731 8.935298 7.895432 8.977389 42 H 10.884604 4.586778 3.829323 4.541474 6.136482 43 H 10.692821 5.131887 2.758352 4.519485 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607798 2.211025 0.000000 39 H 8.326331 4.659042 2.450595 0.000000 40 H 6.547822 6.333923 4.960889 4.306018 0.000000 41 H 4.114851 4.805123 4.303109 4.959284 2.478255 42 H 2.668562 7.062693 8.474480 10.385513 8.879455 43 H 3.314975 6.034976 7.673065 9.783373 9.040137 41 42 43 41 H 0.000000 42 H 6.513359 0.000000 43 H 6.670119 1.782829 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): 0.3167418 0.0585090 0.0553885 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 2805.6458439433 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000047 -0.000027 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3397 2694. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2989 859. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000234 0.000000078 0.000000206 2 9 -0.000001537 -0.000000490 0.000000723 3 9 -0.000000561 -0.000000177 -0.000000461 4 8 -0.000000547 -0.000000182 -0.000000001 5 1 -0.000000534 -0.000000169 0.000000273 6 7 -0.000001613 -0.000000486 -0.000000706 7 7 -0.000001101 -0.000000419 -0.000000807 8 7 -0.000001132 -0.000000332 -0.000000700 9 7 0.000000518 0.000000138 0.000000085 10 7 0.000002541 0.000000830 0.000000501 11 6 -0.000001540 -0.000000480 -0.000000872 12 6 -0.000000924 -0.000000390 -0.000000567 13 6 -0.000000578 -0.000000201 -0.000000623 14 6 -0.000000533 -0.000000172 -0.000000172 15 6 -0.000000768 -0.000000234 -0.000000016 16 6 -0.000001052 -0.000000333 0.000000267 17 6 -0.000001293 -0.000000441 0.000000456 18 6 -0.000001306 -0.000000456 0.000000271 19 6 -0.000001009 -0.000000246 0.000000037 20 6 -0.000000843 -0.000000305 -0.000000096 21 6 -0.000000134 -0.000000055 -0.000000075 22 6 0.000000215 0.000000109 -0.000000039 23 6 0.000000649 0.000000219 0.000000325 24 6 0.000000782 0.000000274 0.000000178 25 6 0.000001183 0.000000357 0.000000295 26 6 0.000001468 0.000000486 0.000000422 27 6 0.000001834 0.000000576 0.000000451 28 6 0.000001879 0.000000629 0.000000380 29 6 0.000001580 0.000000516 0.000000240 30 6 0.000001222 0.000000418 0.000000209 31 6 0.000002258 0.000000734 0.000000445 32 1 -0.000001810 -0.000000591 -0.000000927 33 1 -0.000000967 -0.000000312 -0.000000522 34 1 -0.000001044 -0.000000335 0.000000391 35 1 -0.000001475 -0.000000461 0.000000465 36 1 -0.000000083 -0.000000045 -0.000000246 37 1 0.000000846 0.000000288 0.000000430 38 1 0.000001434 0.000000465 0.000000470 39 1 0.000002051 0.000000668 0.000000581 40 1 0.000001636 0.000000530 0.000000189 41 1 0.000001002 0.000000325 0.000000088 42 1 -0.000000546 -0.000000191 -0.000000794 43 1 -0.000000401 -0.000000136 -0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002541 RMS 0.000000793 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 0.000000019 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= -1.18D-11 DEPred=-5.13D-12 R= 2.31D+00 Trust test= 2.31D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-7.23339866D-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= 8.86365013D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00000 -0.00000 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 -0.00000 -0.00000 3.10572 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 -0.00000 -0.00000 -1.31345 D24 2.85453 -0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 0.00000 0.00000 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0.00005 0.00005 0.05913 D82 -3.08171 0.00000 0.00000 0.00005 0.00005 -3.08166 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.810816D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200614 5.357083 7.722676 2 9 0 -0.350312 7.417692 1.470725 3 9 0 2.953037 10.149580 4.813957 4 8 0 2.730495 5.925539 5.047782 5 1 0 1.785843 5.732440 4.980414 6 7 0 5.157762 6.088606 1.631138 7 7 0 4.905920 8.150328 2.525112 8 7 0 4.746077 7.199303 3.470556 9 7 0 1.883070 7.727621 8.746274 10 7 0 -0.105847 9.147184 15.942171 11 6 0 5.151235 7.434019 1.443942 12 6 0 4.894553 5.980218 2.920188 13 6 0 4.414726 7.548944 4.827997 14 6 0 2.915044 7.316999 5.135230 15 6 0 2.014597 8.094484 4.123510 16 6 0 1.193862 7.391067 3.236675 17 6 0 0.433613 8.105373 2.323368 18 6 0 0.416652 9.500935 2.307394 19 6 0 1.256370 10.198361 3.160828 20 6 0 2.045565 9.486277 4.024502 21 6 0 2.563418 7.842091 6.471007 22 6 0 2.206532 7.121619 7.593469 23 6 0 1.769010 5.504593 9.340599 24 6 0 1.643024 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068317 26 6 0 1.069495 6.427819 12.128656 27 6 0 0.715428 6.893327 13.384791 28 6 0 0.558107 8.269103 13.595896 29 6 0 0.758837 9.171601 12.542462 30 6 0 1.112151 8.695742 11.291210 31 6 0 0.191995 8.753354 14.890249 32 1 0 5.338816 7.900869 0.486279 33 1 0 4.803940 5.067554 3.491076 34 1 0 1.168695 6.308321 3.199101 35 1 0 -0.299736 9.996185 1.651380 36 1 0 2.577571 8.920124 6.596195 37 1 0 1.618259 4.621560 9.947179 38 1 0 1.190786 5.359531 11.987106 39 1 0 0.561520 6.197751 14.202243 40 1 0 0.636656 10.236129 12.709711 41 1 0 1.268816 9.385403 10.469536 42 1 0 4.668676 8.597129 4.970102 43 1 0 4.999608 6.932002 5.514450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059761 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798737 4.440850 4.571780 0.966537 0.000000 6 N 6.810777 5.668428 5.610940 4.194243 4.765957 7 N 6.491192 5.410773 3.612419 4.005749 4.648610 8 N 5.287125 5.479069 3.704572 2.858792 3.632403 9 N 2.601546 7.616933 4.740658 4.200532 4.262852 10 N 9.340489 14.576477 11.584418 11.709464 11.636112 11 C 7.241707 5.501636 4.854208 4.595993 5.169900 12 C 5.541615 5.628133 4.973874 3.035259 3.737647 13 C 4.252730 5.830445 2.983293 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525701 3.617749 2.362372 2.463963 2.523067 16 C 5.027409 2.346010 3.632067 2.790900 2.478328 17 C 6.310937 1.347013 4.090148 4.177293 3.810411 18 C 7.048355 2.372372 3.624479 5.064292 4.818846 19 C 6.718634 3.629049 2.369366 4.898025 4.851360 20 C 5.545339 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802823 2.867425 2.393043 2.697613 22 C 1.769270 6.641770 4.177500 2.861060 2.989122 23 C 1.680986 8.371762 6.593050 4.419267 4.366166 24 C 2.560208 8.510953 6.059646 4.890890 4.877313 25 C 3.989390 9.733973 7.067453 6.350242 6.312808 26 C 4.673175 10.797555 8.420455 7.290403 7.217622 27 C 6.051889 11.973125 9.437652 8.631502 8.551432 28 C 6.758136 12.188925 9.294856 9.125887 9.064685 29 C 6.313446 11.264536 8.093253 8.402058 8.370611 30 C 5.006579 10.010701 6.888927 7.019505 7.004367 31 C 8.181889 13.496730 10.540611 10.550577 10.481942 32 H 8.287618 5.793856 5.429313 5.613607 6.125598 33 H 4.976703 6.014256 5.568019 2.731052 3.430614 34 H 4.736290 2.554481 4.532870 2.450176 1.971189 35 H 8.039506 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197478 3.374687 3.660453 37 H 2.414237 9.140235 7.660980 5.190522 5.092238 38 H 4.382364 10.826139 8.803645 7.130588 7.041795 39 H 6.736330 12.822295 10.463089 9.411839 9.314377 40 H 7.149935 11.628951 8.228977 9.037173 9.019195 41 H 4.963955 9.352650 5.950306 6.595648 6.613767 42 H 4.915882 6.231128 2.319031 3.301511 4.064145 43 H 3.897563 6.723782 3.877106 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929586 6.025707 0.000000 10 N 15.552046 14.357194 13.523188 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005695 15.516781 12 C 1.320104 2.205808 1.345778 6.787174 14.304046 13 C 3.592297 2.430270 1.440379 4.668416 12.104331 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484969 3.304201 2.947657 4.639164 12.053432 16 C 4.470644 3.855149 3.565067 5.562729 12.891967 17 C 5.183060 4.477081 4.553498 6.595252 13.669243 18 C 5.880428 4.693088 5.039283 6.837705 13.649370 19 C 5.869489 4.232942 4.611761 6.139587 12.896641 20 C 5.192121 3.494934 3.581881 5.041271 12.115049 21 C 5.764517 4.599175 3.765619 2.377565 9.926288 22 C 6.732478 5.833796 4.842906 1.341949 8.896676 23 C 8.441593 7.955563 6.796498 2.303928 7.769448 24 C 8.857440 8.011272 6.991064 1.335947 6.853958 25 C 10.280548 9.321495 8.355851 2.435663 5.383671 26 C 11.270619 10.483951 9.437963 3.713744 4.829004 27 C 12.590880 11.707813 10.706625 4.855437 3.506360 28 C 13.002570 11.894530 11.009364 5.056437 2.591693 29 C 12.161923 10.889839 10.103837 4.214263 3.508034 30 C 10.792641 9.567373 8.752564 2.829889 4.828951 31 C 14.407073 13.246937 12.392100 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955430 16.434180 33 H 2.151071 3.232179 2.132633 6.574538 13.992111 34 H 4.291787 4.220675 3.696647 5.770258 13.117524 35 H 6.712218 5.591910 6.049147 7.761994 14.317301 36 H 6.271098 4.752632 4.175317 2.554846 9.726230 37 H 9.156246 8.851440 7.640331 3.340645 7.706735 38 H 11.113708 10.541351 9.410446 4.073094 5.627621 39 H 13.385441 12.611176 11.562126 5.818470 3.488823 40 H 12.664009 11.238471 10.558014 4.853348 3.490832 41 H 10.203433 8.824274 8.115177 2.468842 5.647671 42 H 4.204827 2.496776 2.051474 4.772329 11.978520 43 H 3.976989 3.229433 2.076833 4.559660 11.819901 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769914 2.560183 1.561687 0.000000 16 C 4.344713 3.973131 3.595997 2.563681 1.398169 17 C 4.845622 4.977194 4.736247 3.832179 2.395859 18 C 5.237744 5.729097 5.113541 4.359839 2.798180 19 C 5.075358 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825360 5.510699 3.564626 2.565755 3.608867 23 C 8.804505 7.156599 5.616294 4.720523 5.829740 24 C 9.012887 7.592353 5.670552 4.786020 5.750361 25 C 10.377922 9.017937 6.991392 6.156783 7.027255 26 C 11.481992 9.981347 8.108459 7.287297 8.231243 27 C 12.749611 11.305166 9.345232 8.548278 9.428783 28 C 13.017840 11.747957 9.605633 8.834281 9.585299 29 C 12.061902 10.948846 8.689735 7.934473 8.579969 30 C 10.717967 9.578864 7.348147 6.561055 7.249265 31 C 14.392285 13.156242 10.978660 10.229297 10.939775 32 H 1.081783 3.132121 4.452899 5.275256 4.931264 33 H 3.148258 1.080315 2.845372 3.366181 4.164458 34 H 4.495375 3.750661 3.837859 2.795668 2.181848 35 H 6.026675 6.687189 6.189187 5.445186 3.883816 36 H 5.947938 5.246378 2.895134 2.195067 2.666982 37 H 9.627921 7.871382 6.526548 5.665853 6.792158 38 H 11.451941 9.813875 8.151083 7.331640 8.366288 39 H 13.614995 12.087484 10.224941 9.434115 10.358084 40 H 12.455954 11.492486 9.144189 8.431200 8.955904 41 H 10.017106 9.040681 6.715377 5.953417 6.518797 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541187 4.669935 4.969511 4.268217 2.992810 22 C 4.481044 5.646678 6.066911 5.478819 4.284279 23 C 6.414629 7.601899 8.201561 7.777135 6.647645 24 C 6.526761 7.604464 7.972086 7.378934 6.293464 25 C 7.832330 8.819855 9.068358 8.414746 7.409761 26 C 8.944866 9.968059 10.311519 9.730049 8.716891 27 C 10.171573 11.131197 11.384095 10.758499 9.803452 28 C 10.415785 11.274404 11.356395 10.634861 9.762460 29 C 9.484577 10.279713 10.246081 9.450758 8.620344 30 C 8.159925 9.012832 9.046602 8.269327 7.368938 31 C 11.775625 12.585896 12.607046 11.865929 11.047052 32 H 5.000522 5.241920 5.486745 5.394261 5.087046 33 H 4.300708 5.449004 6.348564 6.246559 5.236248 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837430 3.896308 2.686478 37 H 7.271942 8.465390 9.144314 8.791259 7.676338 38 H 8.983161 10.074760 10.556862 10.065871 9.009092 39 H 11.048418 12.031752 12.345827 11.764377 10.798297 40 H 9.906728 10.604597 10.430586 9.569047 8.830638 41 H 7.503150 8.288311 8.207320 7.353793 6.492456 42 H 4.066164 5.018245 5.097704 4.181059 2.926680 43 H 4.459002 5.692812 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726746 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621181 5.691925 4.221625 32 H 6.597216 7.805804 9.842999 10.006234 11.351951 33 H 4.647363 5.272128 6.604447 7.213960 8.658954 34 H 3.873380 4.587922 6.222889 6.566132 7.934758 35 H 6.005545 7.060660 9.142111 8.880175 9.914695 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943585 38 H 6.202787 4.841564 2.712819 2.746666 2.167436 39 H 8.153739 6.872808 5.057083 4.651609 3.403793 40 H 6.954513 6.191980 5.917818 4.623419 3.405013 41 H 4.477280 3.778332 4.072515 2.667565 2.149516 42 H 2.693495 3.888616 6.088767 5.900606 7.096776 43 H 2.770972 3.487054 5.207079 5.385766 6.700954 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487670 13.739085 13.958970 12.959264 11.629404 33 H 9.508111 10.859787 11.418599 10.730034 9.361364 34 H 8.930905 10.212539 10.597680 9.780836 8.437132 35 H 11.152638 12.179130 12.099180 10.973430 9.829084 36 H 6.252519 7.325334 7.314224 6.223272 4.923511 37 H 2.884884 4.218200 5.267032 5.308199 4.319899 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300898 9.451884 9.560790 8.541516 7.253620 43 H 7.710233 8.960912 9.317968 8.508401 7.182899 31 32 33 34 35 31 C 0.000000 32 H 15.319623 0.000000 33 H 12.837301 4.164441 0.000000 34 H 11.983951 5.223554 3.852240 0.000000 35 H 13.306167 6.127078 7.329624 4.260525 0.000000 36 H 8.631924 6.781920 5.425936 4.510732 5.821340 37 H 6.598477 10.681996 7.213094 6.970209 10.069040 38 H 4.576446 12.487336 9.237026 8.839102 11.425736 39 H 2.672267 14.623640 11.576034 11.020437 13.141310 40 H 2.674152 13.303234 11.360618 10.303516 11.100500 41 H 4.593663 10.882746 8.935313 7.895422 8.977376 42 H 10.884595 4.586778 3.829323 4.541470 6.136481 43 H 10.692805 5.131888 2.758350 4.519481 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607792 2.211026 0.000000 39 H 8.326328 4.659040 2.450596 0.000000 40 H 6.547831 6.333918 4.960889 4.306018 0.000000 41 H 4.114862 4.805119 4.303109 4.959284 2.478255 42 H 2.668563 7.062683 8.474438 10.385479 8.879474 43 H 3.314976 6.034960 7.673008 9.783327 9.040154 41 42 43 41 H 0.000000 42 H 6.513386 0.000000 43 H 6.670147 1.782829 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): 0.3167424 0.0585090 0.0553884 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 2805.6455820752 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 767 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2507 1725. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000208 0.000000071 0.000000177 2 9 -0.000001521 -0.000000481 0.000000722 3 9 -0.000000597 -0.000000206 -0.000000445 4 8 -0.000000506 -0.000000160 -0.000000017 5 1 -0.000000568 -0.000000180 0.000000277 6 7 -0.000001353 -0.000000493 -0.000000704 7 7 -0.000001375 -0.000000398 -0.000000835 8 7 -0.000000788 -0.000000305 -0.000000687 9 7 0.000000514 0.000000202 0.000000047 10 7 0.000002553 0.000000826 0.000000486 11 6 -0.000001537 -0.000000537 -0.000000775 12 6 -0.000001352 -0.000000354 -0.000000679 13 6 -0.000000595 -0.000000194 -0.000000642 14 6 -0.000000462 -0.000000148 -0.000000207 15 6 -0.000000796 -0.000000284 0.000000013 16 6 -0.000001015 -0.000000327 0.000000317 17 6 -0.000001283 -0.000000378 0.000000425 18 6 -0.000001269 -0.000000366 0.000000369 19 6 -0.000001090 -0.000000434 -0.000000010 20 6 -0.000000766 -0.000000220 -0.000000188 21 6 -0.000000111 -0.000000028 -0.000000206 22 6 0.000000162 0.000000007 0.000000110 23 6 0.000000709 0.000000224 0.000000273 24 6 0.000000803 0.000000242 0.000000250 25 6 0.000001149 0.000000411 0.000000254 26 6 0.000001456 0.000000471 0.000000406 27 6 0.000001801 0.000000610 0.000000490 28 6 0.000001889 0.000000591 0.000000394 29 6 0.000001605 0.000000520 0.000000259 30 6 0.000001255 0.000000382 0.000000179 31 6 0.000002234 0.000000737 0.000000468 32 1 -0.000001800 -0.000000599 -0.000000915 33 1 -0.000000973 -0.000000331 -0.000000503 34 1 -0.000001052 -0.000000332 0.000000401 35 1 -0.000001465 -0.000000479 0.000000485 36 1 -0.000000083 -0.000000012 -0.000000226 37 1 0.000000841 0.000000269 0.000000415 38 1 0.000001405 0.000000466 0.000000483 39 1 0.000002040 0.000000669 0.000000574 40 1 0.000001646 0.000000537 0.000000191 41 1 0.000001015 0.000000329 0.000000089 42 1 -0.000000539 -0.000000179 -0.000000799 43 1 -0.000000387 -0.000000138 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002553 RMS 0.000000793 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 0.000000023 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= 3.23D-11 DEPred=-5.81D-12 R=-5.56D+00 Trust test=-5.56D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.07271317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365007D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 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2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00001 0.00001 3.13744 D5 -2.86444 0.00000 0.00000 0.00001 0.00001 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 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0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04185 -0.00000 0.00000 0.00001 0.00001 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00001 0.00001 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17956 D44 1.01785 0.00000 0.00000 0.00001 0.00001 1.01786 D45 0.10033 -0.00000 0.00000 -0.00001 -0.00001 0.10032 D46 -3.03403 -0.00000 0.00000 -0.00001 -0.00001 -3.03404 D47 -1.94735 -0.00000 0.00000 -0.00001 -0.00001 -1.94737 D48 1.20147 -0.00000 0.00000 -0.00001 -0.00001 1.20146 D49 2.23810 -0.00000 0.00000 -0.00001 -0.00001 2.23809 D50 -0.89626 -0.00000 0.00000 -0.00001 -0.00001 -0.89627 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 -0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00001 0.00001 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00001 -0.00001 -0.00019 D79 -3.09275 -0.00000 0.00000 -0.00007 -0.00007 -3.09282 D80 0.04964 -0.00000 0.00000 -0.00007 -0.00007 0.04958 D81 0.05913 -0.00000 0.00000 -0.00007 -0.00007 0.05906 D82 -3.08166 -0.00000 0.00000 -0.00007 -0.00007 -3.08172 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13514 -0.00000 0.00000 -0.00001 -0.00001 -3.13515 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00001 0.00001 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.006585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200643 5.357081 7.722681 2 9 0 -0.350338 7.417660 1.470766 3 9 0 2.953032 10.149579 4.813950 4 8 0 2.730528 5.925537 5.047786 5 1 0 1.785877 5.732428 4.980421 6 7 0 5.157764 6.088625 1.631123 7 7 0 4.905911 8.150345 2.525097 8 7 0 4.746083 7.199320 3.470542 9 7 0 1.883084 7.727618 8.746275 10 7 0 -0.105875 9.147195 15.942156 11 6 0 5.151224 7.434037 1.443926 12 6 0 4.894563 5.980235 2.920174 13 6 0 4.414740 7.548959 4.827987 14 6 0 2.915063 7.316998 5.135232 15 6 0 2.014599 8.094475 4.123520 16 6 0 1.193858 7.391049 3.236697 17 6 0 0.433593 8.105348 2.323398 18 6 0 0.416620 9.500910 2.307422 19 6 0 1.256343 10.198344 3.160843 20 6 0 2.045556 9.486268 4.024508 21 6 0 2.563439 7.842089 6.471010 22 6 0 2.206554 7.121617 7.593471 23 6 0 1.769030 5.504591 9.340601 24 6 0 1.643035 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069414 6.427816 12.128634 27 6 0 0.715340 6.893326 13.384766 28 6 0 0.558093 8.269108 13.595887 29 6 0 0.758905 9.171610 12.542471 30 6 0 1.112226 8.695748 11.291222 31 6 0 0.191973 8.753363 14.890237 32 1 0 5.338796 7.900888 0.486261 33 1 0 4.803961 5.067571 3.491063 34 1 0 1.168697 6.308303 3.199125 35 1 0 -0.299782 9.996153 1.651418 36 1 0 2.577588 8.920123 6.596197 37 1 0 1.618285 4.621557 9.947181 38 1 0 1.190641 5.359522 11.987072 39 1 0 0.561366 6.197747 14.202204 40 1 0 0.636782 10.236142 12.709732 41 1 0 1.268953 9.385411 10.469562 42 1 0 4.668681 8.597146 4.970088 43 1 0 4.999634 6.932023 5.514436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059740 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440845 4.571781 0.966537 0.000000 6 N 6.810786 5.668442 5.610934 4.194242 4.765952 7 N 6.491199 5.410785 3.612412 4.005749 4.648607 8 N 5.287135 5.479077 3.704566 2.858791 3.632399 9 N 2.601545 7.616907 4.740660 4.200533 4.262850 10 N 9.340491 14.576426 11.584414 11.709465 11.636108 11 C 7.241715 5.501652 4.854202 4.595993 5.169896 12 C 5.541624 5.628140 4.973867 3.035255 3.737640 13 C 4.252742 5.830449 2.983289 2.349549 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525693 3.617749 2.362372 2.463963 2.523065 16 C 5.027394 2.346010 3.632066 2.790900 2.478323 17 C 6.310919 1.347013 4.090148 4.177294 3.810406 18 C 7.048339 2.372372 3.624478 5.064292 4.818842 19 C 6.718623 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641752 4.177502 2.861061 2.989121 23 C 1.680987 8.371730 6.593052 4.419268 4.366162 24 C 2.560208 8.510920 6.059648 4.890891 4.877309 25 C 3.989391 9.733934 7.067454 6.350243 6.312804 26 C 4.673176 10.797484 8.420459 7.290404 7.217606 27 C 6.051891 11.973053 9.437655 8.631502 8.551418 28 C 6.758137 12.188879 9.294854 9.125887 9.064682 29 C 6.313447 11.264520 8.093247 8.402058 8.370618 30 C 5.006579 10.010692 6.888921 7.019505 7.004376 31 C 8.181891 13.496681 10.540608 10.550578 10.481938 32 H 8.287625 5.793876 5.429306 5.613607 6.125595 33 H 4.976712 6.014259 5.568013 2.731047 3.430605 34 H 4.736274 2.554480 4.532870 2.450178 1.971181 35 H 8.039486 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414236 9.140201 7.660981 5.190522 5.092232 38 H 4.382367 10.826045 8.803655 7.130590 7.041770 39 H 6.736332 12.822204 10.463094 9.411839 9.314356 40 H 7.149936 11.628956 8.228966 9.037173 9.019208 41 H 4.963955 9.352673 5.950296 6.595649 6.613786 42 H 4.915893 6.231131 2.319025 3.301511 4.064145 43 H 3.897581 6.723787 3.877102 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929590 6.025713 0.000000 10 N 15.552055 14.357199 13.523198 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787179 14.304057 13 C 3.592297 2.430270 1.440379 4.668424 12.104342 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484971 3.304203 2.947658 4.639153 12.053414 16 C 4.470653 3.855158 3.565074 5.562711 12.891937 17 C 5.183070 4.477090 4.553505 6.595230 13.669201 18 C 5.880435 4.693095 5.039288 6.837682 13.649326 19 C 5.869491 4.232945 4.611762 6.139571 12.896609 20 C 5.192120 3.494933 3.581879 5.041262 12.115030 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833800 4.842911 1.341949 8.896676 23 C 8.441604 7.955572 6.796510 2.303928 7.769451 24 C 8.857449 8.011280 6.991075 1.335947 6.853958 25 C 10.280557 9.321503 8.355861 2.435663 5.383672 26 C 11.270643 10.483975 9.437991 3.713745 4.829004 27 C 12.590902 11.707835 10.706650 4.855438 3.506360 28 C 13.002579 11.894536 11.009374 5.056436 2.591693 29 C 12.161919 10.889830 10.103831 4.214261 3.508034 30 C 10.792635 9.567363 8.752556 2.829886 4.828951 31 C 14.407082 13.246943 12.392110 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574543 13.992124 34 H 4.291800 4.220687 3.696657 5.770240 13.117495 35 H 6.712228 5.591920 6.049153 7.761967 14.317246 36 H 6.271097 4.752631 4.175315 2.554845 9.726227 37 H 9.156256 8.851449 7.640342 3.340646 7.706741 38 H 11.113746 10.541389 9.410489 4.073098 5.627620 39 H 13.385472 12.611206 11.562161 5.818471 3.488823 40 H 12.663995 11.238452 10.557996 4.853345 3.490833 41 H 10.203414 8.824249 8.115153 2.468836 5.647671 42 H 4.204826 2.496775 2.051474 4.772339 11.978532 43 H 3.976989 3.229433 2.076833 4.559675 11.819922 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257581 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344724 3.973135 3.596001 2.563682 1.398170 17 C 4.845635 4.977198 4.736251 3.832180 2.395859 18 C 5.237754 5.729100 5.113543 4.359839 2.798179 19 C 5.075362 5.575572 4.446806 3.866745 2.434741 20 C 4.529485 4.650662 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423970 22 C 6.825364 5.510703 3.564634 2.565756 3.608859 23 C 8.804515 7.156611 5.616308 4.720524 5.829729 24 C 9.012895 7.592363 5.670565 4.786021 5.750349 25 C 10.377930 9.017948 6.991404 6.156783 7.027241 26 C 11.482014 9.981374 8.108491 7.287300 8.231220 27 C 12.749631 11.305191 9.345261 8.548281 9.428760 28 C 13.017847 11.747968 9.605645 8.834280 9.585283 29 C 12.061895 10.948842 8.689729 7.934469 8.579961 30 C 10.717959 9.578858 7.348138 6.561051 7.249259 31 C 14.392292 13.156253 10.978672 10.229295 10.939757 32 H 1.081783 3.132121 4.452899 5.275257 4.931268 33 H 3.148258 1.080315 2.845372 3.366177 4.164455 34 H 4.495389 3.750669 3.837865 2.795669 2.181849 35 H 6.026688 6.687193 6.189190 5.445186 3.883816 36 H 5.947937 5.246376 2.895132 2.195067 2.666981 37 H 9.627931 7.871393 6.526561 5.665853 6.792147 38 H 11.451976 9.813917 8.151132 7.331648 8.366261 39 H 13.615023 12.087518 10.224980 9.434119 10.358057 40 H 12.455937 11.492471 9.144169 8.431193 8.955901 41 H 10.017085 9.040660 6.715349 5.953410 6.518800 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541181 4.669929 4.969505 4.268213 2.992807 22 C 4.481030 5.646663 6.066895 5.478809 4.284273 23 C 6.414608 7.601873 8.201536 7.777119 6.647636 24 C 6.526739 7.604436 7.972059 7.378915 6.293454 25 C 7.832305 8.819822 9.068324 8.414723 7.409748 26 C 8.944822 9.968001 10.311463 9.730010 8.716871 27 C 10.171529 11.131139 11.384036 10.758458 9.803431 28 C 10.415757 11.274366 11.356354 10.634831 9.762444 29 C 9.484566 10.279698 10.246064 9.450744 8.620334 30 C 8.159918 9.012823 9.046591 8.269318 7.368931 31 C 11.775596 12.585855 12.607003 11.865897 11.047035 32 H 5.000534 5.241936 5.486758 5.394267 5.087047 33 H 4.300709 5.449005 6.348564 6.246557 5.236243 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896305 2.686478 37 H 7.271920 8.465363 9.144288 8.791242 7.676329 38 H 8.983105 10.074685 10.556790 10.065825 9.009069 39 H 11.048364 12.031679 12.345755 11.764328 10.798272 40 H 9.906729 10.604599 10.430585 9.569042 8.830632 41 H 7.503163 8.288328 8.207335 7.353801 6.492457 42 H 4.066167 5.018248 5.097706 4.181059 2.926679 43 H 4.459005 5.692815 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403876 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971856 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221626 32 H 6.597217 7.805808 9.843008 10.006241 11.351957 33 H 4.647362 5.272132 6.604459 7.213971 8.658966 34 H 3.873374 4.587908 6.222867 6.566110 7.934733 35 H 6.005538 7.060643 9.142081 8.880143 9.914655 36 H 1.085371 2.089700 4.455488 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712819 2.746668 2.167436 39 H 8.153743 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477271 3.778328 4.072517 2.667565 2.149516 42 H 2.693497 3.888624 6.088782 5.900620 7.096790 43 H 2.770974 3.487066 5.207101 5.385787 6.700976 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487690 13.739103 13.958975 12.959256 11.629396 33 H 9.508140 10.859814 11.418611 10.730032 9.361359 34 H 8.930861 10.212496 10.597653 9.780826 8.437127 35 H 11.152569 12.179058 12.099130 10.973410 9.829071 36 H 6.252523 7.325336 7.314221 6.223264 4.923503 37 H 2.884887 4.218204 5.267039 5.308206 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300934 9.451917 9.560803 8.541507 7.253608 43 H 7.710283 8.960958 9.317990 8.508396 7.182891 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837315 4.164441 0.000000 34 H 11.983922 5.223569 3.852244 0.000000 35 H 13.306114 6.127094 7.329625 4.260524 0.000000 36 H 8.631921 6.781919 5.425933 4.510729 5.821335 37 H 6.598484 10.682004 7.213107 6.970186 10.069009 38 H 4.576446 12.487369 9.237071 8.839042 11.425648 39 H 2.672267 14.623666 11.576072 11.020382 13.141221 40 H 2.674152 13.303217 11.360606 10.303519 11.100498 41 H 4.593663 10.882726 8.935293 7.895435 8.977394 42 H 10.884607 4.586777 3.829323 4.541475 6.136483 43 H 10.692826 5.131887 2.758352 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607801 2.211025 0.000000 39 H 8.326333 4.659042 2.450595 0.000000 40 H 6.547820 6.333925 4.960889 4.306018 0.000000 41 H 4.114848 4.805125 4.303109 4.959284 2.478254 42 H 2.668561 7.062697 8.474494 10.385524 8.879449 43 H 3.314974 6.034982 7.673083 9.783389 9.040131 41 42 43 41 H 0.000000 42 H 6.513350 0.000000 43 H 6.670110 1.782829 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): 0.3167416 0.0585091 0.0553886 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 2805.6459227284 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000065 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3003 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1761. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2506 1725. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 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 0.000000239 0.000000076 0.000000214 2 9 -0.000001541 -0.000000492 0.000000724 3 9 -0.000000554 -0.000000172 -0.000000465 4 8 -0.000000558 -0.000000185 0.000000003 5 1 -0.000000527 -0.000000167 0.000000272 6 7 -0.000001666 -0.000000486 -0.000000711 7 7 -0.000001045 -0.000000427 -0.000000802 8 7 -0.000001205 -0.000000337 -0.000000695 9 7 0.000000520 0.000000124 0.000000095 10 7 0.000002538 0.000000831 0.000000504 11 6 -0.000001539 -0.000000470 -0.000000894 12 6 -0.000000835 -0.000000393 -0.000000547 13 6 -0.000000574 -0.000000201 -0.000000616 14 6 -0.000000547 -0.000000180 -0.000000162 15 6 -0.000000762 -0.000000219 -0.000000023 16 6 -0.000001059 -0.000000334 0.000000257 17 6 -0.000001295 -0.000000455 0.000000458 18 6 -0.000001313 -0.000000475 0.000000250 19 6 -0.000000992 -0.000000205 0.000000048 20 6 -0.000000859 -0.000000323 -0.000000076 21 6 -0.000000137 -0.000000061 -0.000000047 22 6 0.000000227 0.000000132 -0.000000067 23 6 0.000000636 0.000000220 0.000000335 24 6 0.000000772 0.000000281 0.000000161 25 6 0.000001194 0.000000344 0.000000304 26 6 0.000001473 0.000000489 0.000000420 27 6 0.000001842 0.000000561 0.000000442 28 6 0.000001879 0.000000637 0.000000375 29 6 0.000001574 0.000000521 0.000000231 30 6 0.000001215 0.000000423 0.000000212 31 6 0.000002260 0.000000737 0.000000449 32 1 -0.000001813 -0.000000591 -0.000000930 33 1 -0.000000966 -0.000000308 -0.000000526 34 1 -0.000001042 -0.000000336 0.000000389 35 1 -0.000001477 -0.000000458 0.000000461 36 1 -0.000000084 -0.000000051 -0.000000252 37 1 0.000000848 0.000000292 0.000000433 38 1 0.000001440 0.000000465 0.000000468 39 1 0.000002053 0.000000669 0.000000584 40 1 0.000001633 0.000000529 0.000000189 41 1 0.000000998 0.000000324 0.000000089 42 1 -0.000000547 -0.000000193 -0.000000792 43 1 -0.000000404 -0.000000136 -0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002538 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000028 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 DE= -2.41D-11 DEPred=-1.01D-11 R= 2.39D+00 Trust test= 2.39D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.60584398D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46295 0.53705 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 -0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49464 0.00000 -0.00000 0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 -0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 -0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 -0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 -0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 0.00000 2.05570 R20 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 -0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 0.00000 -0.00000 2.64216 R24 2.63740 0.00000 -0.00000 0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 -0.00000 0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 -0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 -0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 -0.00000 0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 -0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 -0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 -0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61637 -0.00000 -0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 0.00000 2.04870 A1 1.55443 0.00000 -0.00000 0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 -0.00000 0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 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-0.00361 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 -0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 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=-9.744764D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200627 5.357082 7.722678 2 9 0 -0.350324 7.417677 1.470744 3 9 0 2.953035 10.149579 4.813954 4 8 0 2.730510 5.925538 5.047784 5 1 0 1.785859 5.732435 4.980417 6 7 0 5.157763 6.088615 1.631131 7 7 0 4.905916 8.150336 2.525106 8 7 0 4.746080 7.199311 3.470549 9 7 0 1.883076 7.727620 8.746274 10 7 0 -0.105860 9.147189 15.942164 11 6 0 5.151230 7.434028 1.443935 12 6 0 4.894557 5.980226 2.920181 13 6 0 4.414733 7.548951 4.827992 14 6 0 2.915052 7.316999 5.135231 15 6 0 2.014598 8.094480 4.123514 16 6 0 1.193860 7.391059 3.236685 17 6 0 0.433604 8.105362 2.323382 18 6 0 0.416637 9.500923 2.307407 19 6 0 1.256357 10.198353 3.160835 20 6 0 2.045561 9.486273 4.024505 21 6 0 2.563427 7.842090 6.471008 22 6 0 2.206542 7.121618 7.593470 23 6 0 1.769019 5.504592 9.340600 24 6 0 1.643029 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069458 6.427817 12.128646 27 6 0 0.715387 6.893326 13.384780 28 6 0 0.558100 8.269105 13.595892 29 6 0 0.758869 9.171605 12.542466 30 6 0 1.112186 8.695745 11.291215 31 6 0 0.191985 8.753358 14.890243 32 1 0 5.338806 7.900878 0.486271 33 1 0 4.803950 5.067562 3.491070 34 1 0 1.168696 6.308312 3.199112 35 1 0 -0.299758 9.996170 1.651398 36 1 0 2.577579 8.920124 6.596196 37 1 0 1.618271 4.621558 9.947180 38 1 0 1.190718 5.359527 11.987090 39 1 0 0.561449 6.197749 14.202225 40 1 0 0.636715 10.236135 12.709721 41 1 0 1.268880 9.385407 10.469548 42 1 0 4.668679 8.597137 4.970096 43 1 0 4.999620 6.932011 5.514444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059752 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440848 4.571781 0.966537 0.000000 6 N 6.810781 5.668435 5.610937 4.194242 4.765954 7 N 6.491195 5.410778 3.612415 4.005749 4.648608 8 N 5.287130 5.479073 3.704569 2.858792 3.632401 9 N 2.601545 7.616921 4.740659 4.200533 4.262851 10 N 9.340490 14.576453 11.584416 11.709464 11.636110 11 C 7.241711 5.501643 4.854205 4.595993 5.169898 12 C 5.541619 5.628136 4.973871 3.035257 3.737644 13 C 4.252736 5.830447 2.983291 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525697 3.617749 2.362372 2.463963 2.523066 16 C 5.027402 2.346010 3.632066 2.790900 2.478325 17 C 6.310929 1.347013 4.090148 4.177293 3.810409 18 C 7.048348 2.372372 3.624479 5.064292 4.818844 19 C 6.718629 3.629048 2.369366 4.898026 4.851359 20 C 5.545336 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802820 2.867426 2.393043 2.697614 22 C 1.769270 6.641761 4.177501 2.861060 2.989122 23 C 1.680986 8.371747 6.593051 4.419268 4.366164 24 C 2.560208 8.510938 6.059647 4.890891 4.877311 25 C 3.989390 9.733955 7.067453 6.350243 6.312806 26 C 4.673175 10.797522 8.420457 7.290403 7.217615 27 C 6.051890 11.973092 9.437654 8.631502 8.551426 28 C 6.758137 12.188904 9.294855 9.125887 9.064684 29 C 6.313447 11.264529 8.093250 8.402058 8.370614 30 C 5.006579 10.010697 6.888924 7.019505 7.004371 31 C 8.181890 13.496708 10.540609 10.550577 10.481940 32 H 8.287621 5.793865 5.429310 5.613607 6.125597 33 H 4.976707 6.014258 5.568016 2.731050 3.430610 34 H 4.736282 2.554481 4.532870 2.450177 1.971185 35 H 8.039497 2.585308 4.539378 6.106391 5.797552 36 H 3.755838 6.090995 2.197480 3.374687 3.660454 37 H 2.414237 9.140219 7.660980 5.190522 5.092235 38 H 4.382366 10.826095 8.803649 7.130589 7.041784 39 H 6.736331 12.822253 10.463091 9.411839 9.314367 40 H 7.149936 11.628954 8.228972 9.037173 9.019201 41 H 4.963955 9.352661 5.950301 6.595649 6.613776 42 H 4.915887 6.231129 2.319028 3.301511 4.064145 43 H 3.897571 6.723784 3.877104 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929588 6.025710 0.000000 10 N 15.552051 14.357196 13.523193 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516784 12 C 1.320105 2.205808 1.345778 6.787176 14.304051 13 C 3.592297 2.430270 1.440379 4.668419 12.104336 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639159 12.053424 16 C 4.470648 3.855153 3.565070 5.562721 12.891953 17 C 5.183064 4.477085 4.553501 6.595242 13.669224 18 C 5.880431 4.693091 5.039285 6.837694 13.649350 19 C 5.869490 4.232943 4.611762 6.139579 12.896626 20 C 5.192121 3.494933 3.581880 5.041267 12.115040 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732480 5.833798 4.842908 1.341949 8.896676 23 C 8.441598 7.955567 6.796503 2.303928 7.769449 24 C 8.857444 8.011276 6.991069 1.335947 6.853958 25 C 10.280552 9.321499 8.355856 2.435663 5.383672 26 C 11.270631 10.483962 9.437976 3.713744 4.829004 27 C 12.590890 11.707823 10.706637 4.855437 3.506360 28 C 13.002574 11.894533 11.009368 5.056437 2.591693 29 C 12.161921 10.889835 10.103834 4.214262 3.508034 30 C 10.792638 9.567368 8.752560 2.829887 4.828951 31 C 14.407077 13.246940 12.392105 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574540 13.992117 34 H 4.291793 4.220681 3.696651 5.770250 13.117511 35 H 6.712222 5.591914 6.049150 7.761982 14.317275 36 H 6.271097 4.752632 4.175316 2.554845 9.726229 37 H 9.156251 8.851444 7.640336 3.340646 7.706738 38 H 11.113726 10.541369 9.410466 4.073096 5.627621 39 H 13.385455 12.611190 11.562142 5.818471 3.488823 40 H 12.664002 11.238462 10.558005 4.853347 3.490832 41 H 10.203424 8.824262 8.115166 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772333 11.978526 43 H 3.976989 3.229433 2.076833 4.559667 11.819911 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560183 1.561687 0.000000 16 C 4.344718 3.973133 3.595999 2.563681 1.398169 17 C 4.845628 4.977196 4.736249 3.832179 2.395859 18 C 5.237749 5.729099 5.113542 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825362 5.510701 3.564630 2.565755 3.608864 23 C 8.804510 7.156605 5.616300 4.720523 5.829735 24 C 9.012891 7.592358 5.670558 4.786020 5.750356 25 C 10.377926 9.017942 6.991398 6.156783 7.027248 26 C 11.482002 9.981360 8.108474 7.287298 8.231232 27 C 12.749621 11.305177 9.345245 8.548279 9.428773 28 C 13.017843 11.747962 9.605639 8.834281 9.585291 29 C 12.061899 10.948844 8.689732 7.934471 8.579965 30 C 10.717963 9.578861 7.348143 6.561053 7.249262 31 C 14.392288 13.156247 10.978665 10.229296 10.939767 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495382 3.750665 3.837862 2.795669 2.181849 35 H 6.026681 6.687191 6.189188 5.445186 3.883816 36 H 5.947937 5.246377 2.895133 2.195067 2.666982 37 H 9.627926 7.871387 6.526554 5.665853 6.792153 38 H 11.451957 9.813894 8.151106 7.331644 8.366276 39 H 13.615008 12.087500 10.224959 9.434116 10.358071 40 H 12.455946 11.492479 9.144180 8.431197 8.955903 41 H 10.017096 9.040671 6.715364 5.953414 6.518798 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541185 4.669932 4.969508 4.268215 2.992809 22 C 4.481037 5.646671 6.066904 5.478814 4.284276 23 C 6.414619 7.601887 8.201549 7.777128 6.647641 24 C 6.526751 7.604451 7.972073 7.378925 6.293459 25 C 7.832318 8.819840 9.068342 8.414736 7.409755 26 C 8.944846 9.968033 10.311493 9.730031 8.716882 27 C 10.171553 11.131170 11.384068 10.758480 9.803442 28 C 10.415772 11.274387 11.356376 10.634847 9.762453 29 C 9.484572 10.279706 10.246073 9.450752 8.620340 30 C 8.159922 9.012828 9.046597 8.269323 7.368935 31 C 11.775612 12.585877 12.607026 11.865914 11.047044 32 H 5.000528 5.241927 5.486751 5.394263 5.087047 33 H 4.300709 5.449004 6.348564 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941958 4.849475 4.837428 3.896307 2.686478 37 H 7.271931 8.465378 9.144302 8.791251 7.676334 38 H 8.983135 10.074725 10.556829 10.065850 9.009082 39 H 11.048393 12.031719 12.345794 11.764354 10.798285 40 H 9.906729 10.604598 10.430585 9.569044 8.830635 41 H 7.503156 8.288319 8.207327 7.353797 6.492456 42 H 4.066165 5.018246 5.097705 4.181059 2.926680 43 H 4.459004 5.692814 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216930 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165190 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805806 9.843003 10.006237 11.351954 33 H 4.647362 5.272130 6.604453 7.213965 8.658959 34 H 3.873377 4.587916 6.222879 6.566122 7.934746 35 H 6.005542 7.060652 9.142097 8.880160 9.914677 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202790 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872809 5.057083 4.651610 3.403793 40 H 6.954510 6.191979 5.917820 4.623419 3.405013 41 H 4.477276 3.778330 4.072516 2.667565 2.149516 42 H 2.693496 3.888620 6.088774 5.900612 7.096783 43 H 2.770973 3.487059 5.207089 5.385776 6.700964 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487680 13.739094 13.958972 12.959260 11.629401 33 H 9.508125 10.859799 11.418605 10.730033 9.361362 34 H 8.930885 10.212519 10.597668 9.780831 8.437130 35 H 11.152606 12.179097 12.099157 10.973421 9.829078 36 H 6.252521 7.325335 7.314223 6.223269 4.923507 37 H 2.884885 4.218201 5.267035 5.308202 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300914 9.451899 9.560796 8.541512 7.253614 43 H 7.710256 8.960934 9.317978 8.508398 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837308 4.164441 0.000000 34 H 11.983938 5.223561 3.852242 0.000000 35 H 13.306142 6.127085 7.329625 4.260525 0.000000 36 H 8.631923 6.781919 5.425935 4.510730 5.821338 37 H 6.598480 10.682000 7.213100 6.970199 10.069026 38 H 4.576446 12.487351 9.237047 8.839074 11.425695 39 H 2.672267 14.623652 11.576052 11.020411 13.141269 40 H 2.674152 13.303226 11.360613 10.303518 11.100499 41 H 4.593663 10.882737 8.935304 7.895428 8.977384 42 H 10.884601 4.586778 3.829323 4.541473 6.136482 43 H 10.692814 5.131888 2.758351 4.519484 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607796 2.211026 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547826 6.333921 4.960889 4.306018 0.000000 41 H 4.114856 4.805122 4.303109 4.959284 2.478255 42 H 2.668562 7.062689 8.474464 10.385500 8.879462 43 H 3.314975 6.034970 7.673043 9.783356 9.040143 41 42 43 41 H 0.000000 42 H 6.513369 0.000000 43 H 6.670130 1.782829 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): 0.3167420 0.0585090 0.0553885 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 2805.6457374709 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1786. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2711 2483. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000223 0.000000080 0.000000190 2 9 -0.000001531 -0.000000487 0.000000723 3 9 -0.000000569 -0.000000186 -0.000000447 4 8 -0.000000526 -0.000000165 -0.000000006 5 1 -0.000000555 -0.000000178 0.000000274 6 7 -0.000001489 -0.000000479 -0.000000710 7 7 -0.000001234 -0.000000415 -0.000000819 8 7 -0.000000967 -0.000000312 -0.000000690 9 7 0.000000519 0.000000186 0.000000054 10 7 0.000002544 0.000000830 0.000000497 11 6 -0.000001538 -0.000000516 -0.000000826 12 6 -0.000001128 -0.000000370 -0.000000623 13 6 -0.000000591 -0.000000199 -0.000000636 14 6 -0.000000491 -0.000000151 -0.000000198 15 6 -0.000000783 -0.000000267 0.000000001 16 6 -0.000001030 -0.000000335 0.000000298 17 6 -0.000001284 -0.000000400 0.000000438 18 6 -0.000001276 -0.000000386 0.000000331 19 6 -0.000001061 -0.000000378 0.000000002 20 6 -0.000000822 -0.000000253 -0.000000153 21 6 -0.000000120 -0.000000040 -0.000000152 22 6 0.000000185 0.000000045 0.000000045 23 6 0.000000680 0.000000212 0.000000296 24 6 0.000000789 0.000000250 0.000000220 25 6 0.000001167 0.000000392 0.000000277 26 6 0.000001456 0.000000472 0.000000426 27 6 0.000001809 0.000000618 0.000000479 28 6 0.000001879 0.000000611 0.000000406 29 6 0.000001593 0.000000506 0.000000268 30 6 0.000001242 0.000000409 0.000000195 31 6 0.000002258 0.000000721 0.000000418 32 1 -0.000001806 -0.000000595 -0.000000919 33 1 -0.000000970 -0.000000324 -0.000000511 34 1 -0.000001048 -0.000000331 0.000000396 35 1 -0.000001469 -0.000000475 0.000000480 36 1 -0.000000083 -0.000000025 -0.000000236 37 1 0.000000843 0.000000274 0.000000428 38 1 0.000001418 0.000000460 0.000000473 39 1 0.000002043 0.000000669 0.000000570 40 1 0.000001645 0.000000533 0.000000187 41 1 0.000001012 0.000000327 0.000000088 42 1 -0.000000542 -0.000000186 -0.000000795 43 1 -0.000000392 -0.000000139 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002544 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000008 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=-9.74D-12 R= 2.43D+00 Trust test= 2.43D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.55099276D-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= 8.86365011D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 -0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 -0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 -0.00000 -0.00000 1.84575 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 -0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 -0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00000 0.00000 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 -0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11925 0.00000 0.00000 -0.00000 -0.00000 1.11925 D35 -0.92506 0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12760 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 0.00000 0.00000 0.00000 0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00000 0.00000 -2.17956 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10032 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0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.073783D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200640 5.357081 7.722681 2 9 0 -0.350336 7.417662 1.470762 3 9 0 2.953032 10.149578 4.813951 4 8 0 2.730525 5.925537 5.047786 5 1 0 1.785874 5.732429 4.980420 6 7 0 5.157764 6.088624 1.631124 7 7 0 4.905911 8.150344 2.525099 8 7 0 4.746083 7.199318 3.470543 9 7 0 1.883083 7.727619 8.746275 10 7 0 -0.105873 9.147194 15.942158 11 6 0 5.151225 7.434037 1.443928 12 6 0 4.894563 5.980234 2.920175 13 6 0 4.414739 7.548957 4.827988 14 6 0 2.915061 7.316998 5.135231 15 6 0 2.014599 8.094475 4.123519 16 6 0 1.193858 7.391050 3.236695 17 6 0 0.433594 8.105350 2.323395 18 6 0 0.416622 9.500911 2.307419 19 6 0 1.256345 10.198345 3.160842 20 6 0 2.045556 9.486268 4.024508 21 6 0 2.563437 7.842089 6.471009 22 6 0 2.206552 7.121617 7.593471 23 6 0 1.769028 5.504591 9.340601 24 6 0 1.643033 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068314 26 6 0 1.069420 6.427816 12.128636 27 6 0 0.715346 6.893326 13.384768 28 6 0 0.558094 8.269108 13.595888 29 6 0 0.758901 9.171609 12.542470 30 6 0 1.112221 8.695748 11.291221 31 6 0 0.191975 8.753362 14.890238 32 1 0 5.338796 7.900888 0.486263 33 1 0 4.803961 5.067570 3.491064 34 1 0 1.168697 6.308304 3.199123 35 1 0 -0.299779 9.996155 1.651415 36 1 0 2.577587 8.920123 6.596197 37 1 0 1.618282 4.621557 9.947181 38 1 0 1.190651 5.359523 11.987074 39 1 0 0.561378 6.197748 14.202207 40 1 0 0.636774 10.236141 12.709731 41 1 0 1.268943 9.385411 10.469560 42 1 0 4.668681 8.597144 4.970090 43 1 0 4.999631 6.932020 5.514437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059742 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440845 4.571781 0.966537 0.000000 6 N 6.810786 5.668441 5.610934 4.194242 4.765952 7 N 6.491199 5.410784 3.612412 4.005749 4.648607 8 N 5.287134 5.479077 3.704566 2.858792 3.632400 9 N 2.601545 7.616910 4.740659 4.200533 4.262850 10 N 9.340491 14.576431 11.584415 11.709465 11.636108 11 C 7.241715 5.501650 4.854201 4.595994 5.169897 12 C 5.541624 5.628140 4.973868 3.035257 3.737641 13 C 4.252741 5.830449 2.983289 2.349550 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525694 3.617749 2.362372 2.463963 2.523065 16 C 5.027396 2.346010 3.632067 2.790900 2.478323 17 C 6.310921 1.347013 4.090148 4.177294 3.810407 18 C 7.048341 2.372372 3.624479 5.064292 4.818843 19 C 6.718624 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802817 2.867427 2.393043 2.697615 22 C 1.769270 6.641753 4.177502 2.861061 2.989122 23 C 1.680987 8.371733 6.593052 4.419268 4.366162 24 C 2.560208 8.510923 6.059648 4.890891 4.877309 25 C 3.989391 9.733938 7.067454 6.350243 6.312804 26 C 4.673176 10.797489 8.420459 7.290404 7.217608 27 C 6.051891 11.973059 9.437655 8.631502 8.551420 28 C 6.758137 12.188883 9.294854 9.125887 9.064682 29 C 6.313447 11.264522 8.093247 8.402058 8.370618 30 C 5.006579 10.010694 6.888921 7.019505 7.004375 31 C 8.181891 13.496686 10.540608 10.550578 10.481939 32 H 8.287624 5.793873 5.429306 5.613607 6.125595 33 H 4.976713 6.014260 5.568014 2.731049 3.430607 34 H 4.736275 2.554480 4.532870 2.450178 1.971182 35 H 8.039488 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414236 9.140204 7.660981 5.190522 5.092233 38 H 4.382367 10.826052 8.803654 7.130589 7.041772 39 H 6.736332 12.822211 10.463094 9.411839 9.314358 40 H 7.149936 11.628957 8.228967 9.037174 9.019207 41 H 4.963955 9.352672 5.950296 6.595649 6.613785 42 H 4.915892 6.231132 2.319026 3.301511 4.064145 43 H 3.897579 6.723786 3.877103 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002200 6.929590 6.025712 0.000000 10 N 15.552055 14.357199 13.523197 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516786 12 C 1.320105 2.205808 1.345778 6.787179 14.304056 13 C 3.592297 2.430270 1.440379 4.668423 12.104341 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484970 3.304203 2.947658 4.639154 12.053416 16 C 4.470652 3.855157 3.565074 5.562713 12.891940 17 C 5.183069 4.477089 4.553504 6.595232 13.669205 18 C 5.880434 4.693094 5.039287 6.837684 13.649330 19 C 5.869490 4.232944 4.611762 6.139572 12.896611 20 C 5.192120 3.494932 3.581879 5.041263 12.115032 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833799 4.842911 1.341949 8.896676 23 C 8.441604 7.955571 6.796509 2.303928 7.769450 24 C 8.857448 8.011279 6.991074 1.335947 6.853958 25 C 10.280557 9.321502 8.355860 2.435663 5.383672 26 C 11.270642 10.483973 9.437989 3.713745 4.829004 27 C 12.590901 11.707833 10.706649 4.855438 3.506360 28 C 13.002578 11.894536 11.009373 5.056437 2.591693 29 C 12.161919 10.889831 10.103831 4.214261 3.508034 30 C 10.792636 9.567364 8.752557 2.829886 4.828951 31 C 14.407081 13.246942 12.392109 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574544 13.992124 34 H 4.291799 4.220686 3.696656 5.770242 13.117498 35 H 6.712226 5.591918 6.049152 7.761970 14.317251 36 H 6.271096 4.752630 4.175315 2.554845 9.726227 37 H 9.156256 8.851449 7.640342 3.340646 7.706741 38 H 11.113743 10.541386 9.410486 4.073097 5.627620 39 H 13.385470 12.611203 11.562158 5.818471 3.488823 40 H 12.663996 11.238453 10.557997 4.853345 3.490832 41 H 10.203416 8.824250 8.115155 2.468837 5.647671 42 H 4.204827 2.496775 2.051474 4.772337 11.978531 43 H 3.976989 3.229433 2.076833 4.559674 11.819921 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177895 3.769913 2.560183 1.561687 0.000000 16 C 4.344723 3.973135 3.596001 2.563682 1.398170 17 C 4.845633 4.977198 4.736251 3.832180 2.395859 18 C 5.237752 5.729100 5.113543 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423971 22 C 6.825364 5.510704 3.564633 2.565756 3.608860 23 C 8.804514 7.156611 5.616307 4.720524 5.829730 24 C 9.012894 7.592363 5.670564 4.786021 5.750350 25 C 10.377929 9.017948 6.991403 6.156783 7.027242 26 C 11.482012 9.981373 8.108488 7.287300 8.231222 27 C 12.749630 11.305189 9.345258 8.548281 9.428762 28 C 13.017846 11.747968 9.605644 8.834280 9.585284 29 C 12.061895 10.948842 8.689729 7.934469 8.579962 30 C 10.717959 9.578859 7.348139 6.561051 7.249260 31 C 14.392291 13.156252 10.978670 10.229296 10.939759 32 H 1.081783 3.132121 4.452899 5.275256 4.931267 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495388 3.750669 3.837865 2.795669 2.181849 35 H 6.026685 6.687193 6.189189 5.445186 3.883816 36 H 5.947936 5.246376 2.895132 2.195067 2.666981 37 H 9.627930 7.871393 6.526560 5.665854 6.792148 38 H 11.451973 9.813914 8.151128 7.331647 8.366263 39 H 13.615021 12.087516 10.224977 9.434118 10.358059 40 H 12.455938 11.492472 9.144171 8.431194 8.955902 41 H 10.017086 9.040662 6.715351 5.953411 6.518801 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541182 4.669929 4.969506 4.268213 2.992808 22 C 4.481031 5.646664 6.066897 5.478810 4.284273 23 C 6.414609 7.601876 8.201538 7.777120 6.647636 24 C 6.526741 7.604438 7.972061 7.378916 6.293454 25 C 7.832307 8.819825 9.068327 8.414725 7.409749 26 C 8.944826 9.968006 10.311467 9.730013 8.716873 27 C 10.171533 11.131144 11.384041 10.758462 9.803432 28 C 10.415759 11.274369 11.356358 10.634834 9.762445 29 C 9.484568 10.279700 10.246066 9.450746 8.620335 30 C 8.159919 9.012825 9.046593 8.269319 7.368932 31 C 11.775598 12.585859 12.607007 11.865900 11.047036 32 H 5.000533 5.241933 5.486755 5.394265 5.087046 33 H 4.300710 5.449005 6.348564 6.246557 5.236244 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849474 4.837427 3.896306 2.686478 37 H 7.271922 8.465365 9.144290 8.791244 7.676330 38 H 8.983109 10.074691 10.556796 10.065828 9.009071 39 H 11.048368 12.031685 12.345761 11.764332 10.798274 40 H 9.906729 10.604599 10.430586 9.569043 8.830633 41 H 7.503163 8.288328 8.207334 7.353801 6.492457 42 H 4.066167 5.018248 5.097706 4.181060 2.926679 43 H 4.459005 5.692815 6.155334 5.497316 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105801 4.165189 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805807 9.843007 10.006240 11.351957 33 H 4.647362 5.272133 6.604460 7.213971 8.658966 34 H 3.873375 4.587910 6.222869 6.566112 7.934735 35 H 6.005539 7.060644 9.142084 8.880145 9.914658 36 H 1.085371 2.089700 4.455488 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202793 4.841568 2.712819 2.746668 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954507 6.191977 5.917821 4.623419 3.405013 41 H 4.477272 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888623 6.088780 5.900618 7.096789 43 H 2.770974 3.487065 5.207100 5.385785 6.700974 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487688 13.739101 13.958974 12.959256 11.629396 33 H 9.508139 10.859813 11.418611 10.730033 9.361360 34 H 8.930864 10.212499 10.597655 9.780828 8.437128 35 H 11.152574 12.179064 12.099135 10.973412 9.829072 36 H 6.252523 7.325336 7.314221 6.223265 4.923504 37 H 2.884886 4.218203 5.267038 5.308205 4.319904 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300930 9.451913 9.560801 8.541507 7.253608 43 H 7.710279 8.960955 9.317988 8.508396 7.182891 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837314 4.164441 0.000000 34 H 11.983925 5.223568 3.852245 0.000000 35 H 13.306119 6.127091 7.329626 4.260524 0.000000 36 H 8.631921 6.781918 5.425934 4.510729 5.821336 37 H 6.598483 10.682004 7.213107 6.970188 10.069012 38 H 4.576446 12.487366 9.237069 8.839047 11.425655 39 H 2.672267 14.623663 11.576070 11.020386 13.141228 40 H 2.674152 13.303218 11.360607 10.303519 11.100499 41 H 4.593662 10.882727 8.935296 7.895435 8.977393 42 H 10.884606 4.586778 3.829323 4.541475 6.136483 43 H 10.692824 5.131888 2.758351 4.519486 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607800 2.211024 0.000000 39 H 8.326332 4.659042 2.450595 0.000000 40 H 6.547821 6.333925 4.960889 4.306018 0.000000 41 H 4.114849 4.805124 4.303109 4.959284 2.478254 42 H 2.668561 7.062695 8.474489 10.385520 8.879450 43 H 3.314975 6.034980 7.673077 9.783384 9.040133 41 42 43 41 H 0.000000 42 H 6.513352 0.000000 43 H 6.670113 1.782829 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): 0.3167416 0.0585090 0.0553886 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 2805.6458793331 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1012. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2084 679. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1012. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3396 2693. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000230 0.000000072 0.000000194 2 9 -0.000001533 -0.000000487 0.000000724 3 9 -0.000000576 -0.000000189 -0.000000464 4 8 -0.000000540 -0.000000180 -0.000000006 5 1 -0.000000536 -0.000000167 0.000000274 6 7 -0.000001563 -0.000000496 -0.000000698 7 7 -0.000001154 -0.000000406 -0.000000817 8 7 -0.000001067 -0.000000334 -0.000000698 9 7 0.000000516 0.000000143 0.000000085 10 7 0.000002542 0.000000831 0.000000503 11 6 -0.000001540 -0.000000486 -0.000000851 12 6 -0.000001005 -0.000000387 -0.000000593 13 6 -0.000000578 -0.000000195 -0.000000621 14 6 -0.000000525 -0.000000182 -0.000000164 15 6 -0.000000775 -0.000000221 -0.000000017 16 6 -0.000001048 -0.000000330 0.000000271 17 6 -0.000001294 -0.000000440 0.000000450 18 6 -0.000001302 -0.000000446 0.000000286 19 6 -0.000001010 -0.000000280 0.000000042 20 6 -0.000000823 -0.000000288 -0.000000110 21 6 -0.000000131 -0.000000052 -0.000000093 22 6 0.000000209 0.000000102 -0.000000022 23 6 0.000000659 0.000000223 0.000000324 24 6 0.000000787 0.000000273 0.000000192 25 6 0.000001177 0.000000362 0.000000286 26 6 0.000001469 0.000000481 0.000000416 27 6 0.000001834 0.000000578 0.000000454 28 6 0.000001881 0.000000629 0.000000381 29 6 0.000001581 0.000000518 0.000000241 30 6 0.000001224 0.000000412 0.000000204 31 6 0.000002253 0.000000734 0.000000449 32 1 -0.000001808 -0.000000593 -0.000000926 33 1 -0.000000969 -0.000000312 -0.000000520 34 1 -0.000001045 -0.000000338 0.000000393 35 1 -0.000001476 -0.000000462 0.000000464 36 1 -0.000000083 -0.000000042 -0.000000245 37 1 0.000000845 0.000000285 0.000000426 38 1 0.000001432 0.000000469 0.000000474 39 1 0.000002051 0.000000668 0.000000583 40 1 0.000001636 0.000000530 0.000000188 41 1 0.000001002 0.000000326 0.000000086 42 1 -0.000000544 -0.000000188 -0.000000796 43 1 -0.000000400 -0.000000136 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002542 RMS 0.000000793 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 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= 3.50D-11 DEPred=-2.07D-12 R=-1.69D+01 Trust test=-1.69D+01 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-4.41094925D-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= 8.86365013D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A33 2.06355 0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 -0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 -0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00000 -0.00000 -2.86443 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 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0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04184 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00000 -0.00000 -2.17957 D44 1.01786 -0.00000 0.00000 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-3.10806 -0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08536 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06273 -0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00000 -0.00000 0.08284 D72 -3.11796 -0.00000 0.00000 -0.00001 -0.00001 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00000 -0.00000 0.01649 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 0.00001 0.00001 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09282 0.00000 0.00000 0.00005 0.00005 -3.09277 D80 0.04958 0.00000 0.00000 0.00005 0.00005 0.04963 D81 0.05907 0.00000 0.00000 0.00005 0.00005 0.05912 D82 -3.08172 0.00000 0.00000 0.00005 0.00005 -3.08167 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.823915D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200620 5.357082 7.722677 2 9 0 -0.350317 7.417685 1.470734 3 9 0 2.953036 10.149579 4.813955 4 8 0 2.730502 5.925538 5.047783 5 1 0 1.785850 5.732437 4.980416 6 7 0 5.157763 6.088611 1.631135 7 7 0 4.905918 8.150332 2.525109 8 7 0 4.746079 7.199307 3.470553 9 7 0 1.883073 7.727620 8.746274 10 7 0 -0.105853 9.147187 15.942168 11 6 0 5.151232 7.434024 1.443939 12 6 0 4.894556 5.980222 2.920185 13 6 0 4.414729 7.548947 4.827995 14 6 0 2.915048 7.316999 5.135230 15 6 0 2.014598 8.094482 4.123512 16 6 0 1.193861 7.391063 3.236680 17 6 0 0.433609 8.105367 2.323374 18 6 0 0.416645 9.500929 2.307400 19 6 0 1.256364 10.198357 3.160831 20 6 0 2.045563 9.486275 4.024503 21 6 0 2.563422 7.842090 6.471008 22 6 0 2.206537 7.121618 7.593469 23 6 0 1.769014 5.504593 9.340600 24 6 0 1.643026 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068316 26 6 0 1.069477 6.427818 12.128651 27 6 0 0.715408 6.893327 13.384785 28 6 0 0.558104 8.269104 13.595894 29 6 0 0.758853 9.171603 12.542464 30 6 0 1.112169 8.695744 11.291213 31 6 0 0.191990 8.753356 14.890247 32 1 0 5.338811 7.900874 0.486275 33 1 0 4.803946 5.067558 3.491073 34 1 0 1.168696 6.308316 3.199106 35 1 0 -0.299746 9.996177 1.651388 36 1 0 2.577574 8.920124 6.596196 37 1 0 1.618264 4.621559 9.947179 38 1 0 1.190752 5.359529 11.987098 39 1 0 0.561485 6.197750 14.202234 40 1 0 0.636686 10.236132 12.709716 41 1 0 1.268847 9.385405 10.469542 42 1 0 4.668677 8.597132 4.970099 43 1 0 4.999613 6.932006 5.514447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059757 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440849 4.571780 0.966537 0.000000 6 N 6.810779 5.668431 5.610938 4.194243 4.765956 7 N 6.491193 5.410775 3.612417 4.005749 4.648609 8 N 5.287127 5.479071 3.704570 2.858792 3.632402 9 N 2.601545 7.616928 4.740658 4.200532 4.262851 10 N 9.340489 14.576466 11.584417 11.709464 11.636111 11 C 7.241709 5.501639 4.854206 4.595994 5.169899 12 C 5.541618 5.628135 4.973872 3.035258 3.737646 13 C 4.252733 5.830446 2.983292 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525699 3.617749 2.362372 2.463963 2.523067 16 C 5.027406 2.346010 3.632067 2.790900 2.478327 17 C 6.310933 1.347013 4.090148 4.177293 3.810410 18 C 7.048352 2.372372 3.624479 5.064292 4.818845 19 C 6.718631 3.629048 2.369366 4.898026 4.851359 20 C 5.545337 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802822 2.867425 2.393043 2.697614 22 C 1.769270 6.641766 4.177500 2.861060 2.989122 23 C 1.680986 8.371755 6.593051 4.419268 4.366166 24 C 2.560208 8.510946 6.059647 4.890891 4.877312 25 C 3.989390 9.733965 7.067453 6.350242 6.312807 26 C 4.673175 10.797539 8.420456 7.290403 7.217618 27 C 6.051890 11.973110 9.437653 8.631502 8.551429 28 C 6.758136 12.188915 9.294855 9.125887 9.064685 29 C 6.313446 11.264533 8.093252 8.402058 8.370613 30 C 5.006579 10.010700 6.888925 7.019505 7.004369 31 C 8.181890 13.496720 10.540610 10.550577 10.481941 32 H 8.287619 5.793859 5.429311 5.613607 6.125597 33 H 4.976706 6.014258 5.568018 2.731052 3.430613 34 H 4.736286 2.554481 4.532870 2.450176 1.971187 35 H 8.039502 2.585308 4.539378 6.106390 5.797552 36 H 3.755838 6.090996 2.197479 3.374687 3.660453 37 H 2.414237 9.140228 7.660980 5.190522 5.092237 38 H 4.382365 10.826118 8.803647 7.130588 7.041790 39 H 6.736330 12.822275 10.463090 9.411839 9.314372 40 H 7.149935 11.628953 8.228974 9.037173 9.019198 41 H 4.963955 9.352656 5.950304 6.595649 6.613772 42 H 4.915884 6.231129 2.319030 3.301511 4.064145 43 H 3.897567 6.723783 3.877105 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002197 6.929587 6.025708 0.000000 10 N 15.552049 14.357195 13.523190 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516782 12 C 1.320104 2.205808 1.345778 6.787175 14.304049 13 C 3.592297 2.430270 1.440379 4.668417 12.104333 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484969 3.304201 2.947657 4.639162 12.053428 16 C 4.470646 3.855151 3.565069 5.562725 12.891961 17 C 5.183062 4.477083 4.553500 6.595247 13.669234 18 C 5.880429 4.693089 5.039284 6.837700 13.649361 19 C 5.869489 4.232942 4.611761 6.139583 12.896634 20 C 5.192121 3.494933 3.581881 5.041269 12.115045 21 C 5.764518 4.599175 3.765620 2.377565 9.926288 22 C 6.732479 5.833797 4.842907 1.341949 8.896676 23 C 8.441596 7.955565 6.796501 2.303928 7.769448 24 C 8.857442 8.011274 6.991067 1.335947 6.853958 25 C 10.280550 9.321496 8.355853 2.435663 5.383671 26 C 11.270625 10.483957 9.437969 3.713744 4.829004 27 C 12.590885 11.707818 10.706631 4.855437 3.506360 28 C 13.002572 11.894531 11.009366 5.056437 2.591693 29 C 12.161922 10.889836 10.103836 4.214263 3.508034 30 C 10.792640 9.567370 8.752562 2.829888 4.828951 31 C 14.407075 13.246938 12.392102 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955430 16.434181 33 H 2.151071 3.232179 2.132633 6.574539 13.992114 34 H 4.291790 4.220678 3.696649 5.770254 13.117518 35 H 6.712219 5.591912 6.049148 7.761988 14.317289 36 H 6.271098 4.752632 4.175316 2.554846 9.726230 37 H 9.156248 8.851442 7.640334 3.340646 7.706736 38 H 11.113717 10.541360 9.410455 4.073095 5.627621 39 H 13.385448 12.611182 11.562134 5.818470 3.488823 40 H 12.664006 11.238466 10.558009 4.853348 3.490832 41 H 10.203428 8.824268 8.115172 2.468841 5.647671 42 H 4.204827 2.496776 2.051474 4.772331 11.978522 43 H 3.976989 3.229433 2.076833 4.559664 11.819906 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769914 2.560183 1.561687 0.000000 16 C 4.344716 3.973132 3.595998 2.563681 1.398169 17 C 4.845625 4.977195 4.736248 3.832179 2.395859 18 C 5.237746 5.729098 5.113542 4.359839 2.798180 19 C 5.075358 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650665 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423973 22 C 6.825361 5.510700 3.564628 2.565755 3.608866 23 C 8.804508 7.156603 5.616297 4.720523 5.829738 24 C 9.012889 7.592356 5.670555 4.786020 5.750359 25 C 10.377924 9.017940 6.991394 6.156783 7.027252 26 C 11.481997 9.981354 8.108466 7.287298 8.231238 27 C 12.749616 11.305171 9.345238 8.548279 9.428778 28 C 13.017842 11.747960 9.605636 8.834281 9.585295 29 C 12.061900 10.948845 8.689734 7.934472 8.579967 30 C 10.717965 9.578863 7.348145 6.561054 7.249264 31 C 14.392286 13.156245 10.978663 10.229296 10.939771 32 H 1.081783 3.132121 4.452899 5.275256 4.931264 33 H 3.148258 1.080315 2.845372 3.366181 4.164458 34 H 4.495378 3.750663 3.837861 2.795668 2.181849 35 H 6.026677 6.687190 6.189188 5.445186 3.883816 36 H 5.947937 5.246378 2.895133 2.195067 2.666982 37 H 9.627924 7.871385 6.526551 5.665853 6.792155 38 H 11.451949 9.813885 8.151094 7.331642 8.366282 39 H 13.615001 12.087492 10.224949 9.434116 10.358078 40 H 12.455950 11.492483 9.144184 8.431199 8.955904 41 H 10.017101 9.040676 6.715370 5.953416 6.518798 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541186 4.669934 4.969510 4.268216 2.992809 22 C 4.481041 5.646675 6.066907 5.478817 4.284278 23 C 6.414624 7.601894 8.201555 7.777132 6.647643 24 C 6.526757 7.604458 7.972080 7.378930 6.293461 25 C 7.832325 8.819848 9.068351 8.414741 7.409759 26 C 8.944857 9.968047 10.311507 9.730041 8.716887 27 C 10.171563 11.131185 11.384082 10.758490 9.803447 28 C 10.415779 11.274396 11.356386 10.634854 9.762457 29 C 9.484576 10.279710 10.246078 9.450756 8.620342 30 C 8.159924 9.012831 9.046600 8.269326 7.368937 31 C 11.775619 12.585887 12.607037 11.865922 11.047049 32 H 5.000524 5.241923 5.486746 5.394261 5.087046 33 H 4.300709 5.449005 6.348564 6.246559 5.236247 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941958 4.849476 4.837429 3.896307 2.686478 37 H 7.271937 8.465384 9.144308 8.791256 7.676336 38 H 8.983148 10.074743 10.556846 10.065861 9.009087 39 H 11.048406 12.031736 12.345811 11.764366 10.798291 40 H 9.906729 10.604598 10.430587 9.569046 8.830637 41 H 7.503154 8.288315 8.207324 7.353795 6.492456 42 H 4.066165 5.018246 5.097705 4.181060 2.926680 43 H 4.459003 5.692813 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471990 5.548943 4.971854 3.755162 2.420694 30 C 5.105804 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743638 6.621182 5.691925 4.221625 32 H 6.597216 7.805805 9.843001 10.006235 11.351952 33 H 4.647363 5.272130 6.604451 7.213963 8.658957 34 H 3.873379 4.587919 6.222885 6.566127 7.934753 35 H 6.005544 7.060657 9.142105 8.880168 9.914687 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943585 38 H 6.202788 4.841565 2.712818 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954512 6.191980 5.917819 4.623419 3.405013 41 H 4.477278 3.778331 4.072515 2.667565 2.149516 42 H 2.693495 3.888618 6.088770 5.900609 7.096779 43 H 2.770972 3.487056 5.207084 5.385770 6.700959 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487675 13.739089 13.958970 12.959261 11.629402 33 H 9.508118 10.859793 11.418602 10.730034 9.361363 34 H 8.930896 10.212530 10.597675 9.780834 8.437132 35 H 11.152623 12.179115 12.099170 10.973427 9.829082 36 H 6.252520 7.325334 7.314223 6.223271 4.923509 37 H 2.884885 4.218200 5.267034 5.308200 4.319900 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300905 9.451890 9.560792 8.541513 7.253616 43 H 7.710244 8.960922 9.317973 8.508399 7.182897 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837305 4.164441 0.000000 34 H 11.983945 5.223557 3.852242 0.000000 35 H 13.306156 6.127080 7.329625 4.260525 0.000000 36 H 8.631924 6.781919 5.425936 4.510731 5.821339 37 H 6.598479 10.681998 7.213098 6.970205 10.069033 38 H 4.576446 12.487343 9.237037 8.839088 11.425716 39 H 2.672267 14.623646 11.576043 11.020425 13.141290 40 H 2.674152 13.303230 11.360616 10.303518 11.100500 41 H 4.593663 10.882741 8.935309 7.895425 8.977381 42 H 10.884597 4.586778 3.829323 4.541472 6.136482 43 H 10.692809 5.131888 2.758350 4.519482 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607794 2.211026 0.000000 39 H 8.326329 4.659040 2.450596 0.000000 40 H 6.547829 6.333919 4.960889 4.306018 0.000000 41 H 4.114859 4.805120 4.303109 4.959284 2.478255 42 H 2.668562 7.062686 8.474450 10.385489 8.879468 43 H 3.314976 6.034965 7.673025 9.783341 9.040148 41 42 43 41 H 0.000000 42 H 6.513378 0.000000 43 H 6.670138 1.782829 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): 0.3167422 0.0585090 0.0553885 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 2805.6456453937 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2164 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2735 1664. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000208 0.000000069 0.000000180 2 9 -0.000001523 -0.000000482 0.000000722 3 9 -0.000000600 -0.000000209 -0.000000449 4 8 -0.000000511 -0.000000162 -0.000000015 5 1 -0.000000563 -0.000000179 0.000000277 6 7 -0.000001369 -0.000000493 -0.000000703 7 7 -0.000001358 -0.000000396 -0.000000839 8 7 -0.000000810 -0.000000312 -0.000000682 9 7 0.000000515 0.000000193 0.000000052 10 7 0.000002552 0.000000827 0.000000487 11 6 -0.000001536 -0.000000534 -0.000000782 12 6 -0.000001325 -0.000000357 -0.000000676 13 6 -0.000000593 -0.000000193 -0.000000637 14 6 -0.000000468 -0.000000157 -0.000000201 15 6 -0.000000794 -0.000000273 0.000000009 16 6 -0.000001017 -0.000000330 0.000000313 17 6 -0.000001286 -0.000000384 0.000000424 18 6 -0.000001272 -0.000000373 0.000000361 19 6 -0.000001081 -0.000000420 -0.000000001 20 6 -0.000000766 -0.000000222 -0.000000180 21 6 -0.000000112 -0.000000029 -0.000000194 22 6 0.000000167 0.000000019 0.000000098 23 6 0.000000704 0.000000228 0.000000277 24 6 0.000000797 0.000000245 0.000000247 25 6 0.000001154 0.000000405 0.000000257 26 6 0.000001461 0.000000475 0.000000400 27 6 0.000001806 0.000000601 0.000000486 28 6 0.000001889 0.000000595 0.000000389 29 6 0.000001602 0.000000524 0.000000253 30 6 0.000001252 0.000000381 0.000000181 31 6 0.000002233 0.000000740 0.000000475 32 1 -0.000001801 -0.000000599 -0.000000915 33 1 -0.000000973 -0.000000328 -0.000000504 34 1 -0.000001052 -0.000000334 0.000000401 35 1 -0.000001467 -0.000000478 0.000000482 36 1 -0.000000084 -0.000000015 -0.000000229 37 1 0.000000843 0.000000270 0.000000416 38 1 0.000001407 0.000000466 0.000000484 39 1 0.000002042 0.000000669 0.000000576 40 1 0.000001644 0.000000537 0.000000191 41 1 0.000001013 0.000000329 0.000000090 42 1 -0.000000538 -0.000000178 -0.000000799 43 1 -0.000000389 -0.000000137 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002552 RMS 0.000000793 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 0.000000019 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= -6.37D-12 DEPred=-4.82D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-6.94617909D-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= 8.86365009D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 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2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 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0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00000 0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17956 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10032 -0.00000 0.00000 -0.00001 -0.00001 0.10032 D46 -3.03403 -0.00000 0.00000 -0.00000 -0.00000 -3.03404 D47 -1.94736 -0.00000 0.00000 -0.00001 -0.00001 -1.94737 D48 1.20147 -0.00000 0.00000 -0.00001 -0.00001 1.20146 D49 2.23810 -0.00000 0.00000 -0.00001 -0.00001 2.23809 D50 -0.89626 -0.00000 0.00000 -0.00001 -0.00001 -0.89627 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 -0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08536 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09277 -0.00000 0.00000 -0.00005 -0.00005 -3.09282 D80 0.04963 -0.00000 0.00000 -0.00005 -0.00005 0.04958 D81 0.05912 -0.00000 0.00000 -0.00005 -0.00005 0.05906 D82 -3.08167 -0.00000 0.00000 -0.00005 -0.00005 -3.08172 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13515 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.704900D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200642 5.357081 7.722681 2 9 0 -0.350337 7.417661 1.470764 3 9 0 2.953032 10.149579 4.813951 4 8 0 2.730526 5.925537 5.047786 5 1 0 1.785876 5.732429 4.980421 6 7 0 5.157764 6.088625 1.631123 7 7 0 4.905911 8.150344 2.525098 8 7 0 4.746083 7.199319 3.470543 9 7 0 1.883083 7.727619 8.746275 10 7 0 -0.105874 9.147195 15.942157 11 6 0 5.151225 7.434037 1.443927 12 6 0 4.894563 5.980235 2.920174 13 6 0 4.414740 7.548958 4.827987 14 6 0 2.915062 7.316998 5.135232 15 6 0 2.014599 8.094475 4.123519 16 6 0 1.193858 7.391050 3.236696 17 6 0 0.433593 8.105349 2.323396 18 6 0 0.416621 9.500910 2.307421 19 6 0 1.256344 10.198345 3.160843 20 6 0 2.045556 9.486268 4.024508 21 6 0 2.563438 7.842089 6.471010 22 6 0 2.206553 7.121617 7.593471 23 6 0 1.769029 5.504591 9.340601 24 6 0 1.643034 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069416 6.427816 12.128635 27 6 0 0.715342 6.893326 13.384767 28 6 0 0.558094 8.269108 13.595887 29 6 0 0.758904 9.171610 12.542471 30 6 0 1.112224 8.695748 11.291221 31 6 0 0.191974 8.753362 14.890237 32 1 0 5.338796 7.900888 0.486262 33 1 0 4.803961 5.067570 3.491064 34 1 0 1.168697 6.308303 3.199124 35 1 0 -0.299781 9.996153 1.651417 36 1 0 2.577587 8.920123 6.596197 37 1 0 1.618284 4.621557 9.947181 38 1 0 1.190644 5.359523 11.987073 39 1 0 0.561370 6.197748 14.202205 40 1 0 0.636779 10.236142 12.709732 41 1 0 1.268950 9.385411 10.469562 42 1 0 4.668681 8.597145 4.970089 43 1 0 4.999633 6.932022 5.514436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059741 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440845 4.571781 0.966537 0.000000 6 N 6.810786 5.668442 5.610934 4.194242 4.765952 7 N 6.491199 5.410785 3.612412 4.005749 4.648607 8 N 5.287134 5.479077 3.704566 2.858791 3.632399 9 N 2.601545 7.616908 4.740660 4.200533 4.262850 10 N 9.340491 14.576428 11.584414 11.709465 11.636108 11 C 7.241715 5.501651 4.854202 4.595993 5.169897 12 C 5.541624 5.628140 4.973867 3.035256 3.737641 13 C 4.252741 5.830449 2.983289 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525693 3.617749 2.362372 2.463963 2.523065 16 C 5.027395 2.346010 3.632066 2.790900 2.478323 17 C 6.310920 1.347013 4.090148 4.177294 3.810406 18 C 7.048340 2.372372 3.624479 5.064292 4.818842 19 C 6.718623 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641752 4.177502 2.861061 2.989122 23 C 1.680987 8.371731 6.593052 4.419268 4.366162 24 C 2.560208 8.510921 6.059648 4.890891 4.877309 25 C 3.989391 9.733936 7.067454 6.350243 6.312804 26 C 4.673176 10.797486 8.420459 7.290404 7.217607 27 C 6.051891 11.973056 9.437655 8.631502 8.551419 28 C 6.758137 12.188881 9.294854 9.125887 9.064682 29 C 6.313447 11.264521 8.093247 8.402058 8.370618 30 C 5.006579 10.010693 6.888921 7.019505 7.004376 31 C 8.181891 13.496683 10.540608 10.550578 10.481938 32 H 8.287624 5.793875 5.429306 5.613607 6.125595 33 H 4.976713 6.014260 5.568013 2.731048 3.430606 34 H 4.736274 2.554480 4.532870 2.450178 1.971182 35 H 8.039487 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414236 9.140203 7.660981 5.190522 5.092232 38 H 4.382367 10.826048 8.803654 7.130590 7.041771 39 H 6.736332 12.822207 10.463094 9.411839 9.314357 40 H 7.149936 11.628957 8.228966 9.037173 9.019208 41 H 4.963955 9.352673 5.950296 6.595649 6.613786 42 H 4.915892 6.231131 2.319026 3.301511 4.064145 43 H 3.897580 6.723786 3.877103 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002200 6.929590 6.025713 0.000000 10 N 15.552055 14.357199 13.523197 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787179 14.304057 13 C 3.592297 2.430270 1.440379 4.668424 12.104341 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484971 3.304203 2.947658 4.639154 12.053415 16 C 4.470652 3.855158 3.565074 5.562712 12.891938 17 C 5.183070 4.477090 4.553505 6.595230 13.669203 18 C 5.880435 4.693095 5.039288 6.837683 13.649327 19 C 5.869491 4.232944 4.611762 6.139572 12.896610 20 C 5.192120 3.494933 3.581879 5.041262 12.115031 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833800 4.842911 1.341949 8.896676 23 C 8.441604 7.955572 6.796509 2.303928 7.769450 24 C 8.857448 8.011280 6.991075 1.335947 6.853958 25 C 10.280557 9.321502 8.355861 2.435663 5.383672 26 C 11.270643 10.483974 9.437990 3.713745 4.829004 27 C 12.590901 11.707834 10.706650 4.855438 3.506360 28 C 13.002579 11.894536 11.009373 5.056437 2.591693 29 C 12.161919 10.889830 10.103831 4.214261 3.508034 30 C 10.792635 9.567363 8.752556 2.829886 4.828951 31 C 14.407082 13.246943 12.392110 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574543 13.992124 34 H 4.291799 4.220686 3.696656 5.770241 13.117496 35 H 6.712227 5.591919 6.049153 7.761969 14.317248 36 H 6.271097 4.752631 4.175315 2.554845 9.726227 37 H 9.156256 8.851449 7.640342 3.340646 7.706741 38 H 11.113745 10.541388 9.410488 4.073098 5.627620 39 H 13.385471 12.611205 11.562160 5.818471 3.488823 40 H 12.663995 11.238452 10.557996 4.853345 3.490833 41 H 10.203415 8.824249 8.115154 2.468837 5.647671 42 H 4.204827 2.496775 2.051474 4.772338 11.978531 43 H 3.976989 3.229433 2.076833 4.559674 11.819922 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344724 3.973135 3.596001 2.563682 1.398170 17 C 4.845634 4.977198 4.736251 3.832180 2.395859 18 C 5.237753 5.729100 5.113543 4.359839 2.798179 19 C 5.075361 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423971 22 C 6.825364 5.510703 3.564633 2.565756 3.608860 23 C 8.804514 7.156611 5.616307 4.720524 5.829730 24 C 9.012895 7.592363 5.670564 4.786021 5.750350 25 C 10.377929 9.017948 6.991404 6.156783 7.027241 26 C 11.482013 9.981374 8.108490 7.287300 8.231221 27 C 12.749631 11.305190 9.345260 8.548281 9.428761 28 C 13.017847 11.747968 9.605644 8.834280 9.585283 29 C 12.061895 10.948842 8.689729 7.934469 8.579961 30 C 10.717959 9.578858 7.348138 6.561051 7.249260 31 C 14.392291 13.156253 10.978671 10.229295 10.939758 32 H 1.081783 3.132121 4.452899 5.275256 4.931268 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495389 3.750669 3.837865 2.795669 2.181849 35 H 6.026687 6.687193 6.189190 5.445186 3.883816 36 H 5.947936 5.246376 2.895132 2.195067 2.666981 37 H 9.627930 7.871393 6.526560 5.665853 6.792147 38 H 11.451975 9.813916 8.151131 7.331648 8.366262 39 H 13.615022 12.087518 10.224979 9.434119 10.358057 40 H 12.455937 11.492471 9.144170 8.431194 8.955901 41 H 10.017085 9.040660 6.715349 5.953410 6.518801 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541182 4.669929 4.969505 4.268213 2.992807 22 C 4.481030 5.646663 6.066896 5.478809 4.284273 23 C 6.414608 7.601874 8.201537 7.777119 6.647636 24 C 6.526740 7.604437 7.972060 7.378916 6.293454 25 C 7.832306 8.819823 9.068326 8.414724 7.409749 26 C 8.944824 9.968003 10.311464 9.730012 8.716872 27 C 10.171531 11.131141 11.384038 10.758460 9.803431 28 C 10.415758 11.274367 11.356356 10.634832 9.762444 29 C 9.484567 10.279699 10.246065 9.450745 8.620335 30 C 8.159919 9.012824 9.046592 8.269318 7.368932 31 C 11.775597 12.585857 12.607004 11.865899 11.047035 32 H 5.000534 5.241935 5.486757 5.394266 5.087047 33 H 4.300710 5.449005 6.348564 6.246557 5.236244 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849474 4.837426 3.896305 2.686478 37 H 7.271921 8.465364 9.144289 8.791243 7.676329 38 H 8.983106 10.074688 10.556792 10.065826 9.009070 39 H 11.048366 12.031682 12.345757 11.764329 10.798272 40 H 9.906729 10.604599 10.430585 9.569042 8.830633 41 H 7.503163 8.288328 8.207335 7.353801 6.492458 42 H 4.066167 5.018248 5.097706 4.181059 2.926679 43 H 4.459005 5.692815 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105800 4.165189 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221626 32 H 6.597217 7.805808 9.843007 10.006240 11.351957 33 H 4.647362 5.272132 6.604460 7.213971 8.658966 34 H 3.873375 4.587909 6.222868 6.566110 7.934734 35 H 6.005538 7.060644 9.142082 8.880144 9.914656 36 H 1.085371 2.089700 4.455488 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712819 2.746668 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477272 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888624 6.088781 5.900619 7.096790 43 H 2.770974 3.487065 5.207101 5.385786 6.700975 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487689 13.739102 13.958974 12.959256 11.629396 33 H 9.508140 10.859814 11.418611 10.730032 9.361359 34 H 8.930862 10.212497 10.597654 9.780827 8.437127 35 H 11.152571 12.179061 12.099132 10.973411 9.829072 36 H 6.252523 7.325336 7.314221 6.223265 4.923503 37 H 2.884886 4.218203 5.267038 5.308205 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300933 9.451915 9.560802 8.541507 7.253608 43 H 7.710282 8.960957 9.317989 8.508396 7.182891 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837314 4.164441 0.000000 34 H 11.983923 5.223569 3.852244 0.000000 35 H 13.306116 6.127093 7.329626 4.260524 0.000000 36 H 8.631921 6.781919 5.425933 4.510729 5.821335 37 H 6.598484 10.682004 7.213107 6.970187 10.069010 38 H 4.576446 12.487368 9.237070 8.839044 11.425651 39 H 2.672267 14.623665 11.576071 11.020383 13.141223 40 H 2.674152 13.303217 11.360606 10.303519 11.100499 41 H 4.593663 10.882726 8.935294 7.895435 8.977394 42 H 10.884607 4.586778 3.829323 4.541475 6.136483 43 H 10.692825 5.131887 2.758352 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607800 2.211024 0.000000 39 H 8.326332 4.659042 2.450595 0.000000 40 H 6.547820 6.333925 4.960889 4.306018 0.000000 41 H 4.114848 4.805125 4.303109 4.959284 2.478254 42 H 2.668561 7.062696 8.474492 10.385523 8.879449 43 H 3.314974 6.034981 7.673081 9.783387 9.040131 41 42 43 41 H 0.000000 42 H 6.513351 0.000000 43 H 6.670111 1.782829 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): 0.3167416 0.0585091 0.0553886 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 2805.6459026619 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3014. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2630 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2314. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3256 379. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000235 0.000000076 0.000000208 2 9 -0.000001539 -0.000000491 0.000000724 3 9 -0.000000565 -0.000000181 -0.000000465 4 8 -0.000000552 -0.000000182 0.000000000 5 1 -0.000000530 -0.000000168 0.000000273 6 7 -0.000001625 -0.000000488 -0.000000707 7 7 -0.000001089 -0.000000418 -0.000000810 8 7 -0.000001148 -0.000000338 -0.000000693 9 7 0.000000520 0.000000135 0.000000085 10 7 0.000002539 0.000000832 0.000000507 11 6 -0.000001538 -0.000000479 -0.000000877 12 6 -0.000000905 -0.000000390 -0.000000567 13 6 -0.000000577 -0.000000199 -0.000000617 14 6 -0.000000538 -0.000000180 -0.000000166 15 6 -0.000000768 -0.000000221 -0.000000021 16 6 -0.000001053 -0.000000334 0.000000265 17 6 -0.000001294 -0.000000445 0.000000453 18 6 -0.000001306 -0.000000459 0.000000267 19 6 -0.000001002 -0.000000242 0.000000044 20 6 -0.000000843 -0.000000304 -0.000000089 21 6 -0.000000134 -0.000000055 -0.000000065 22 6 0.000000219 0.000000118 -0.000000048 23 6 0.000000645 0.000000221 0.000000328 24 6 0.000000776 0.000000274 0.000000176 25 6 0.000001188 0.000000352 0.000000297 26 6 0.000001472 0.000000487 0.000000420 27 6 0.000001836 0.000000577 0.000000452 28 6 0.000001878 0.000000636 0.000000384 29 6 0.000001575 0.000000515 0.000000244 30 6 0.000001217 0.000000421 0.000000211 31 6 0.000002263 0.000000728 0.000000430 32 1 -0.000001811 -0.000000591 -0.000000928 33 1 -0.000000967 -0.000000309 -0.000000523 34 1 -0.000001043 -0.000000336 0.000000391 35 1 -0.000001476 -0.000000461 0.000000463 36 1 -0.000000084 -0.000000047 -0.000000249 37 1 0.000000847 0.000000287 0.000000431 38 1 0.000001436 0.000000464 0.000000470 39 1 0.000002053 0.000000669 0.000000581 40 1 0.000001635 0.000000528 0.000000187 41 1 0.000001000 0.000000325 0.000000087 42 1 -0.000000545 -0.000000191 -0.000000794 43 1 -0.000000402 -0.000000135 -0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002539 RMS 0.000000793 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 0.000000022 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= -4.27D-11 DEPred=-5.70D-12 R= 7.49D+00 Trust test= 7.49D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.04197135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365014D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00001 -0.00001 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00001 -0.00001 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 -0.00000 -0.00000 3.10572 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 -0.00000 -0.00000 -1.31345 D24 2.85453 -0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00001 -0.00001 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00001 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0.00007 0.00007 0.05913 D82 -3.08172 0.00000 0.00000 0.00007 0.00007 -3.08166 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-9.709739D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200613 5.357083 7.722676 2 9 0 -0.350311 7.417692 1.470724 3 9 0 2.953037 10.149580 4.813957 4 8 0 2.730494 5.925539 5.047782 5 1 0 1.785842 5.732440 4.980414 6 7 0 5.157762 6.088607 1.631139 7 7 0 4.905920 8.150328 2.525113 8 7 0 4.746077 7.199303 3.470556 9 7 0 1.883070 7.727621 8.746274 10 7 0 -0.105847 9.147184 15.942172 11 6 0 5.151235 7.434019 1.443943 12 6 0 4.894553 5.980218 2.920188 13 6 0 4.414726 7.548944 4.827997 14 6 0 2.915043 7.316999 5.135230 15 6 0 2.014597 8.094484 4.123510 16 6 0 1.193862 7.391067 3.236675 17 6 0 0.433614 8.105373 2.323367 18 6 0 0.416652 9.500935 2.307393 19 6 0 1.256370 10.198361 3.160827 20 6 0 2.045565 9.486277 4.024502 21 6 0 2.563417 7.842091 6.471007 22 6 0 2.206532 7.121619 7.593469 23 6 0 1.769010 5.504593 9.340599 24 6 0 1.643023 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068317 26 6 0 1.069496 6.427819 12.128656 27 6 0 0.715429 6.893327 13.384791 28 6 0 0.558107 8.269103 13.595896 29 6 0 0.758837 9.171601 12.542462 30 6 0 1.112151 8.695742 11.291210 31 6 0 0.191995 8.753354 14.890250 32 1 0 5.338816 7.900869 0.486279 33 1 0 4.803940 5.067554 3.491076 34 1 0 1.168695 6.308321 3.199101 35 1 0 -0.299736 9.996185 1.651379 36 1 0 2.577570 8.920124 6.596195 37 1 0 1.618258 4.621560 9.947179 38 1 0 1.190787 5.359531 11.987106 39 1 0 0.561521 6.197751 14.202244 40 1 0 0.636656 10.236129 12.709712 41 1 0 1.268815 9.385403 10.469536 42 1 0 4.668676 8.597128 4.970103 43 1 0 4.999607 6.932001 5.514451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059762 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798737 4.440850 4.571780 0.966537 0.000000 6 N 6.810777 5.668428 5.610940 4.194243 4.765957 7 N 6.491192 5.410773 3.612419 4.005749 4.648610 8 N 5.287125 5.479069 3.704572 2.858792 3.632403 9 N 2.601546 7.616934 4.740658 4.200532 4.262852 10 N 9.340489 14.576478 11.584418 11.709464 11.636112 11 C 7.241707 5.501635 4.854208 4.595993 5.169900 12 C 5.541615 5.628133 4.973874 3.035259 3.737648 13 C 4.252730 5.830445 2.983293 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525701 3.617749 2.362372 2.463963 2.523067 16 C 5.027410 2.346010 3.632067 2.790899 2.478328 17 C 6.310937 1.347013 4.090148 4.177293 3.810411 18 C 7.048356 2.372372 3.624479 5.064292 4.818846 19 C 6.718634 3.629049 2.369366 4.898025 4.851360 20 C 5.545339 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802823 2.867425 2.393043 2.697613 22 C 1.769270 6.641770 4.177500 2.861060 2.989122 23 C 1.680986 8.371762 6.593050 4.419267 4.366167 24 C 2.560208 8.510954 6.059646 4.890890 4.877313 25 C 3.989390 9.733974 7.067453 6.350242 6.312808 26 C 4.673175 10.797556 8.420455 7.290403 7.217622 27 C 6.051889 11.973127 9.437652 8.631502 8.551433 28 C 6.758136 12.188926 9.294856 9.125887 9.064685 29 C 6.313446 11.264537 8.093253 8.402058 8.370611 30 C 5.006579 10.010702 6.888927 7.019505 7.004367 31 C 8.181889 13.496731 10.540611 10.550577 10.481942 32 H 8.287617 5.793855 5.429312 5.613606 6.125598 33 H 4.976703 6.014257 5.568020 2.731053 3.430615 34 H 4.736290 2.554481 4.532870 2.450176 1.971189 35 H 8.039506 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197478 3.374687 3.660453 37 H 2.414237 9.140236 7.660980 5.190522 5.092238 38 H 4.382364 10.826140 8.803645 7.130588 7.041796 39 H 6.736330 12.822296 10.463089 9.411839 9.314377 40 H 7.149935 11.628952 8.228977 9.037173 9.019195 41 H 4.963955 9.352650 5.950306 6.595648 6.613767 42 H 4.915882 6.231128 2.319031 3.301511 4.064145 43 H 3.897563 6.723782 3.877106 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929586 6.025707 0.000000 10 N 15.552046 14.357193 13.523188 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005695 15.516781 12 C 1.320104 2.205808 1.345778 6.787174 14.304046 13 C 3.592297 2.430270 1.440379 4.668415 12.104331 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484969 3.304200 2.947657 4.639164 12.053433 16 C 4.470644 3.855149 3.565067 5.562730 12.891968 17 C 5.183060 4.477080 4.553498 6.595252 13.669244 18 C 5.880427 4.693087 5.039283 6.837705 13.649371 19 C 5.869488 4.232941 4.611761 6.139587 12.896642 20 C 5.192121 3.494933 3.581881 5.041271 12.115049 21 C 5.764517 4.599175 3.765619 2.377565 9.926288 22 C 6.732478 5.833796 4.842906 1.341949 8.896676 23 C 8.441593 7.955562 6.796498 2.303928 7.769448 24 C 8.857440 8.011272 6.991064 1.335947 6.853958 25 C 10.280548 9.321495 8.355850 2.435663 5.383671 26 C 11.270619 10.483951 9.437963 3.713744 4.829004 27 C 12.590880 11.707813 10.706625 4.855437 3.506360 28 C 13.002570 11.894529 11.009363 5.056437 2.591693 29 C 12.161923 10.889838 10.103837 4.214264 3.508034 30 C 10.792641 9.567373 8.752564 2.829889 4.828951 31 C 14.407073 13.246937 12.392100 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955429 16.434180 33 H 2.151071 3.232179 2.132633 6.574538 13.992111 34 H 4.291787 4.220675 3.696647 5.770258 13.117525 35 H 6.712217 5.591910 6.049147 7.761994 14.317302 36 H 6.271098 4.752632 4.175317 2.554846 9.726231 37 H 9.156246 8.851440 7.640331 3.340645 7.706734 38 H 11.113708 10.541351 9.410445 4.073094 5.627621 39 H 13.385441 12.611175 11.562125 5.818470 3.488823 40 H 12.664009 11.238471 10.558014 4.853349 3.490832 41 H 10.203433 8.824274 8.115178 2.468842 5.647671 42 H 4.204827 2.496776 2.051474 4.772329 11.978520 43 H 3.976989 3.229433 2.076833 4.559660 11.819901 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769914 2.560183 1.561687 0.000000 16 C 4.344713 3.973131 3.595997 2.563681 1.398169 17 C 4.845622 4.977194 4.736247 3.832179 2.395859 18 C 5.237743 5.729098 5.113541 4.359839 2.798180 19 C 5.075357 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825360 5.510699 3.564626 2.565755 3.608867 23 C 8.804505 7.156600 5.616294 4.720523 5.829740 24 C 9.012887 7.592353 5.670552 4.786020 5.750362 25 C 10.377922 9.017938 6.991391 6.156783 7.027255 26 C 11.481992 9.981347 8.108459 7.287297 8.231243 27 C 12.749611 11.305165 9.345231 8.548278 9.428783 28 C 13.017840 11.747957 9.605633 8.834281 9.585299 29 C 12.061902 10.948846 8.689735 7.934473 8.579969 30 C 10.717967 9.578864 7.348147 6.561055 7.249265 31 C 14.392285 13.156242 10.978660 10.229297 10.939775 32 H 1.081783 3.132121 4.452899 5.275256 4.931264 33 H 3.148258 1.080315 2.845372 3.366181 4.164459 34 H 4.495375 3.750661 3.837859 2.795668 2.181848 35 H 6.026674 6.687189 6.189187 5.445186 3.883816 36 H 5.947938 5.246378 2.895134 2.195067 2.666982 37 H 9.627921 7.871382 6.526548 5.665853 6.792158 38 H 11.451941 9.813875 8.151083 7.331640 8.366288 39 H 13.614994 12.087484 10.224940 9.434115 10.358084 40 H 12.455954 11.492486 9.144189 8.431200 8.955905 41 H 10.017106 9.040681 6.715377 5.953418 6.518797 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541187 4.669936 4.969512 4.268217 2.992810 22 C 4.481044 5.646679 6.066911 5.478820 4.284279 23 C 6.414629 7.601900 8.201561 7.777136 6.647645 24 C 6.526762 7.604464 7.972087 7.378934 6.293464 25 C 7.832331 8.819855 9.068358 8.414747 7.409762 26 C 8.944867 9.968060 10.311520 9.730050 8.716891 27 C 10.171573 11.131198 11.384096 10.758500 9.803452 28 C 10.415786 11.274405 11.356396 10.634861 9.762461 29 C 9.484578 10.279713 10.246081 9.450759 8.620344 30 C 8.159926 9.012832 9.046602 8.269328 7.368938 31 C 11.775626 12.585896 12.607047 11.865930 11.047053 32 H 5.000521 5.241919 5.486744 5.394260 5.087046 33 H 4.300709 5.449004 6.348564 6.246559 5.236248 34 H 1.083690 2.129942 3.399044 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837430 3.896308 2.686478 37 H 7.271942 8.465391 9.144314 8.791260 7.676338 38 H 8.983161 10.074761 10.556863 10.065872 9.009092 39 H 11.048419 12.031753 12.345828 11.764377 10.798297 40 H 9.906729 10.604598 10.430587 9.569047 8.830638 41 H 7.503151 8.288311 8.207320 7.353794 6.492456 42 H 4.066164 5.018245 5.097705 4.181059 2.926680 43 H 4.459002 5.692812 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726746 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621181 5.691925 4.221625 32 H 6.597216 7.805804 9.842999 10.006233 11.351951 33 H 4.647363 5.272128 6.604447 7.213960 8.658954 34 H 3.873380 4.587922 6.222890 6.566132 7.934758 35 H 6.005546 7.060661 9.142111 8.880176 9.914696 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943585 38 H 6.202787 4.841564 2.712818 2.746666 2.167436 39 H 8.153739 6.872808 5.057082 4.651609 3.403793 40 H 6.954513 6.191980 5.917818 4.623419 3.405013 41 H 4.477280 3.778332 4.072515 2.667565 2.149516 42 H 2.693495 3.888616 6.088767 5.900606 7.096776 43 H 2.770972 3.487053 5.207078 5.385765 6.700953 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487670 13.739085 13.958969 12.959263 11.629404 33 H 9.508111 10.859787 11.418599 10.730035 9.361364 34 H 8.930906 10.212540 10.597681 9.780836 8.437133 35 H 11.152639 12.179131 12.099181 10.973431 9.829085 36 H 6.252519 7.325334 7.314224 6.223272 4.923511 37 H 2.884884 4.218199 5.267032 5.308199 4.319899 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300897 9.451883 9.560789 8.541516 7.253619 43 H 7.710233 8.960912 9.317968 8.508401 7.182899 31 32 33 34 35 31 C 0.000000 32 H 15.319623 0.000000 33 H 12.837301 4.164441 0.000000 34 H 11.983952 5.223554 3.852241 0.000000 35 H 13.306168 6.127077 7.329625 4.260525 0.000000 36 H 8.631924 6.781919 5.425936 4.510732 5.821340 37 H 6.598477 10.681996 7.213095 6.970210 10.069041 38 H 4.576446 12.487336 9.237026 8.839102 11.425737 39 H 2.672267 14.623640 11.576034 11.020437 13.141311 40 H 2.674152 13.303234 11.360619 10.303517 11.100501 41 H 4.593663 10.882746 8.935313 7.895422 8.977377 42 H 10.884594 4.586778 3.829322 4.541470 6.136481 43 H 10.692804 5.131888 2.758350 4.519481 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607792 2.211026 0.000000 39 H 8.326328 4.659039 2.450596 0.000000 40 H 6.547832 6.333918 4.960889 4.306018 0.000000 41 H 4.114862 4.805119 4.303109 4.959284 2.478255 42 H 2.668563 7.062682 8.474437 10.385479 8.879474 43 H 3.314976 6.034960 7.673007 9.783326 9.040154 41 42 43 41 H 0.000000 42 H 6.513386 0.000000 43 H 6.670147 1.782829 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): 0.3167424 0.0585090 0.0553884 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 2805.6455680547 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1697 178. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2735 1664. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000203 0.000000068 0.000000175 2 9 -0.000001519 -0.000000481 0.000000722 3 9 -0.000000607 -0.000000214 -0.000000445 4 8 -0.000000501 -0.000000158 -0.000000019 5 1 -0.000000570 -0.000000180 0.000000278 6 7 -0.000001317 -0.000000494 -0.000000698 7 7 -0.000001414 -0.000000386 -0.000000845 8 7 -0.000000737 -0.000000308 -0.000000685 9 7 0.000000512 0.000000202 0.000000047 10 7 0.000002556 0.000000825 0.000000481 11 6 -0.000001537 -0.000000546 -0.000000759 12 6 -0.000001414 -0.000000354 -0.000000699 13 6 -0.000000597 -0.000000193 -0.000000642 14 6 -0.000000454 -0.000000151 -0.000000211 15 6 -0.000000798 -0.000000289 0.000000017 16 6 -0.000001011 -0.000000328 0.000000321 17 6 -0.000001284 -0.000000371 0.000000421 18 6 -0.000001267 -0.000000360 0.000000380 19 6 -0.000001098 -0.000000450 -0.000000012 20 6 -0.000000748 -0.000000207 -0.000000199 21 6 -0.000000109 -0.000000023 -0.000000220 22 6 0.000000155 -0.000000003 0.000000128 23 6 0.000000717 0.000000230 0.000000266 24 6 0.000000808 0.000000241 0.000000261 25 6 0.000001144 0.000000415 0.000000248 26 6 0.000001458 0.000000473 0.000000394 27 6 0.000001800 0.000000599 0.000000492 28 6 0.000001892 0.000000584 0.000000387 29 6 0.000001610 0.000000530 0.000000249 30 6 0.000001259 0.000000371 0.000000173 31 6 0.000002223 0.000000747 0.000000497 32 1 -0.000001799 -0.000000599 -0.000000913 33 1 -0.000000974 -0.000000332 -0.000000501 34 1 -0.000001054 -0.000000333 0.000000403 35 1 -0.000001465 -0.000000481 0.000000486 36 1 -0.000000083 -0.000000009 -0.000000224 37 1 0.000000841 0.000000268 0.000000411 38 1 0.000001401 0.000000468 0.000000487 39 1 0.000002039 0.000000669 0.000000576 40 1 0.000001646 0.000000540 0.000000192 41 1 0.000001016 0.000000330 0.000000091 42 1 -0.000000538 -0.000000176 -0.000000800 43 1 -0.000000386 -0.000000137 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002556 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000027 Search for a local minimum. Step number 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 DE= 3.77D-11 DEPred=-9.71D-12 R=-3.89D+00 Trust test=-3.89D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.53340945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46330 0.53670 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 -0.00000 0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 0.00000 3.17660 R3 2.54549 -0.00000 -0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 -0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 0.00000 2.49464 R9 2.55208 -0.00000 -0.00000 0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 -0.00000 0.00000 2.52457 R15 2.19595 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 -0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 -0.00000 0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 -0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 -0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 -0.00000 0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 -0.00000 0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 -0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 -0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 -0.00000 0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 0.00000 -0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04870 0.00000 -0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 -0.00000 0.00000 1.90737 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 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0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 -0.00000 0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13931 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 -0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 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=-9.364918D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200629 5.357082 7.722679 2 9 0 -0.350325 7.417675 1.470746 3 9 0 2.953034 10.149579 4.813953 4 8 0 2.730512 5.925538 5.047784 5 1 0 1.785860 5.732434 4.980418 6 7 0 5.157763 6.088616 1.631130 7 7 0 4.905915 8.150337 2.525105 8 7 0 4.746080 7.199312 3.470549 9 7 0 1.883077 7.727620 8.746274 10 7 0 -0.105862 9.147190 15.942164 11 6 0 5.151229 7.434029 1.443934 12 6 0 4.894558 5.980227 2.920181 13 6 0 4.414733 7.548952 4.827992 14 6 0 2.915053 7.316999 5.135231 15 6 0 2.014598 8.094479 4.123515 16 6 0 1.193860 7.391058 3.236687 17 6 0 0.433603 8.105360 2.323383 18 6 0 0.416635 9.500922 2.307408 19 6 0 1.256356 10.198352 3.160836 20 6 0 2.045560 9.486272 4.024505 21 6 0 2.563428 7.842090 6.471008 22 6 0 2.206543 7.121618 7.593470 23 6 0 1.769020 5.504592 9.340600 24 6 0 1.643029 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069453 6.427817 12.128645 27 6 0 0.715382 6.893326 13.384778 28 6 0 0.558100 8.269106 13.595891 29 6 0 0.758873 9.171606 12.542467 30 6 0 1.112190 8.695745 11.291216 31 6 0 0.191984 8.753358 14.890243 32 1 0 5.338805 7.900879 0.486270 33 1 0 4.803951 5.067563 3.491070 34 1 0 1.168696 6.308311 3.199113 35 1 0 -0.299760 9.996168 1.651399 36 1 0 2.577579 8.920124 6.596196 37 1 0 1.618272 4.621558 9.947180 38 1 0 1.190710 5.359527 11.987088 39 1 0 0.561440 6.197749 14.202223 40 1 0 0.636722 10.236136 12.709722 41 1 0 1.268887 9.385407 10.469550 42 1 0 4.668679 8.597138 4.970095 43 1 0 4.999621 6.932012 5.514443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059751 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440847 4.571781 0.966537 0.000000 6 N 6.810782 5.668435 5.610937 4.194242 4.765954 7 N 6.491196 5.410779 3.612415 4.005749 4.648608 8 N 5.287130 5.479073 3.704568 2.858792 3.632401 9 N 2.601545 7.616920 4.740659 4.200533 4.262851 10 N 9.340490 14.576451 11.584416 11.709464 11.636110 11 C 7.241711 5.501644 4.854205 4.595993 5.169898 12 C 5.541620 5.628137 4.973870 3.035257 3.737644 13 C 4.252736 5.830447 2.983291 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525697 3.617749 2.362372 2.463963 2.523066 16 C 5.027402 2.346010 3.632067 2.790900 2.478325 17 C 6.310928 1.347013 4.090148 4.177293 3.810409 18 C 7.048347 2.372372 3.624479 5.064292 4.818844 19 C 6.718628 3.629048 2.369366 4.898026 4.851359 20 C 5.545336 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802820 2.867426 2.393043 2.697614 22 C 1.769270 6.641761 4.177501 2.861060 2.989122 23 C 1.680987 8.371746 6.593051 4.419268 4.366164 24 C 2.560208 8.510936 6.059648 4.890891 4.877311 25 C 3.989390 9.733953 7.067453 6.350243 6.312806 26 C 4.673176 10.797518 8.420457 7.290403 7.217614 27 C 6.051890 11.973089 9.437654 8.631502 8.551425 28 C 6.758137 12.188902 9.294855 9.125887 9.064683 29 C 6.313447 11.264528 8.093250 8.402058 8.370615 30 C 5.006579 10.010697 6.888924 7.019505 7.004372 31 C 8.181890 13.496705 10.540609 10.550577 10.481940 32 H 8.287621 5.793866 5.429309 5.613607 6.125596 33 H 4.976708 6.014258 5.568016 2.731050 3.430610 34 H 4.736282 2.554480 4.532870 2.450177 1.971185 35 H 8.039496 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197480 3.374687 3.660454 37 H 2.414237 9.140218 7.660980 5.190522 5.092235 38 H 4.382366 10.826090 8.803650 7.130589 7.041782 39 H 6.736331 12.822248 10.463092 9.411839 9.314366 40 H 7.149936 11.628954 8.228971 9.037173 9.019202 41 H 4.963955 9.352662 5.950301 6.595649 6.613777 42 H 4.915888 6.231130 2.319028 3.301511 4.064145 43 H 3.897572 6.723784 3.877104 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929588 6.025710 0.000000 10 N 15.552051 14.357197 13.523193 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516784 12 C 1.320105 2.205808 1.345778 6.787177 14.304052 13 C 3.592297 2.430270 1.440379 4.668420 12.104336 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639158 12.053423 16 C 4.470648 3.855154 3.565071 5.562720 12.891952 17 C 5.183065 4.477085 4.553502 6.595241 13.669222 18 C 5.880431 4.693091 5.039286 6.837693 13.649348 19 C 5.869490 4.232943 4.611762 6.139579 12.896625 20 C 5.192121 3.494933 3.581880 5.041266 12.115039 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732480 5.833798 4.842909 1.341949 8.896676 23 C 8.441599 7.955567 6.796504 2.303928 7.769449 24 C 8.857444 8.011276 6.991070 1.335947 6.853958 25 C 10.280553 9.321499 8.355856 2.435663 5.383672 26 C 11.270632 10.483963 9.437977 3.713745 4.829004 27 C 12.590891 11.707824 10.706638 4.855438 3.506360 28 C 13.002574 11.894533 11.009369 5.056437 2.591693 29 C 12.161921 10.889834 10.103834 4.214262 3.508034 30 C 10.792638 9.567368 8.752560 2.829887 4.828951 31 C 14.407077 13.246940 12.392105 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574541 13.992118 34 H 4.291793 4.220681 3.696652 5.770249 13.117510 35 H 6.712223 5.591915 6.049150 7.761980 14.317273 36 H 6.271097 4.752631 4.175316 2.554845 9.726229 37 H 9.156251 8.851445 7.640337 3.340646 7.706738 38 H 11.113728 10.541371 9.410468 4.073096 5.627621 39 H 13.385457 12.611191 11.562144 5.818471 3.488823 40 H 12.664001 11.238461 10.558004 4.853347 3.490832 41 H 10.203423 8.824261 8.115165 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772334 11.978526 43 H 3.976989 3.229433 2.076833 4.559668 11.819912 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177895 3.769913 2.560183 1.561687 0.000000 16 C 4.344719 3.973133 3.595999 2.563682 1.398170 17 C 4.845629 4.977196 4.736249 3.832180 2.395859 18 C 5.237749 5.729099 5.113542 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825362 5.510701 3.564630 2.565755 3.608863 23 C 8.804510 7.156606 5.616301 4.720523 5.829735 24 C 9.012891 7.592358 5.670558 4.786020 5.750355 25 C 10.377926 9.017943 6.991398 6.156783 7.027248 26 C 11.482003 9.981361 8.108475 7.287299 8.231231 27 C 12.749622 11.305179 9.345247 8.548280 9.428771 28 C 13.017844 11.747963 9.605639 8.834280 9.585291 29 C 12.061898 10.948844 8.689732 7.934471 8.579965 30 C 10.717963 9.578861 7.348142 6.561053 7.249262 31 C 14.392288 13.156248 10.978666 10.229296 10.939766 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495382 3.750665 3.837862 2.795669 2.181849 35 H 6.026681 6.687192 6.189188 5.445186 3.883816 36 H 5.947937 5.246377 2.895133 2.195067 2.666981 37 H 9.627926 7.871388 6.526554 5.665853 6.792152 38 H 11.451959 9.813897 8.151108 7.331644 8.366274 39 H 13.615009 12.087502 10.224961 9.434117 10.358070 40 H 12.455945 11.492478 9.144179 8.431197 8.955903 41 H 10.017095 9.040670 6.715362 5.953414 6.518799 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541184 4.669932 4.969508 4.268215 2.992809 22 C 4.481037 5.646670 6.066903 5.478814 4.284276 23 C 6.414618 7.601886 8.201548 7.777127 6.647640 24 C 6.526750 7.604450 7.972072 7.378924 6.293459 25 C 7.832317 8.819838 9.068341 8.414734 7.409755 26 C 8.944844 9.968030 10.311490 9.730029 8.716881 27 C 10.171551 11.131168 11.384065 10.758478 9.803441 28 C 10.415771 11.274385 11.356374 10.634846 9.762452 29 C 9.484572 10.279706 10.246072 9.450751 8.620339 30 C 8.159922 9.012828 9.046597 8.269323 7.368935 31 C 11.775610 12.585875 12.607024 11.865913 11.047043 32 H 5.000528 5.241928 5.486751 5.394263 5.087047 33 H 4.300709 5.449005 6.348564 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941958 4.849475 4.837428 3.896307 2.686478 37 H 7.271930 8.465376 9.144300 8.791250 7.676333 38 H 8.983132 10.074722 10.556825 10.065847 9.009080 39 H 11.048390 12.031715 12.345790 11.764352 10.798284 40 H 9.906729 10.604599 10.430586 9.569045 8.830635 41 H 7.503157 8.288320 8.207328 7.353798 6.492457 42 H 4.066165 5.018247 5.097705 4.181059 2.926679 43 H 4.459004 5.692814 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165190 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805806 9.843004 10.006237 11.351954 33 H 4.647362 5.272130 6.604454 7.213966 8.658960 34 H 3.873377 4.587915 6.222878 6.566121 7.934745 35 H 6.005542 7.060652 9.142096 8.880159 9.914675 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202791 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872809 5.057083 4.651610 3.403793 40 H 6.954510 6.191979 5.917820 4.623419 3.405013 41 H 4.477276 3.778330 4.072516 2.667565 2.149516 42 H 2.693496 3.888620 6.088775 5.900613 7.096783 43 H 2.770973 3.487060 5.207090 5.385777 6.700965 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487681 13.739094 13.958972 12.959259 11.629400 33 H 9.508126 10.859801 11.418605 10.730033 9.361361 34 H 8.930882 10.212517 10.597666 9.780831 8.437130 35 H 11.152602 12.179093 12.099155 10.973420 9.829078 36 H 6.252521 7.325335 7.314223 6.223268 4.923507 37 H 2.884885 4.218202 5.267035 5.308202 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300916 9.451900 9.560796 8.541511 7.253613 43 H 7.710259 8.960936 9.317979 8.508398 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837308 4.164441 0.000000 34 H 11.983936 5.223562 3.852242 0.000000 35 H 13.306140 6.127086 7.329625 4.260525 0.000000 36 H 8.631923 6.781919 5.425935 4.510730 5.821337 37 H 6.598481 10.682000 7.213101 6.970198 10.069024 38 H 4.576446 12.487353 9.237049 8.839071 11.425691 39 H 2.672267 14.623653 11.576054 11.020408 13.141264 40 H 2.674152 13.303225 11.360612 10.303518 11.100500 41 H 4.593663 10.882735 8.935303 7.895429 8.977386 42 H 10.884601 4.586778 3.829323 4.541473 6.136482 43 H 10.692815 5.131888 2.758351 4.519484 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607796 2.211025 0.000000 39 H 8.326331 4.659041 2.450596 0.000000 40 H 6.547825 6.333922 4.960889 4.306018 0.000000 41 H 4.114855 4.805122 4.303109 4.959284 2.478255 42 H 2.668562 7.062690 8.474467 10.385502 8.879461 43 H 3.314975 6.034971 7.673047 9.783359 9.040142 41 42 43 41 H 0.000000 42 H 6.513367 0.000000 43 H 6.670127 1.782829 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): 0.3167420 0.0585090 0.0553885 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 2805.6457484755 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1476. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3004 2915. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2491 1755. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 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 0.000000221 0.000000071 0.000000190 2 9 -0.000001530 -0.000000486 0.000000723 3 9 -0.000000594 -0.000000202 -0.000000464 4 8 -0.000000534 -0.000000177 -0.000000009 5 1 -0.000000543 -0.000000171 0.000000276 6 7 -0.000001490 -0.000000502 -0.000000703 7 7 -0.000001230 -0.000000404 -0.000000823 8 7 -0.000000970 -0.000000330 -0.000000693 9 7 0.000000519 0.000000162 0.000000065 10 7 0.000002544 0.000000833 0.000000508 11 6 -0.000001538 -0.000000496 -0.000000826 12 6 -0.000001128 -0.000000372 -0.000000618 13 6 -0.000000580 -0.000000195 -0.000000625 14 6 -0.000000508 -0.000000173 -0.000000174 15 6 -0.000000785 -0.000000234 -0.000000014 16 6 -0.000001035 -0.000000325 0.000000287 17 6 -0.000001291 -0.000000420 0.000000442 18 6 -0.000001295 -0.000000430 0.000000308 19 6 -0.000001031 -0.000000319 0.000000032 20 6 -0.000000791 -0.000000266 -0.000000128 21 6 -0.000000124 -0.000000042 -0.000000123 22 6 0.000000197 0.000000078 0.000000014 23 6 0.000000674 0.000000225 0.000000306 24 6 0.000000789 0.000000259 0.000000213 25 6 0.000001170 0.000000374 0.000000276 26 6 0.000001468 0.000000479 0.000000419 27 6 0.000001823 0.000000612 0.000000474 28 6 0.000001880 0.000000625 0.000000397 29 6 0.000001580 0.000000504 0.000000268 30 6 0.000001227 0.000000410 0.000000204 31 6 0.000002260 0.000000716 0.000000406 32 1 -0.000001805 -0.000000595 -0.000000924 33 1 -0.000000970 -0.000000316 -0.000000516 34 1 -0.000001048 -0.000000337 0.000000396 35 1 -0.000001473 -0.000000466 0.000000469 36 1 -0.000000084 -0.000000036 -0.000000239 37 1 0.000000845 0.000000277 0.000000423 38 1 0.000001425 0.000000465 0.000000477 39 1 0.000002052 0.000000669 0.000000575 40 1 0.000001638 0.000000527 0.000000184 41 1 0.000001004 0.000000328 0.000000084 42 1 -0.000000542 -0.000000185 -0.000000797 43 1 -0.000000397 -0.000000134 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002544 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000008 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 DE= -3.41D-11 DEPred=-9.36D-12 R= 3.64D+00 Trust test= 3.64D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.39454610D-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= 8.86365011D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 -0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 -0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 -0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08145 -0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 -0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 -0.00000 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-3.13903 D63 -3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06273 -0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00000 -0.00000 0.08284 D72 -3.11797 0.00000 0.00000 -0.00000 -0.00000 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00000 -0.00000 0.01649 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09279 0.00000 0.00000 0.00003 0.00003 -3.09276 D80 0.04961 0.00000 0.00000 0.00003 0.00003 0.04964 D81 0.05910 0.00000 0.00000 0.00003 0.00003 0.05913 D82 -3.08169 0.00000 0.00000 0.00003 0.00003 -3.08166 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.907749D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200616 5.357083 7.722676 2 9 0 -0.350314 7.417690 1.470728 3 9 0 2.953037 10.149580 4.813956 4 8 0 2.730497 5.925539 5.047783 5 1 0 1.785845 5.732439 4.980415 6 7 0 5.157762 6.088607 1.631137 7 7 0 4.905920 8.150329 2.525111 8 7 0 4.746078 7.199305 3.470554 9 7 0 1.883071 7.727621 8.746274 10 7 0 -0.105850 9.147185 15.942170 11 6 0 5.151234 7.434020 1.443941 12 6 0 4.894553 5.980219 2.920187 13 6 0 4.414727 7.548946 4.827996 14 6 0 2.915045 7.316999 5.135230 15 6 0 2.014597 8.094484 4.123511 16 6 0 1.193862 7.391066 3.236677 17 6 0 0.433612 8.105372 2.323370 18 6 0 0.416650 9.500933 2.307396 19 6 0 1.256368 10.198360 3.160829 20 6 0 2.045565 9.486277 4.024502 21 6 0 2.563419 7.842091 6.471007 22 6 0 2.206534 7.121619 7.593469 23 6 0 1.769012 5.504593 9.340599 24 6 0 1.643025 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068316 26 6 0 1.069489 6.427819 12.128654 27 6 0 0.715422 6.893327 13.384789 28 6 0 0.558106 8.269103 13.595895 29 6 0 0.758842 9.171602 12.542462 30 6 0 1.112157 8.695743 11.291211 31 6 0 0.191993 8.753355 14.890248 32 1 0 5.338815 7.900869 0.486278 33 1 0 4.803941 5.067555 3.491076 34 1 0 1.168695 6.308319 3.199103 35 1 0 -0.299740 9.996182 1.651383 36 1 0 2.577572 8.920124 6.596196 37 1 0 1.618261 4.621559 9.947179 38 1 0 1.190775 5.359530 11.987103 39 1 0 0.561508 6.197751 14.202240 40 1 0 0.636666 10.236130 12.709713 41 1 0 1.268826 9.385403 10.469538 42 1 0 4.668677 8.597130 4.970101 43 1 0 4.999610 6.932004 5.514449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059760 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798737 4.440850 4.571780 0.966537 0.000000 6 N 6.810777 5.668429 5.610940 4.194242 4.765956 7 N 6.491192 5.410774 3.612419 4.005749 4.648609 8 N 5.287126 5.479070 3.704571 2.858792 3.632402 9 N 2.601546 7.616931 4.740658 4.200532 4.262851 10 N 9.340489 14.576473 11.584418 11.709464 11.636111 11 C 7.241708 5.501637 4.854208 4.595993 5.169900 12 C 5.541615 5.628133 4.973873 3.035258 3.737646 13 C 4.252731 5.830445 2.983293 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525700 3.617749 2.362372 2.463963 2.523067 16 C 5.027408 2.346010 3.632066 2.790900 2.478327 17 C 6.310935 1.347013 4.090148 4.177293 3.810411 18 C 7.048354 2.372372 3.624479 5.064292 4.818845 19 C 6.718633 3.629048 2.369366 4.898025 4.851359 20 C 5.545338 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802823 2.867425 2.393043 2.697613 22 C 1.769270 6.641768 4.177500 2.861060 2.989122 23 C 1.680986 8.371759 6.593051 4.419267 4.366166 24 C 2.560208 8.510951 6.059647 4.890890 4.877312 25 C 3.989390 9.733970 7.067453 6.350242 6.312807 26 C 4.673175 10.797550 8.420455 7.290403 7.217621 27 C 6.051890 11.973120 9.437653 8.631502 8.551431 28 C 6.758136 12.188922 9.294856 9.125887 9.064685 29 C 6.313446 11.264534 8.093253 8.402058 8.370612 30 C 5.006579 10.010700 6.888926 7.019505 7.004368 31 C 8.181890 13.496726 10.540611 10.550577 10.481941 32 H 8.287618 5.793858 5.429313 5.613606 6.125598 33 H 4.976703 6.014256 5.568019 2.731051 3.430612 34 H 4.736288 2.554481 4.532870 2.450176 1.971188 35 H 8.039504 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197479 3.374687 3.660453 37 H 2.414237 9.140232 7.660980 5.190522 5.092237 38 H 4.382365 10.826132 8.803646 7.130588 7.041793 39 H 6.736330 12.822288 10.463090 9.411839 9.314375 40 H 7.149935 11.628951 8.228976 9.037173 9.019196 41 H 4.963955 9.352651 5.950306 6.595648 6.613768 42 H 4.915883 6.231128 2.319030 3.301511 4.064145 43 H 3.897564 6.723783 3.877106 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929586 6.025707 0.000000 10 N 15.552047 14.357194 13.523189 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516782 12 C 1.320104 2.205808 1.345778 6.787174 14.304047 13 C 3.592297 2.430270 1.440379 4.668416 12.104332 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484969 3.304201 2.947657 4.639163 12.053431 16 C 4.470645 3.855150 3.565068 5.562728 12.891965 17 C 5.183061 4.477081 4.553499 6.595250 13.669239 18 C 5.880429 4.693088 5.039284 6.837703 13.649367 19 C 5.869489 4.232942 4.611761 6.139586 12.896639 20 C 5.192122 3.494934 3.581881 5.041270 12.115047 21 C 5.764517 4.599176 3.765619 2.377565 9.926288 22 C 6.732478 5.833796 4.842906 1.341949 8.896676 23 C 8.441594 7.955563 6.796499 2.303928 7.769448 24 C 8.857440 8.011273 6.991065 1.335947 6.853958 25 C 10.280548 9.321496 8.355851 2.435663 5.383671 26 C 11.270621 10.483953 9.437965 3.713744 4.829004 27 C 12.590881 11.707815 10.706627 4.855437 3.506360 28 C 13.002570 11.894530 11.009364 5.056437 2.591693 29 C 12.161923 10.889838 10.103837 4.214263 3.508034 30 C 10.792640 9.567372 8.752564 2.829888 4.828951 31 C 14.407073 13.246938 12.392101 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955430 16.434181 33 H 2.151071 3.232179 2.132633 6.574537 13.992111 34 H 4.291788 4.220676 3.696648 5.770256 13.117522 35 H 6.712219 5.591911 6.049147 7.761992 14.317297 36 H 6.271098 4.752633 4.175317 2.554846 9.726230 37 H 9.156246 8.851440 7.640332 3.340646 7.706735 38 H 11.113711 10.541354 9.410449 4.073094 5.627621 39 H 13.385443 12.611178 11.562128 5.818470 3.488823 40 H 12.664008 11.238470 10.558012 4.853348 3.490832 41 H 10.203431 8.824272 8.115176 2.468841 5.647671 42 H 4.204827 2.496776 2.051474 4.772330 11.978521 43 H 3.976989 3.229433 2.076833 4.559661 11.819903 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769914 2.560183 1.561687 0.000000 16 C 4.344715 3.973131 3.595997 2.563681 1.398169 17 C 4.845624 4.977194 4.736248 3.832179 2.395859 18 C 5.237745 5.729098 5.113541 4.359839 2.798180 19 C 5.075359 5.575573 4.446806 3.866744 2.434741 20 C 4.529485 4.650665 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825361 5.510699 3.564627 2.565755 3.608867 23 C 8.804506 7.156600 5.616295 4.720523 5.829739 24 C 9.012888 7.592353 5.670553 4.786020 5.750360 25 C 10.377923 9.017938 6.991393 6.156783 7.027254 26 C 11.481994 9.981349 8.108461 7.287297 8.231241 27 C 12.749613 11.305167 9.345234 8.548278 9.428781 28 C 13.017841 11.747958 9.605634 8.834281 9.585298 29 C 12.061902 10.948845 8.689735 7.934472 8.579968 30 C 10.717966 9.578863 7.348146 6.561054 7.249264 31 C 14.392286 13.156243 10.978661 10.229297 10.939773 32 H 1.081783 3.132121 4.452899 5.275256 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164458 34 H 4.495376 3.750661 3.837860 2.795668 2.181848 35 H 6.026676 6.687190 6.189187 5.445186 3.883816 36 H 5.947938 5.246378 2.895134 2.195067 2.666982 37 H 9.627922 7.871382 6.526549 5.665853 6.792157 38 H 11.451944 9.813878 8.151087 7.331641 8.366286 39 H 13.614997 12.087486 10.224944 9.434115 10.358082 40 H 12.455953 11.492484 9.144187 8.431199 8.955904 41 H 10.017105 9.040679 6.715375 5.953417 6.518797 42 H 3.744261 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541187 4.669935 4.969511 4.268216 2.992810 22 C 4.481043 5.646677 6.066909 5.478818 4.284278 23 C 6.414627 7.601898 8.201559 7.777134 6.647644 24 C 6.526760 7.604462 7.972084 7.378932 6.293463 25 C 7.832328 8.819852 9.068355 8.414745 7.409761 26 C 8.944863 9.968055 10.311515 9.730046 8.716890 27 C 10.171569 11.131193 11.384090 10.758496 9.803450 28 C 10.415783 11.274401 11.356391 10.634858 9.762459 29 C 9.484576 10.279711 10.246079 9.450757 8.620343 30 C 8.159924 9.012831 9.046601 8.269327 7.368938 31 C 11.775623 12.585892 12.607042 11.865927 11.047051 32 H 5.000523 5.241922 5.486746 5.394262 5.087047 33 H 4.300708 5.449003 6.348564 6.246559 5.236247 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837430 3.896308 2.686479 37 H 7.271940 8.465388 9.144312 8.791258 7.676338 38 H 8.983157 10.074754 10.556856 10.065868 9.009091 39 H 11.048414 12.031747 12.345822 11.764373 10.798295 40 H 9.906728 10.604597 10.430586 9.569046 8.830638 41 H 7.503151 8.288312 8.207321 7.353794 6.492456 42 H 4.066164 5.018245 5.097704 4.181059 2.926680 43 H 4.459002 5.692813 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020046 4.726747 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743638 6.621182 5.691925 4.221625 32 H 6.597217 7.805805 9.843000 10.006234 11.351952 33 H 4.647362 5.272128 6.604447 7.213960 8.658954 34 H 3.873379 4.587921 6.222888 6.566130 7.934756 35 H 6.005545 7.060659 9.142109 8.880173 9.914692 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943585 38 H 6.202787 4.841564 2.712819 2.746667 2.167436 39 H 8.153739 6.872809 5.057083 4.651609 3.403793 40 H 6.954513 6.191980 5.917818 4.623419 3.405013 41 H 4.477279 3.778331 4.072515 2.667565 2.149516 42 H 2.693495 3.888617 6.088769 5.900607 7.096778 43 H 2.770972 3.487054 5.207080 5.385767 6.700955 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487672 13.739087 13.958970 12.959263 11.629404 33 H 9.508113 10.859788 11.418599 10.730034 9.361363 34 H 8.930902 10.212536 10.597678 9.780835 8.437132 35 H 11.152633 12.179125 12.099176 10.973429 9.829083 36 H 6.252520 7.325334 7.314224 6.223272 4.923510 37 H 2.884885 4.218200 5.267033 5.308200 4.319900 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300901 9.451886 9.560791 8.541515 7.253619 43 H 7.710237 8.960916 9.317970 8.508400 7.182899 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837302 4.164441 0.000000 34 H 11.983948 5.223555 3.852240 0.000000 35 H 13.306163 6.127080 7.329624 4.260525 0.000000 36 H 8.631924 6.781920 5.425936 4.510731 5.821340 37 H 6.598478 10.681996 7.213095 6.970207 10.069038 38 H 4.576446 12.487339 9.237029 8.839097 11.425729 39 H 2.672267 14.623642 11.576037 11.020432 13.141303 40 H 2.674152 13.303233 11.360617 10.303516 11.100499 41 H 4.593663 10.882745 8.935311 7.895422 8.977377 42 H 10.884596 4.586778 3.829323 4.541471 6.136481 43 H 10.692806 5.131888 2.758350 4.519482 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607793 2.211027 0.000000 39 H 8.326329 4.659040 2.450596 0.000000 40 H 6.547830 6.333919 4.960889 4.306018 0.000000 41 H 4.114861 4.805119 4.303109 4.959284 2.478255 42 H 2.668563 7.062684 8.474443 10.385483 8.879472 43 H 3.314976 6.034962 7.673014 9.783332 9.040152 41 42 43 41 H 0.000000 42 H 6.513384 0.000000 43 H 6.670144 1.782829 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): 0.3167423 0.0585090 0.0553885 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 2805.6456163795 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2901 231. 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 2825 1265. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000212 0.000000075 0.000000193 2 9 -0.000001529 -0.000000487 0.000000721 3 9 -0.000000585 -0.000000197 -0.000000446 4 8 -0.000000519 -0.000000163 -0.000000011 5 1 -0.000000560 -0.000000180 0.000000276 6 7 -0.000001420 -0.000000485 -0.000000713 7 7 -0.000001306 -0.000000408 -0.000000829 8 7 -0.000000874 -0.000000310 -0.000000685 9 7 0.000000517 0.000000189 0.000000054 10 7 0.000002550 0.000000826 0.000000488 11 6 -0.000001535 -0.000000529 -0.000000802 12 6 -0.000001244 -0.000000359 -0.000000651 13 6 -0.000000593 -0.000000198 -0.000000637 14 6 -0.000000477 -0.000000149 -0.000000207 15 6 -0.000000787 -0.000000285 0.000000010 16 6 -0.000001020 -0.000000333 0.000000309 17 6 -0.000001283 -0.000000385 0.000000429 18 6 -0.000001276 -0.000000383 0.000000346 19 6 -0.000001078 -0.000000387 -0.000000004 20 6 -0.000000787 -0.000000238 -0.000000167 21 6 -0.000000115 -0.000000031 -0.000000176 22 6 0.000000173 0.000000022 0.000000082 23 6 0.000000694 0.000000225 0.000000278 24 6 0.000000792 0.000000245 0.000000234 25 6 0.000001161 0.000000398 0.000000263 26 6 0.000001461 0.000000473 0.000000404 27 6 0.000001807 0.000000593 0.000000481 28 6 0.000001885 0.000000599 0.000000396 29 6 0.000001601 0.000000525 0.000000247 30 6 0.000001249 0.000000391 0.000000181 31 6 0.000002238 0.000000741 0.000000474 32 1 -0.000001804 -0.000000597 -0.000000917 33 1 -0.000000971 -0.000000327 -0.000000507 34 1 -0.000001051 -0.000000331 0.000000400 35 1 -0.000001466 -0.000000477 0.000000483 36 1 -0.000000084 -0.000000018 -0.000000231 37 1 0.000000845 0.000000274 0.000000420 38 1 0.000001410 0.000000464 0.000000480 39 1 0.000002042 0.000000668 0.000000574 40 1 0.000001644 0.000000538 0.000000190 41 1 0.000001012 0.000000327 0.000000092 42 1 -0.000000540 -0.000000182 -0.000000797 43 1 -0.000000390 -0.000000137 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002550 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000013 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= 3.77D-11 DEPred=-1.91D-12 R=-1.98D+01 Trust test=-1.98D+01 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-4.03578540D-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= 8.86365008D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 -0.00000 -0.00000 1.84575 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 -0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 -0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 -0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86444 0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00000 0.00000 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00000 0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00000 0.00000 -2.17957 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10033 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0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09276 -0.00000 0.00000 -0.00005 -0.00005 -3.09280 D80 0.04964 -0.00000 0.00000 -0.00004 -0.00004 0.04960 D81 0.05913 -0.00000 0.00000 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0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.431157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200635 5.357081 7.722680 2 9 0 -0.350331 7.417668 1.470755 3 9 0 2.953033 10.149579 4.813952 4 8 0 2.730519 5.925537 5.047785 5 1 0 1.785868 5.732431 4.980419 6 7 0 5.157764 6.088620 1.631127 7 7 0 4.905913 8.150340 2.525101 8 7 0 4.746082 7.199315 3.470546 9 7 0 1.883080 7.727619 8.746275 10 7 0 -0.105868 9.147192 15.942160 11 6 0 5.151227 7.434032 1.443930 12 6 0 4.894560 5.980231 2.920178 13 6 0 4.414737 7.548955 4.827989 14 6 0 2.915058 7.316999 5.135231 15 6 0 2.014599 8.094477 4.123517 16 6 0 1.193859 7.391054 3.236692 17 6 0 0.433598 8.105355 2.323390 18 6 0 0.416628 9.500916 2.307415 19 6 0 1.256350 10.198349 3.160839 20 6 0 2.045558 9.486270 4.024507 21 6 0 2.563433 7.842089 6.471009 22 6 0 2.206549 7.121617 7.593471 23 6 0 1.769025 5.504591 9.340601 24 6 0 1.643032 6.851166 9.725541 25 6 0 1.270526 7.320971 11.068314 26 6 0 1.069435 6.427816 12.128640 27 6 0 0.715362 6.893326 13.384773 28 6 0 0.558096 8.269107 13.595889 29 6 0 0.758888 9.171607 12.542468 30 6 0 1.112207 8.695746 11.291219 31 6 0 0.191978 8.753360 14.890240 32 1 0 5.338801 7.900883 0.486266 33 1 0 4.803955 5.067566 3.491067 34 1 0 1.168697 6.308307 3.199119 35 1 0 -0.299771 9.996161 1.651409 36 1 0 2.577584 8.920123 6.596197 37 1 0 1.618278 4.621557 9.947180 38 1 0 1.190678 5.359525 11.987081 39 1 0 0.561406 6.197748 14.202214 40 1 0 0.636750 10.236139 12.709727 41 1 0 1.268918 9.385409 10.469555 42 1 0 4.668680 8.597142 4.970091 43 1 0 4.999627 6.932018 5.514439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059746 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798734 4.440846 4.571781 0.966537 0.000000 6 N 6.810783 5.668439 5.610936 4.194242 4.765953 7 N 6.491197 5.410782 3.612414 4.005749 4.648607 8 N 5.287132 5.479075 3.704567 2.858791 3.632400 9 N 2.601545 7.616914 4.740659 4.200533 4.262850 10 N 9.340490 14.576439 11.584415 11.709464 11.636109 11 C 7.241713 5.501648 4.854204 4.595993 5.169897 12 C 5.541622 5.628138 4.973869 3.035256 3.737641 13 C 4.252739 5.830448 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525695 3.617749 2.362372 2.463963 2.523066 16 C 5.027398 2.346010 3.632066 2.790900 2.478324 17 C 6.310924 1.347013 4.090148 4.177293 3.810407 18 C 7.048343 2.372372 3.624479 5.064292 4.818843 19 C 6.718626 3.629048 2.369366 4.898026 4.851358 20 C 5.545334 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802818 2.867426 2.393043 2.697614 22 C 1.769270 6.641756 4.177501 2.861060 2.989122 23 C 1.680987 8.371738 6.593052 4.419268 4.366163 24 C 2.560208 8.510929 6.059648 4.890891 4.877310 25 C 3.989390 9.733944 7.067454 6.350243 6.312805 26 C 4.673176 10.797502 8.420458 7.290404 7.217610 27 C 6.051891 11.973072 9.437654 8.631502 8.551422 28 C 6.758137 12.188891 9.294854 9.125887 9.064682 29 C 6.313447 11.264524 8.093248 8.402058 8.370616 30 C 5.006579 10.010694 6.888923 7.019505 7.004373 31 C 8.181891 13.496694 10.540609 10.550577 10.481939 32 H 8.287623 5.793871 5.429308 5.613607 6.125596 33 H 4.976709 6.014258 5.568015 2.731048 3.430607 34 H 4.736278 2.554480 4.532870 2.450177 1.971183 35 H 8.039491 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090994 2.197480 3.374687 3.660455 37 H 2.414237 9.140210 7.660981 5.190522 5.092234 38 H 4.382367 10.826069 8.803652 7.130589 7.041777 39 H 6.736331 12.822227 10.463093 9.411839 9.314361 40 H 7.149936 11.628955 8.228968 9.037173 9.019205 41 H 4.963955 9.352667 5.950298 6.595649 6.613781 42 H 4.915890 6.231130 2.319027 3.301511 4.064145 43 H 3.897576 6.723786 3.877103 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002199 6.929589 6.025711 0.000000 10 N 15.552053 14.357198 13.523195 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516786 12 C 1.320105 2.205808 1.345778 6.787178 14.304054 13 C 3.592297 2.430270 1.440379 4.668422 12.104339 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304203 2.947658 4.639156 12.053419 16 C 4.470650 3.855156 3.565072 5.562716 12.891945 17 C 5.183067 4.477088 4.553503 6.595235 13.669212 18 C 5.880433 4.693093 5.039287 6.837688 13.649337 19 C 5.869490 4.232944 4.611762 6.139575 12.896617 20 C 5.192121 3.494933 3.581880 5.041264 12.115035 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732481 5.833799 4.842910 1.341949 8.896676 23 C 8.441601 7.955570 6.796507 2.303928 7.769450 24 C 8.857446 8.011278 6.991072 1.335947 6.853958 25 C 10.280555 9.321501 8.355859 2.435663 5.383672 26 C 11.270637 10.483969 9.437984 3.713745 4.829004 27 C 12.590896 11.707829 10.706644 4.855438 3.506360 28 C 13.002576 11.894535 11.009371 5.056437 2.591693 29 C 12.161920 10.889833 10.103833 4.214261 3.508034 30 C 10.792637 9.567366 8.752558 2.829886 4.828951 31 C 14.407080 13.246942 12.392108 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574542 13.992120 34 H 4.291796 4.220684 3.696654 5.770244 13.117503 35 H 6.712225 5.591917 6.049151 7.761974 14.317260 36 H 6.271097 4.752631 4.175315 2.554845 9.726228 37 H 9.156253 8.851447 7.640339 3.340646 7.706740 38 H 11.113736 10.541380 9.410478 4.073097 5.627620 39 H 13.385464 12.611198 11.562152 5.818471 3.488823 40 H 12.663998 11.238457 10.558000 4.853346 3.490832 41 H 10.203419 8.824255 8.115159 2.468838 5.647671 42 H 4.204827 2.496775 2.051474 4.772336 11.978529 43 H 3.976989 3.229433 2.076833 4.559671 11.819917 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344722 3.973134 3.596000 2.563682 1.398170 17 C 4.845632 4.977197 4.736250 3.832180 2.395859 18 C 5.237752 5.729099 5.113543 4.359839 2.798179 19 C 5.075361 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423971 22 C 6.825363 5.510702 3.564632 2.565755 3.608861 23 C 8.804512 7.156608 5.616304 4.720524 5.829732 24 C 9.012893 7.592360 5.670562 4.786020 5.750352 25 C 10.377928 9.017945 6.991401 6.156783 7.027244 26 C 11.482008 9.981367 8.108483 7.287299 8.231226 27 C 12.749626 11.305184 9.345253 8.548280 9.428766 28 C 13.017845 11.747965 9.605642 8.834280 9.585287 29 C 12.061897 10.948843 8.689731 7.934470 8.579963 30 C 10.717961 9.578859 7.348140 6.561052 7.249261 31 C 14.392290 13.156250 10.978669 10.229296 10.939762 32 H 1.081783 3.132121 4.452899 5.275256 4.931267 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495386 3.750666 3.837864 2.795669 2.181849 35 H 6.026685 6.687192 6.189189 5.445186 3.883816 36 H 5.947937 5.246376 2.895132 2.195067 2.666981 37 H 9.627928 7.871390 6.526557 5.665853 6.792149 38 H 11.451967 9.813906 8.151120 7.331646 8.366268 39 H 13.615016 12.087510 10.224970 9.434118 10.358063 40 H 12.455941 11.492475 9.144174 8.431195 8.955902 41 H 10.017090 9.040665 6.715356 5.953412 6.518799 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541183 4.669931 4.969507 4.268214 2.992808 22 C 4.481033 5.646667 6.066899 5.478811 4.284274 23 C 6.414613 7.601880 8.201542 7.777123 6.647638 24 C 6.526745 7.604443 7.972066 7.378920 6.293456 25 C 7.832311 8.819830 9.068333 8.414729 7.409752 26 C 8.944834 9.968016 10.311477 9.730020 8.716876 27 C 10.171541 11.131154 11.384051 10.758469 9.803436 28 C 10.415764 11.274376 11.356365 10.634839 9.762448 29 C 9.484569 10.279702 10.246068 9.450748 8.620337 30 C 8.159920 9.012825 9.046594 8.269320 7.368933 31 C 11.775603 12.585865 12.607014 11.865905 11.047039 32 H 5.000531 5.241932 5.486755 5.394265 5.087047 33 H 4.300709 5.449004 6.348564 6.246557 5.236244 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849474 4.837427 3.896306 2.686478 37 H 7.271925 8.465370 9.144294 8.791246 7.676331 38 H 8.983119 10.074704 10.556809 10.065837 9.009075 39 H 11.048378 12.031698 12.345773 11.764340 10.798278 40 H 9.906729 10.604598 10.430585 9.569043 8.830634 41 H 7.503160 8.288324 8.207331 7.353799 6.492457 42 H 4.066166 5.018247 5.097706 4.181059 2.926679 43 H 4.459005 5.692815 6.155333 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548942 4.971855 3.755162 2.420694 30 C 5.105801 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805807 9.843006 10.006239 11.351956 33 H 4.647362 5.272131 6.604456 7.213968 8.658962 34 H 3.873376 4.587912 6.222873 6.566115 7.934739 35 H 6.005540 7.060647 9.142089 8.880151 9.914665 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202792 4.841567 2.712819 2.746667 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954508 6.191978 5.917820 4.623419 3.405013 41 H 4.477274 3.778329 4.072516 2.667565 2.149516 42 H 2.693496 3.888622 6.088778 5.900617 7.096787 43 H 2.770974 3.487063 5.207096 5.385782 6.700970 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487685 13.739099 13.958974 12.959258 11.629398 33 H 9.508133 10.859807 11.418608 10.730032 9.361360 34 H 8.930872 10.212507 10.597660 9.780828 8.437128 35 H 11.152586 12.179077 12.099143 10.973415 9.829074 36 H 6.252522 7.325335 7.314222 6.223266 4.923505 37 H 2.884886 4.218203 5.267037 5.308204 4.319903 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300925 9.451908 9.560800 8.541509 7.253611 43 H 7.710271 8.960947 9.317984 8.508397 7.182893 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837311 4.164441 0.000000 34 H 11.983929 5.223566 3.852243 0.000000 35 H 13.306127 6.127091 7.329625 4.260524 0.000000 36 H 8.631922 6.781919 5.425934 4.510729 5.821336 37 H 6.598482 10.682002 7.213103 6.970192 10.069017 38 H 4.576446 12.487360 9.237059 8.839057 11.425671 39 H 2.672267 14.623659 11.576062 11.020396 13.141243 40 H 2.674152 13.303222 11.360609 10.303518 11.100498 41 H 4.593663 10.882731 8.935298 7.895432 8.977389 42 H 10.884604 4.586778 3.829323 4.541474 6.136482 43 H 10.692820 5.131887 2.758351 4.519485 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607798 2.211025 0.000000 39 H 8.326331 4.659042 2.450595 0.000000 40 H 6.547823 6.333923 4.960889 4.306018 0.000000 41 H 4.114852 4.805123 4.303109 4.959284 2.478255 42 H 2.668562 7.062693 8.474480 10.385513 8.879456 43 H 3.314975 6.034976 7.673064 9.783373 9.040137 41 42 43 41 H 0.000000 42 H 6.513360 0.000000 43 H 6.670119 1.782829 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): 0.3167418 0.0585090 0.0553885 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 2805.6458394724 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000043 -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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3463 1165. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000233 0.000000078 0.000000207 2 9 -0.000001537 -0.000000490 0.000000723 3 9 -0.000000561 -0.000000177 -0.000000459 4 8 -0.000000546 -0.000000180 -0.000000001 5 1 -0.000000536 -0.000000170 0.000000273 6 7 -0.000001605 -0.000000486 -0.000000708 7 7 -0.000001110 -0.000000420 -0.000000807 8 7 -0.000001121 -0.000000331 -0.000000698 9 7 0.000000518 0.000000140 0.000000083 10 7 0.000002541 0.000000830 0.000000501 11 6 -0.000001540 -0.000000483 -0.000000870 12 6 -0.000000938 -0.000000387 -0.000000571 13 6 -0.000000579 -0.000000201 -0.000000623 14 6 -0.000000531 -0.000000170 -0.000000174 15 6 -0.000000769 -0.000000238 -0.000000015 16 6 -0.000001050 -0.000000332 0.000000269 17 6 -0.000001292 -0.000000438 0.000000455 18 6 -0.000001306 -0.000000455 0.000000274 19 6 -0.000001013 -0.000000248 0.000000035 20 6 -0.000000841 -0.000000305 -0.000000099 21 6 -0.000000133 -0.000000054 -0.000000079 22 6 0.000000213 0.000000105 -0.000000034 23 6 0.000000651 0.000000219 0.000000322 24 6 0.000000783 0.000000273 0.000000179 25 6 0.000001183 0.000000359 0.000000294 26 6 0.000001468 0.000000485 0.000000422 27 6 0.000001833 0.000000579 0.000000453 28 6 0.000001879 0.000000628 0.000000382 29 6 0.000001580 0.000000515 0.000000242 30 6 0.000001222 0.000000417 0.000000208 31 6 0.000002259 0.000000733 0.000000442 32 1 -0.000001810 -0.000000592 -0.000000927 33 1 -0.000000967 -0.000000313 -0.000000522 34 1 -0.000001044 -0.000000334 0.000000392 35 1 -0.000001474 -0.000000462 0.000000466 36 1 -0.000000083 -0.000000044 -0.000000246 37 1 0.000000846 0.000000287 0.000000429 38 1 0.000001433 0.000000465 0.000000471 39 1 0.000002051 0.000000669 0.000000581 40 1 0.000001636 0.000000530 0.000000189 41 1 0.000001002 0.000000325 0.000000088 42 1 -0.000000546 -0.000000191 -0.000000794 43 1 -0.000000400 -0.000000136 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002541 RMS 0.000000793 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 0.000000018 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= -2.73D-11 DEPred=-4.43D-12 R= 6.16D+00 Trust test= 6.16D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-6.40233582D-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= 8.86365013D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 -0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00000 -0.00000 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 -0.00000 -0.00000 3.10572 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 -0.00000 -0.00000 -1.31345 D24 2.85453 -0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17957 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00000 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0.00005 0.00005 0.05913 D82 -3.08171 0.00000 0.00000 0.00005 0.00005 -3.08166 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.190319D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200615 5.357083 7.722676 2 9 0 -0.350313 7.417691 1.470726 3 9 0 2.953037 10.149580 4.813956 4 8 0 2.730496 5.925539 5.047782 5 1 0 1.785844 5.732440 4.980414 6 7 0 5.157762 6.088607 1.631138 7 7 0 4.905920 8.150328 2.525112 8 7 0 4.746077 7.199304 3.470555 9 7 0 1.883070 7.727621 8.746274 10 7 0 -0.105848 9.147185 15.942171 11 6 0 5.151234 7.434020 1.443942 12 6 0 4.894553 5.980219 2.920187 13 6 0 4.414726 7.548945 4.827997 14 6 0 2.915044 7.316999 5.135230 15 6 0 2.014597 8.094484 4.123510 16 6 0 1.193862 7.391066 3.236676 17 6 0 0.433613 8.105373 2.323369 18 6 0 0.416651 9.500934 2.307395 19 6 0 1.256369 10.198361 3.160828 20 6 0 2.045565 9.486277 4.024502 21 6 0 2.563418 7.842091 6.471007 22 6 0 2.206533 7.121619 7.593469 23 6 0 1.769011 5.504593 9.340599 24 6 0 1.643024 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068317 26 6 0 1.069493 6.427819 12.128655 27 6 0 0.715425 6.893327 13.384790 28 6 0 0.558106 8.269103 13.595896 29 6 0 0.758840 9.171601 12.542462 30 6 0 1.112154 8.695742 11.291210 31 6 0 0.191994 8.753354 14.890249 32 1 0 5.338815 7.900869 0.486278 33 1 0 4.803940 5.067555 3.491076 34 1 0 1.168695 6.308320 3.199102 35 1 0 -0.299738 9.996184 1.651381 36 1 0 2.577571 8.920124 6.596195 37 1 0 1.618260 4.621560 9.947179 38 1 0 1.190781 5.359531 11.987105 39 1 0 0.561515 6.197751 14.202242 40 1 0 0.636661 10.236129 12.709712 41 1 0 1.268820 9.385403 10.469537 42 1 0 4.668676 8.597129 4.970102 43 1 0 4.999608 6.932002 5.514450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059761 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798737 4.440850 4.571780 0.966537 0.000000 6 N 6.810777 5.668429 5.610940 4.194243 4.765956 7 N 6.491192 5.410773 3.612419 4.005749 4.648610 8 N 5.287125 5.479069 3.704571 2.858792 3.632403 9 N 2.601546 7.616932 4.740658 4.200532 4.262852 10 N 9.340489 14.576475 11.584418 11.709464 11.636111 11 C 7.241708 5.501636 4.854208 4.595993 5.169900 12 C 5.541615 5.628133 4.973874 3.035258 3.737647 13 C 4.252731 5.830445 2.983293 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525701 3.617749 2.362372 2.463963 2.523067 16 C 5.027409 2.346010 3.632067 2.790900 2.478328 17 C 6.310936 1.347013 4.090148 4.177293 3.810411 18 C 7.048355 2.372372 3.624479 5.064292 4.818846 19 C 6.718633 3.629049 2.369366 4.898025 4.851360 20 C 5.545339 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802823 2.867425 2.393043 2.697613 22 C 1.769270 6.641769 4.177500 2.861060 2.989122 23 C 1.680986 8.371761 6.593051 4.419267 4.366166 24 C 2.560208 8.510952 6.059646 4.890890 4.877312 25 C 3.989390 9.733972 7.067453 6.350242 6.312807 26 C 4.673175 10.797553 8.420455 7.290403 7.217621 27 C 6.051889 11.973123 9.437652 8.631502 8.551432 28 C 6.758136 12.188924 9.294856 9.125887 9.064685 29 C 6.313446 11.264535 8.093253 8.402058 8.370612 30 C 5.006579 10.010701 6.888927 7.019505 7.004368 31 C 8.181889 13.496729 10.540611 10.550577 10.481942 32 H 8.287618 5.793856 5.429313 5.613607 6.125598 33 H 4.976703 6.014256 5.568019 2.731052 3.430613 34 H 4.736289 2.554481 4.532870 2.450176 1.971189 35 H 8.039505 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197478 3.374687 3.660453 37 H 2.414237 9.140234 7.660980 5.190522 5.092238 38 H 4.382365 10.826136 8.803645 7.130588 7.041795 39 H 6.736330 12.822292 10.463089 9.411839 9.314376 40 H 7.149935 11.628952 8.228976 9.037173 9.019195 41 H 4.963955 9.352651 5.950306 6.595648 6.613767 42 H 4.915882 6.231128 2.319031 3.301511 4.064145 43 H 3.897564 6.723782 3.877106 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929586 6.025707 0.000000 10 N 15.552047 14.357194 13.523188 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005695 15.516781 12 C 1.320104 2.205808 1.345778 6.787174 14.304046 13 C 3.592297 2.430270 1.440379 4.668416 12.104331 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484969 3.304201 2.947657 4.639163 12.053432 16 C 4.470644 3.855149 3.565068 5.562729 12.891966 17 C 5.183060 4.477081 4.553498 6.595251 13.669242 18 C 5.880428 4.693088 5.039283 6.837704 13.649369 19 C 5.869489 4.232942 4.611761 6.139586 12.896640 20 C 5.192121 3.494934 3.581881 5.041271 12.115048 21 C 5.764517 4.599175 3.765619 2.377565 9.926288 22 C 6.732478 5.833796 4.842906 1.341949 8.896676 23 C 8.441594 7.955563 6.796498 2.303928 7.769448 24 C 8.857440 8.011272 6.991065 1.335947 6.853958 25 C 10.280548 9.321495 8.355851 2.435663 5.383671 26 C 11.270620 10.483952 9.437964 3.713744 4.829004 27 C 12.590881 11.707814 10.706626 4.855437 3.506360 28 C 13.002570 11.894530 11.009364 5.056437 2.591693 29 C 12.161923 10.889838 10.103837 4.214263 3.508034 30 C 10.792641 9.567372 8.752564 2.829889 4.828951 31 C 14.407073 13.246937 12.392100 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955430 16.434180 33 H 2.151071 3.232179 2.132633 6.574538 13.992111 34 H 4.291787 4.220676 3.696647 5.770257 13.117524 35 H 6.712218 5.591910 6.049147 7.761993 14.317299 36 H 6.271098 4.752632 4.175317 2.554846 9.726230 37 H 9.156246 8.851440 7.640331 3.340645 7.706735 38 H 11.113710 10.541353 9.410447 4.073094 5.627621 39 H 13.385442 12.611177 11.562127 5.818470 3.488823 40 H 12.664008 11.238471 10.558013 4.853348 3.490832 41 H 10.203432 8.824273 8.115177 2.468841 5.647671 42 H 4.204827 2.496776 2.051474 4.772329 11.978521 43 H 3.976989 3.229433 2.076833 4.559661 11.819902 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769914 2.560183 1.561687 0.000000 16 C 4.344714 3.973131 3.595997 2.563681 1.398169 17 C 4.845623 4.977194 4.736247 3.832179 2.395859 18 C 5.237744 5.729098 5.113541 4.359839 2.798180 19 C 5.075358 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825360 5.510699 3.564626 2.565755 3.608867 23 C 8.804506 7.156600 5.616295 4.720523 5.829740 24 C 9.012887 7.592353 5.670552 4.786020 5.750361 25 C 10.377922 9.017938 6.991392 6.156783 7.027254 26 C 11.481993 9.981348 8.108460 7.287297 8.231242 27 C 12.749612 11.305166 9.345233 8.548278 9.428782 28 C 13.017840 11.747958 9.605634 8.834281 9.585298 29 C 12.061902 10.948846 8.689735 7.934473 8.579969 30 C 10.717967 9.578864 7.348146 6.561055 7.249265 31 C 14.392285 13.156242 10.978661 10.229297 10.939774 32 H 1.081783 3.132121 4.452899 5.275256 4.931264 33 H 3.148258 1.080315 2.845372 3.366181 4.164458 34 H 4.495376 3.750661 3.837860 2.795668 2.181848 35 H 6.026675 6.687189 6.189187 5.445186 3.883816 36 H 5.947938 5.246378 2.895134 2.195067 2.666982 37 H 9.627922 7.871382 6.526548 5.665853 6.792158 38 H 11.451942 9.813876 8.151085 7.331640 8.366287 39 H 13.614996 12.087485 10.224942 9.434115 10.358083 40 H 12.455953 11.492485 9.144188 8.431200 8.955904 41 H 10.017105 9.040680 6.715376 5.953417 6.518797 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541187 4.669935 4.969511 4.268217 2.992810 22 C 4.481043 5.646678 6.066910 5.478819 4.284279 23 C 6.414628 7.601899 8.201560 7.777135 6.647645 24 C 6.526761 7.604463 7.972085 7.378933 6.293463 25 C 7.832329 8.819854 9.068357 8.414746 7.409761 26 C 8.944865 9.968057 10.311518 9.730048 8.716891 27 C 10.171571 11.131196 11.384093 10.758498 9.803451 28 C 10.415784 11.274403 11.356393 10.634860 9.762460 29 C 9.484577 10.279712 10.246080 9.450758 8.620344 30 C 8.159925 9.012832 9.046601 8.269327 7.368938 31 C 11.775624 12.585894 12.607044 11.865928 11.047052 32 H 5.000522 5.241921 5.486745 5.394261 5.087046 33 H 4.300708 5.449004 6.348564 6.246559 5.236247 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837430 3.896308 2.686478 37 H 7.271941 8.465389 9.144313 8.791259 7.676338 38 H 8.983159 10.074758 10.556859 10.065870 9.009092 39 H 11.048416 12.031750 12.345825 11.764375 10.798296 40 H 9.906728 10.604597 10.430586 9.569047 8.830638 41 H 7.503151 8.288311 8.207320 7.353793 6.492456 42 H 4.066164 5.018245 5.097705 4.181059 2.926680 43 H 4.459002 5.692812 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726747 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621182 5.691925 4.221625 32 H 6.597216 7.805804 9.843000 10.006234 11.351951 33 H 4.647363 5.272128 6.604447 7.213960 8.658954 34 H 3.873380 4.587922 6.222889 6.566131 7.934757 35 H 6.005545 7.060660 9.142110 8.880174 9.914694 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943585 38 H 6.202787 4.841564 2.712819 2.746666 2.167436 39 H 8.153739 6.872809 5.057083 4.651609 3.403793 40 H 6.954513 6.191980 5.917818 4.623419 3.405013 41 H 4.477280 3.778332 4.072515 2.667565 2.149516 42 H 2.693495 3.888616 6.088768 5.900606 7.096777 43 H 2.770972 3.487054 5.207079 5.385766 6.700955 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487671 13.739086 13.958970 12.959263 11.629404 33 H 9.508112 10.859787 11.418599 10.730034 9.361364 34 H 8.930904 10.212538 10.597679 9.780836 8.437132 35 H 11.152636 12.179128 12.099179 10.973430 9.829083 36 H 6.252519 7.325334 7.314224 6.223272 4.923511 37 H 2.884884 4.218200 5.267033 5.308199 4.319899 38 H 1.084429 2.128853 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300899 9.451885 9.560790 8.541516 7.253619 43 H 7.710235 8.960914 9.317969 8.508400 7.182899 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837302 4.164441 0.000000 34 H 11.983950 5.223555 3.852240 0.000000 35 H 13.306165 6.127078 7.329624 4.260525 0.000000 36 H 8.631924 6.781920 5.425936 4.510731 5.821340 37 H 6.598477 10.681996 7.213095 6.970209 10.069039 38 H 4.576446 12.487337 9.237028 8.839100 11.425733 39 H 2.672267 14.623641 11.576035 11.020435 13.141307 40 H 2.674152 13.303234 11.360618 10.303517 11.100500 41 H 4.593663 10.882745 8.935312 7.895422 8.977377 42 H 10.884595 4.586778 3.829323 4.541471 6.136481 43 H 10.692805 5.131888 2.758350 4.519481 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607792 2.211026 0.000000 39 H 8.326328 4.659040 2.450596 0.000000 40 H 6.547831 6.333918 4.960889 4.306018 0.000000 41 H 4.114862 4.805119 4.303109 4.959284 2.478255 42 H 2.668563 7.062683 8.474440 10.385481 8.879473 43 H 3.314976 6.034961 7.673011 9.783329 9.040153 41 42 43 41 H 0.000000 42 H 6.513385 0.000000 43 H 6.670145 1.782829 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): 0.3167424 0.0585090 0.0553885 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 2805.6455930462 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3004 2915. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3342 2672. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000209 0.000000071 0.000000177 2 9 -0.000001522 -0.000000481 0.000000722 3 9 -0.000000597 -0.000000206 -0.000000446 4 8 -0.000000507 -0.000000161 -0.000000016 5 1 -0.000000567 -0.000000180 0.000000277 6 7 -0.000001361 -0.000000493 -0.000000703 7 7 -0.000001367 -0.000000398 -0.000000835 8 7 -0.000000798 -0.000000306 -0.000000688 9 7 0.000000514 0.000000200 0.000000049 10 7 0.000002553 0.000000826 0.000000486 11 6 -0.000001537 -0.000000535 -0.000000777 12 6 -0.000001340 -0.000000356 -0.000000675 13 6 -0.000000594 -0.000000195 -0.000000642 14 6 -0.000000464 -0.000000149 -0.000000206 15 6 -0.000000795 -0.000000282 0.000000011 16 6 -0.000001016 -0.000000328 0.000000315 17 6 -0.000001283 -0.000000380 0.000000426 18 6 -0.000001270 -0.000000368 0.000000366 19 6 -0.000001087 -0.000000432 -0.000000007 20 6 -0.000000768 -0.000000221 -0.000000186 21 6 -0.000000112 -0.000000028 -0.000000203 22 6 0.000000163 0.000000010 0.000000105 23 6 0.000000707 0.000000225 0.000000276 24 6 0.000000802 0.000000242 0.000000249 25 6 0.000001150 0.000000409 0.000000256 26 6 0.000001457 0.000000471 0.000000405 27 6 0.000001803 0.000000607 0.000000488 28 6 0.000001889 0.000000592 0.000000393 29 6 0.000001604 0.000000522 0.000000257 30 6 0.000001254 0.000000383 0.000000180 31 6 0.000002233 0.000000738 0.000000471 32 1 -0.000001801 -0.000000598 -0.000000915 33 1 -0.000000973 -0.000000330 -0.000000504 34 1 -0.000001052 -0.000000332 0.000000401 35 1 -0.000001466 -0.000000479 0.000000484 36 1 -0.000000083 -0.000000013 -0.000000227 37 1 0.000000841 0.000000270 0.000000416 38 1 0.000001406 0.000000466 0.000000483 39 1 0.000002040 0.000000669 0.000000574 40 1 0.000001646 0.000000537 0.000000191 41 1 0.000001015 0.000000329 0.000000089 42 1 -0.000000539 -0.000000179 -0.000000799 43 1 -0.000000388 -0.000000138 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002553 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000021 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= 1.91D-11 DEPred=-5.19D-12 R=-3.68D+00 Trust test=-3.68D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-9.47849487D-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= 8.86365008D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 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2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00001 0.00001 3.13744 D5 -2.86444 0.00000 0.00000 0.00001 0.00001 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 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0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04185 -0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00001 0.00001 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17956 D44 1.01785 0.00000 0.00000 0.00001 0.00001 1.01786 D45 0.10033 -0.00000 0.00000 -0.00001 -0.00001 0.10032 D46 -3.03403 -0.00000 0.00000 -0.00001 -0.00001 -3.03404 D47 -1.94736 -0.00000 0.00000 -0.00001 -0.00001 -1.94737 D48 1.20147 -0.00000 0.00000 -0.00001 -0.00001 1.20146 D49 2.23810 -0.00000 0.00000 -0.00001 -0.00001 2.23809 D50 -0.89626 -0.00000 0.00000 -0.00001 -0.00001 -0.89627 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 -0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00001 0.00001 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00001 -0.00001 -0.00019 D79 -3.09276 -0.00000 0.00000 -0.00006 -0.00006 -3.09282 D80 0.04964 -0.00000 0.00000 -0.00006 -0.00006 0.04958 D81 0.05913 -0.00000 0.00000 -0.00007 -0.00007 0.05906 D82 -3.08166 -0.00000 0.00000 -0.00006 -0.00006 -3.08172 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13514 -0.00000 0.00000 -0.00001 -0.00001 -3.13515 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00001 0.00001 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-8.809251D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200642 5.357081 7.722681 2 9 0 -0.350337 7.417661 1.470764 3 9 0 2.953032 10.149579 4.813951 4 8 0 2.730526 5.925537 5.047786 5 1 0 1.785876 5.732429 4.980421 6 7 0 5.157764 6.088624 1.631123 7 7 0 4.905911 8.150344 2.525098 8 7 0 4.746083 7.199319 3.470543 9 7 0 1.883084 7.727618 8.746275 10 7 0 -0.105874 9.147195 15.942157 11 6 0 5.151225 7.434037 1.443927 12 6 0 4.894562 5.980235 2.920174 13 6 0 4.414740 7.548958 4.827987 14 6 0 2.915062 7.316998 5.135232 15 6 0 2.014599 8.094475 4.123519 16 6 0 1.193858 7.391050 3.236697 17 6 0 0.433593 8.105349 2.323397 18 6 0 0.416621 9.500911 2.307421 19 6 0 1.256344 10.198345 3.160843 20 6 0 2.045556 9.486268 4.024508 21 6 0 2.563438 7.842089 6.471010 22 6 0 2.206553 7.121617 7.593471 23 6 0 1.769029 5.504591 9.340601 24 6 0 1.643034 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069417 6.427816 12.128635 27 6 0 0.715342 6.893326 13.384767 28 6 0 0.558093 8.269108 13.595887 29 6 0 0.758903 9.171609 12.542471 30 6 0 1.112224 8.695748 11.291221 31 6 0 0.191974 8.753362 14.890237 32 1 0 5.338796 7.900887 0.486262 33 1 0 4.803960 5.067570 3.491064 34 1 0 1.168697 6.308303 3.199125 35 1 0 -0.299781 9.996154 1.651417 36 1 0 2.577588 8.920123 6.596197 37 1 0 1.618284 4.621557 9.947181 38 1 0 1.190645 5.359523 11.987073 39 1 0 0.561371 6.197748 14.202205 40 1 0 0.636778 10.236142 12.709731 41 1 0 1.268949 9.385411 10.469561 42 1 0 4.668681 8.597145 4.970088 43 1 0 4.999633 6.932022 5.514436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059741 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440845 4.571781 0.966537 0.000000 6 N 6.810785 5.668442 5.610934 4.194242 4.765952 7 N 6.491199 5.410785 3.612412 4.005749 4.648607 8 N 5.287134 5.479077 3.704566 2.858791 3.632399 9 N 2.601545 7.616908 4.740660 4.200533 4.262850 10 N 9.340491 14.576428 11.584414 11.709465 11.636108 11 C 7.241715 5.501652 4.854202 4.595993 5.169897 12 C 5.541624 5.628140 4.973867 3.035255 3.737640 13 C 4.252741 5.830449 2.983289 2.349549 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525693 3.617749 2.362372 2.463963 2.523065 16 C 5.027395 2.346010 3.632066 2.790900 2.478323 17 C 6.310920 1.347013 4.090148 4.177294 3.810406 18 C 7.048340 2.372372 3.624478 5.064292 4.818842 19 C 6.718623 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641752 4.177502 2.861061 2.989121 23 C 1.680987 8.371731 6.593052 4.419268 4.366162 24 C 2.560208 8.510921 6.059648 4.890891 4.877309 25 C 3.989391 9.733935 7.067454 6.350243 6.312804 26 C 4.673176 10.797486 8.420459 7.290404 7.217607 27 C 6.051891 11.973056 9.437655 8.631502 8.551419 28 C 6.758137 12.188881 9.294854 9.125887 9.064682 29 C 6.313447 11.264521 8.093247 8.402058 8.370618 30 C 5.006579 10.010693 6.888921 7.019505 7.004375 31 C 8.181891 13.496683 10.540608 10.550578 10.481938 32 H 8.287624 5.793875 5.429307 5.613607 6.125595 33 H 4.976712 6.014259 5.568013 2.731047 3.430605 34 H 4.736274 2.554480 4.532870 2.450178 1.971182 35 H 8.039487 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414236 9.140203 7.660981 5.190522 5.092232 38 H 4.382367 10.826048 8.803654 7.130590 7.041771 39 H 6.736332 12.822207 10.463094 9.411839 9.314357 40 H 7.149936 11.628956 8.228966 9.037173 9.019208 41 H 4.963955 9.352672 5.950296 6.595649 6.613786 42 H 4.915893 6.231131 2.319025 3.301511 4.064145 43 H 3.897580 6.723786 3.877102 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002200 6.929590 6.025713 0.000000 10 N 15.552055 14.357199 13.523197 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787179 14.304056 13 C 3.592297 2.430270 1.440379 4.668424 12.104341 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484971 3.304203 2.947658 4.639154 12.053415 16 C 4.470652 3.855158 3.565074 5.562712 12.891938 17 C 5.183070 4.477090 4.553505 6.595230 13.669202 18 C 5.880435 4.693095 5.039288 6.837683 13.649327 19 C 5.869491 4.232945 4.611762 6.139571 12.896610 20 C 5.192120 3.494933 3.581879 5.041262 12.115031 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833800 4.842911 1.341949 8.896676 23 C 8.441603 7.955572 6.796509 2.303928 7.769451 24 C 8.857448 8.011280 6.991075 1.335947 6.853958 25 C 10.280557 9.321503 8.355861 2.435663 5.383672 26 C 11.270643 10.483974 9.437990 3.713745 4.829004 27 C 12.590901 11.707834 10.706650 4.855438 3.506360 28 C 13.002578 11.894536 11.009373 5.056437 2.591693 29 C 12.161919 10.889831 10.103831 4.214261 3.508034 30 C 10.792635 9.567364 8.752557 2.829886 4.828951 31 C 14.407082 13.246943 12.392110 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574543 13.992124 34 H 4.291799 4.220686 3.696656 5.770241 13.117496 35 H 6.712227 5.591919 6.049153 7.761968 14.317247 36 H 6.271097 4.752631 4.175315 2.554845 9.726227 37 H 9.156256 8.851449 7.640342 3.340646 7.706741 38 H 11.113744 10.541388 9.410488 4.073098 5.627620 39 H 13.385471 12.611205 11.562160 5.818471 3.488823 40 H 12.663995 11.238452 10.557996 4.853345 3.490833 41 H 10.203415 8.824250 8.115154 2.468837 5.647671 42 H 4.204826 2.496775 2.051474 4.772338 11.978532 43 H 3.976989 3.229433 2.076833 4.559674 11.819922 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257581 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344724 3.973135 3.596001 2.563682 1.398170 17 C 4.845635 4.977198 4.736251 3.832180 2.395859 18 C 5.237754 5.729100 5.113543 4.359839 2.798179 19 C 5.075362 5.575572 4.446806 3.866745 2.434741 20 C 4.529485 4.650662 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423971 22 C 6.825364 5.510703 3.564633 2.565756 3.608860 23 C 8.804514 7.156611 5.616307 4.720524 5.829730 24 C 9.012895 7.592363 5.670564 4.786021 5.750350 25 C 10.377929 9.017948 6.991404 6.156783 7.027241 26 C 11.482013 9.981373 8.108490 7.287300 8.231221 27 C 12.749631 11.305190 9.345260 8.548281 9.428761 28 C 13.017847 11.747968 9.605645 8.834280 9.585283 29 C 12.061895 10.948842 8.689729 7.934469 8.579961 30 C 10.717959 9.578858 7.348138 6.561051 7.249259 31 C 14.392291 13.156252 10.978671 10.229295 10.939758 32 H 1.081783 3.132121 4.452899 5.275256 4.931268 33 H 3.148258 1.080315 2.845372 3.366177 4.164455 34 H 4.495389 3.750668 3.837865 2.795669 2.181849 35 H 6.026687 6.687193 6.189189 5.445186 3.883816 36 H 5.947937 5.246376 2.895132 2.195067 2.666981 37 H 9.627930 7.871393 6.526560 5.665853 6.792147 38 H 11.451975 9.813916 8.151130 7.331648 8.366262 39 H 13.615022 12.087517 10.224979 9.434119 10.358057 40 H 12.455937 11.492471 9.144170 8.431194 8.955901 41 H 10.017086 9.040660 6.715350 5.953410 6.518800 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541182 4.669929 4.969505 4.268213 2.992807 22 C 4.481030 5.646663 6.066896 5.478809 4.284273 23 C 6.414608 7.601874 8.201537 7.777119 6.647636 24 C 6.526740 7.604437 7.972060 7.378916 6.293454 25 C 7.832306 8.819823 9.068326 8.414724 7.409749 26 C 8.944824 9.968003 10.311464 9.730012 8.716872 27 C 10.171531 11.131141 11.384038 10.758460 9.803431 28 C 10.415758 11.274367 11.356356 10.634832 9.762444 29 C 9.484567 10.279699 10.246064 9.450744 8.620335 30 C 8.159918 9.012824 9.046591 8.269318 7.368932 31 C 11.775597 12.585856 12.607004 11.865899 11.047035 32 H 5.000534 5.241935 5.486757 5.394266 5.087047 33 H 4.300709 5.449005 6.348564 6.246557 5.236244 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896305 2.686478 37 H 7.271920 8.465364 9.144289 8.791243 7.676329 38 H 8.983106 10.074688 10.556793 10.065826 9.009070 39 H 11.048366 12.031682 12.345757 11.764329 10.798273 40 H 9.906729 10.604599 10.430585 9.569042 8.830633 41 H 7.503162 8.288328 8.207334 7.353801 6.492457 42 H 4.066167 5.018248 5.097706 4.181059 2.926679 43 H 4.459005 5.692815 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403876 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971855 3.755162 2.420694 30 C 5.105800 4.165189 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221626 32 H 6.597217 7.805808 9.843007 10.006240 11.351957 33 H 4.647362 5.272132 6.604459 7.213970 8.658965 34 H 3.873375 4.587909 6.222868 6.566110 7.934734 35 H 6.005538 7.060643 9.142082 8.880144 9.914656 36 H 1.085371 2.089700 4.455488 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712819 2.746668 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477272 3.778328 4.072517 2.667565 2.149516 42 H 2.693497 3.888624 6.088781 5.900620 7.096790 43 H 2.770974 3.487065 5.207101 5.385786 6.700975 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487690 13.739103 13.958975 12.959256 11.629397 33 H 9.508139 10.859813 11.418611 10.730032 9.361359 34 H 8.930862 10.212497 10.597654 9.780826 8.437127 35 H 11.152571 12.179061 12.099132 10.973410 9.829071 36 H 6.252523 7.325336 7.314221 6.223265 4.923503 37 H 2.884886 4.218203 5.267038 5.308205 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300933 9.451915 9.560802 8.541507 7.253608 43 H 7.710282 8.960957 9.317989 8.508396 7.182891 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837314 4.164441 0.000000 34 H 11.983923 5.223569 3.852244 0.000000 35 H 13.306116 6.127094 7.329625 4.260524 0.000000 36 H 8.631921 6.781919 5.425933 4.510729 5.821335 37 H 6.598484 10.682004 7.213107 6.970187 10.069010 38 H 4.576446 12.487368 9.237070 8.839044 11.425651 39 H 2.672267 14.623665 11.576071 11.020383 13.141224 40 H 2.674152 13.303217 11.360606 10.303519 11.100498 41 H 4.593663 10.882726 8.935294 7.895435 8.977393 42 H 10.884607 4.586777 3.829323 4.541475 6.136483 43 H 10.692825 5.131887 2.758352 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607800 2.211025 0.000000 39 H 8.326332 4.659042 2.450595 0.000000 40 H 6.547820 6.333925 4.960889 4.306018 0.000000 41 H 4.114848 4.805125 4.303109 4.959284 2.478254 42 H 2.668561 7.062696 8.474492 10.385523 8.879450 43 H 3.314974 6.034981 7.673081 9.783387 9.040132 41 42 43 41 H 0.000000 42 H 6.513351 0.000000 43 H 6.670111 1.782829 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): 0.3167416 0.0585091 0.0553886 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 2805.6459111355 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1918 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2900 231. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000238 0.000000077 0.000000214 2 9 -0.000001541 -0.000000492 0.000000724 3 9 -0.000000556 -0.000000173 -0.000000464 4 8 -0.000000556 -0.000000184 0.000000002 5 1 -0.000000528 -0.000000168 0.000000272 6 7 -0.000001655 -0.000000486 -0.000000711 7 7 -0.000001057 -0.000000426 -0.000000803 8 7 -0.000001190 -0.000000336 -0.000000694 9 7 0.000000520 0.000000125 0.000000093 10 7 0.000002539 0.000000831 0.000000504 11 6 -0.000001539 -0.000000473 -0.000000890 12 6 -0.000000854 -0.000000391 -0.000000552 13 6 -0.000000575 -0.000000201 -0.000000617 14 6 -0.000000545 -0.000000178 -0.000000163 15 6 -0.000000763 -0.000000223 -0.000000021 16 6 -0.000001057 -0.000000334 0.000000259 17 6 -0.000001294 -0.000000453 0.000000457 18 6 -0.000001313 -0.000000474 0.000000253 19 6 -0.000000995 -0.000000206 0.000000046 20 6 -0.000000854 -0.000000322 -0.000000079 21 6 -0.000000136 -0.000000060 -0.000000051 22 6 0.000000225 0.000000129 -0.000000062 23 6 0.000000638 0.000000220 0.000000332 24 6 0.000000773 0.000000280 0.000000163 25 6 0.000001193 0.000000347 0.000000302 26 6 0.000001473 0.000000489 0.000000420 27 6 0.000001840 0.000000565 0.000000445 28 6 0.000001879 0.000000636 0.000000377 29 6 0.000001575 0.000000520 0.000000233 30 6 0.000001216 0.000000422 0.000000212 31 6 0.000002261 0.000000735 0.000000446 32 1 -0.000001812 -0.000000591 -0.000000929 33 1 -0.000000966 -0.000000308 -0.000000525 34 1 -0.000001042 -0.000000336 0.000000390 35 1 -0.000001477 -0.000000458 0.000000462 36 1 -0.000000084 -0.000000051 -0.000000251 37 1 0.000000848 0.000000291 0.000000432 38 1 0.000001439 0.000000465 0.000000468 39 1 0.000002053 0.000000669 0.000000583 40 1 0.000001634 0.000000529 0.000000189 41 1 0.000000999 0.000000324 0.000000089 42 1 -0.000000546 -0.000000193 -0.000000793 43 1 -0.000000403 -0.000000136 -0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002539 RMS 0.000000794 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 0.000000027 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= 0.00D+00 DEPred=-8.81D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.42109093D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365014D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00001 -0.00001 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00001 -0.00001 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 -0.00000 -0.00000 3.10572 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 -0.00000 -0.00000 -1.31345 D24 2.85453 -0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00001 -0.00001 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00001 -0.00001 2.00500 D42 -1.08076 0.00000 0.00000 -0.00001 -0.00001 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00001 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0.00008 0.00008 0.05914 D82 -3.08172 0.00000 0.00000 0.00007 0.00007 -3.08165 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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 0.000052 0.000004 NO Predicted change in Energy=-1.210916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200610 5.357083 7.722676 2 9 0 -0.350308 7.417696 1.470720 3 9 0 2.953038 10.149580 4.813957 4 8 0 2.730491 5.925539 5.047782 5 1 0 1.785838 5.732441 4.980413 6 7 0 5.157762 6.088604 1.631140 7 7 0 4.905921 8.150326 2.525114 8 7 0 4.746076 7.199301 3.470557 9 7 0 1.883068 7.727621 8.746274 10 7 0 -0.105844 9.147183 15.942173 11 6 0 5.151236 7.434017 1.443944 12 6 0 4.894552 5.980216 2.920190 13 6 0 4.414724 7.548942 4.827999 14 6 0 2.915041 7.316999 5.135230 15 6 0 2.014597 8.094486 4.123509 16 6 0 1.193863 7.391069 3.236673 17 6 0 0.433616 8.105376 2.323364 18 6 0 0.416656 9.500938 2.307390 19 6 0 1.256373 10.198363 3.160826 20 6 0 2.045566 9.486278 4.024501 21 6 0 2.563415 7.842091 6.471007 22 6 0 2.206529 7.121619 7.593469 23 6 0 1.769007 5.504593 9.340599 24 6 0 1.643022 6.851169 9.725541 25 6 0 1.270525 7.320971 11.068317 26 6 0 1.069505 6.427819 12.128658 27 6 0 0.715439 6.893327 13.384794 28 6 0 0.558109 8.269102 13.595897 29 6 0 0.758829 9.171600 12.542461 30 6 0 1.112142 8.695742 11.291208 31 6 0 0.191998 8.753353 14.890251 32 1 0 5.338818 7.900866 0.486281 33 1 0 4.803937 5.067552 3.491078 34 1 0 1.168695 6.308323 3.199098 35 1 0 -0.299731 9.996188 1.651375 36 1 0 2.577569 8.920125 6.596195 37 1 0 1.618255 4.621560 9.947178 38 1 0 1.190803 5.359532 11.987110 39 1 0 0.561539 6.197751 14.202248 40 1 0 0.636641 10.236127 12.709709 41 1 0 1.268799 9.385402 10.469533 42 1 0 4.668676 8.597127 4.970104 43 1 0 4.999604 6.931999 5.514452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059764 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785493 4.951084 4.236357 0.000000 5 H 2.798738 4.440851 4.571780 0.966537 0.000000 6 N 6.810776 5.668426 5.610941 4.194243 4.765957 7 N 6.491191 5.410771 3.612420 4.005749 4.648610 8 N 5.287124 5.479068 3.704572 2.858792 3.632403 9 N 2.601546 7.616936 4.740658 4.200532 4.262852 10 N 9.340489 14.576483 11.584418 11.709464 11.636112 11 C 7.241707 5.501634 4.854209 4.595993 5.169901 12 C 5.541614 5.628132 4.973875 3.035259 3.737648 13 C 4.252729 5.830445 2.983294 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525702 3.617749 2.362372 2.463963 2.523067 16 C 5.027411 2.346010 3.632067 2.790899 2.478328 17 C 6.310939 1.347013 4.090148 4.177293 3.810411 18 C 7.048357 2.372372 3.624479 5.064292 4.818846 19 C 6.718635 3.629049 2.369366 4.898025 4.851360 20 C 5.545339 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802824 2.867425 2.393043 2.697613 22 C 1.769270 6.641772 4.177500 2.861060 2.989123 23 C 1.680986 8.371766 6.593050 4.419267 4.366167 24 C 2.560208 8.510957 6.059646 4.890890 4.877313 25 C 3.989390 9.733978 7.067453 6.350242 6.312808 26 C 4.673174 10.797564 8.420454 7.290403 7.217624 27 C 6.051889 11.973135 9.437652 8.631502 8.551434 28 C 6.758136 12.188931 9.294856 9.125887 9.064686 29 C 6.313446 11.264538 8.093254 8.402058 8.370611 30 C 5.006579 10.010702 6.888927 7.019505 7.004366 31 C 8.181889 13.496737 10.540611 10.550577 10.481942 32 H 8.287617 5.793853 5.429313 5.613606 6.125598 33 H 4.976702 6.014256 5.568020 2.731053 3.430615 34 H 4.736292 2.554481 4.532869 2.450176 1.971190 35 H 8.039508 2.585308 4.539378 6.106390 5.797554 36 H 3.755838 6.090998 2.197478 3.374687 3.660452 37 H 2.414238 9.140239 7.660979 5.190522 5.092239 38 H 4.382364 10.826150 8.803644 7.130587 7.041798 39 H 6.736330 12.822307 10.463088 9.411839 9.314379 40 H 7.149935 11.628951 8.228978 9.037173 9.019194 41 H 4.963955 9.352647 5.950308 6.595648 6.613765 42 H 4.915881 6.231127 2.319032 3.301511 4.064145 43 H 3.897561 6.723782 3.877107 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002195 6.929585 6.025706 0.000000 10 N 15.552045 14.357193 13.523187 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005695 15.516780 12 C 1.320104 2.205808 1.345778 6.787173 14.304045 13 C 3.592297 2.430270 1.440379 4.668414 12.104329 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484969 3.304200 2.947657 4.639165 12.053434 16 C 4.470642 3.855148 3.565067 5.562732 12.891971 17 C 5.183058 4.477079 4.553497 6.595255 13.669248 18 C 5.880427 4.693086 5.039283 6.837708 13.649376 19 C 5.869488 4.232941 4.611761 6.139589 12.896646 20 C 5.192122 3.494934 3.581881 5.041272 12.115051 21 C 5.764517 4.599175 3.765619 2.377565 9.926288 22 C 6.732477 5.833795 4.842905 1.341949 8.896676 23 C 8.441592 7.955561 6.796496 2.303928 7.769447 24 C 8.857439 8.011271 6.991063 1.335947 6.853958 25 C 10.280547 9.321494 8.355849 2.435663 5.383671 26 C 11.270617 10.483948 9.437959 3.713744 4.829004 27 C 12.590877 11.707811 10.706622 4.855437 3.506360 28 C 13.002568 11.894529 11.009362 5.056437 2.591693 29 C 12.161924 10.889839 10.103838 4.214264 3.508034 30 C 10.792642 9.567374 8.752565 2.829889 4.828951 31 C 14.407072 13.246936 12.392099 6.454479 1.162047 32 H 2.151227 2.099160 3.122409 8.955429 16.434179 33 H 2.151071 3.232179 2.132633 6.574537 13.992109 34 H 4.291785 4.220674 3.696646 5.770260 13.117528 35 H 6.712216 5.591909 6.049146 7.761997 14.317308 36 H 6.271098 4.752632 4.175317 2.554846 9.726231 37 H 9.156245 8.851439 7.640330 3.340645 7.706734 38 H 11.113704 10.541347 9.410440 4.073094 5.627621 39 H 13.385437 12.611172 11.562121 5.818470 3.488823 40 H 12.664011 11.238474 10.558016 4.853349 3.490832 41 H 10.203435 8.824276 8.115180 2.468842 5.647671 42 H 4.204827 2.496776 2.051474 4.772328 11.978518 43 H 3.976989 3.229433 2.076833 4.559659 11.819899 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769914 2.560183 1.561687 0.000000 16 C 4.344712 3.973131 3.595997 2.563681 1.398169 17 C 4.845621 4.977193 4.736247 3.832179 2.395859 18 C 5.237743 5.729097 5.113541 4.359839 2.798180 19 C 5.075357 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423975 22 C 6.825360 5.510699 3.564625 2.565755 3.608868 23 C 8.804504 7.156598 5.616292 4.720523 5.829742 24 C 9.012886 7.592352 5.670550 4.786020 5.750363 25 C 10.377921 9.017936 6.991390 6.156783 7.027256 26 C 11.481989 9.981344 8.108455 7.287296 8.231245 27 C 12.749609 11.305162 9.345228 8.548278 9.428786 28 C 13.017839 11.747956 9.605632 8.834281 9.585301 29 C 12.061903 10.948846 8.689736 7.934473 8.579970 30 C 10.717968 9.578865 7.348148 6.561055 7.249266 31 C 14.392284 13.156241 10.978659 10.229297 10.939777 32 H 1.081783 3.132121 4.452899 5.275256 4.931263 33 H 3.148258 1.080315 2.845372 3.366181 4.164459 34 H 4.495373 3.750660 3.837859 2.795668 2.181848 35 H 6.026673 6.687189 6.189187 5.445186 3.883816 36 H 5.947938 5.246379 2.895134 2.195067 2.666983 37 H 9.627920 7.871381 6.526546 5.665853 6.792159 38 H 11.451937 9.813870 8.151077 7.331639 8.366291 39 H 13.614991 12.087480 10.224936 9.434114 10.358087 40 H 12.455956 11.492488 9.144191 8.431201 8.955905 41 H 10.017109 9.040683 6.715381 5.953418 6.518796 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541188 4.669936 4.969512 4.268217 2.992810 22 C 4.481045 5.646681 6.066913 5.478821 4.284280 23 C 6.414631 7.601903 8.201564 7.777138 6.647646 24 C 6.526764 7.604467 7.972089 7.378936 6.293465 25 C 7.832333 8.819859 9.068362 8.414749 7.409763 26 C 8.944872 9.968067 10.311527 9.730054 8.716894 27 C 10.171578 11.131205 11.384102 10.758504 9.803455 28 C 10.415789 11.274409 11.356400 10.634864 9.762462 29 C 9.484579 10.279715 10.246083 9.450760 8.620345 30 C 8.159926 9.012833 9.046603 8.269329 7.368939 31 C 11.775629 12.585901 12.607051 11.865933 11.047055 32 H 5.000520 5.241918 5.486743 5.394260 5.087046 33 H 4.300708 5.449004 6.348564 6.246560 5.236248 34 H 1.083690 2.129942 3.399044 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941960 4.849478 4.837431 3.896308 2.686479 37 H 7.271944 8.465394 9.144317 8.791261 7.676339 38 H 8.983168 10.074769 10.556871 10.065877 9.009095 39 H 11.048425 12.031761 12.345836 11.764383 10.798300 40 H 9.906729 10.604597 10.430587 9.569047 8.830639 41 H 7.503149 8.288309 8.207318 7.353792 6.492456 42 H 4.066163 5.018245 5.097704 4.181059 2.926681 43 H 4.459002 5.692812 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726746 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403873 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471992 5.548944 4.971853 3.755161 2.420694 30 C 5.105806 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621181 5.691925 4.221625 32 H 6.597216 7.805804 9.842998 10.006233 11.351950 33 H 4.647363 5.272128 6.604446 7.213959 8.658952 34 H 3.873381 4.587924 6.222892 6.566135 7.934761 35 H 6.005546 7.060663 9.142115 8.880179 9.914700 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943584 38 H 6.202786 4.841563 2.712818 2.746666 2.167436 39 H 8.153738 6.872808 5.057082 4.651609 3.403793 40 H 6.954514 6.191981 5.917818 4.623419 3.405013 41 H 4.477281 3.778332 4.072515 2.667565 2.149516 42 H 2.693494 3.888615 6.088765 5.900604 7.096774 43 H 2.770972 3.487052 5.207076 5.385763 6.700951 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487668 13.739083 13.958969 12.959264 11.629405 33 H 9.508108 10.859783 11.418597 10.730035 9.361365 34 H 8.930911 10.212545 10.597684 9.780837 8.437133 35 H 11.152647 12.179139 12.099187 10.973433 9.829086 36 H 6.252519 7.325334 7.314224 6.223273 4.923512 37 H 2.884884 4.218199 5.267031 5.308198 4.319898 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300893 9.451879 9.560788 8.541517 7.253621 43 H 7.710227 8.960907 9.317965 8.508401 7.182900 31 32 33 34 35 31 C 0.000000 32 H 15.319623 0.000000 33 H 12.837300 4.164441 0.000000 34 H 11.983955 5.223552 3.852240 0.000000 35 H 13.306174 6.127075 7.329624 4.260525 0.000000 36 H 8.631925 6.781920 5.425937 4.510732 5.821341 37 H 6.598476 10.681995 7.213093 6.970212 10.069044 38 H 4.576446 12.487332 9.237021 8.839109 11.425746 39 H 2.672267 14.623637 11.576030 11.020444 13.141321 40 H 2.674152 13.303236 11.360620 10.303517 11.100500 41 H 4.593663 10.882748 8.935316 7.895420 8.977374 42 H 10.884593 4.586778 3.829322 4.541470 6.136481 43 H 10.692802 5.131888 2.758350 4.519480 7.238478 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607791 2.211027 0.000000 39 H 8.326328 4.659039 2.450596 0.000000 40 H 6.547833 6.333917 4.960889 4.306018 0.000000 41 H 4.114864 4.805118 4.303109 4.959284 2.478255 42 H 2.668563 7.062681 8.474431 10.385474 8.879477 43 H 3.314976 6.034957 7.672999 9.783319 9.040156 41 42 43 41 H 0.000000 42 H 6.513391 0.000000 43 H 6.670151 1.782829 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): 0.3167425 0.0585090 0.0553884 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 2805.6455363451 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2346. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2901 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2346. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2836 2590. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000202 0.000000068 0.000000169 2 9 -0.000001517 -0.000000479 0.000000722 3 9 -0.000000609 -0.000000215 -0.000000444 4 8 -0.000000495 -0.000000157 -0.000000020 5 1 -0.000000575 -0.000000181 0.000000278 6 7 -0.000001295 -0.000000494 -0.000000697 7 7 -0.000001437 -0.000000387 -0.000000845 8 7 -0.000000708 -0.000000303 -0.000000688 9 7 0.000000512 0.000000213 0.000000041 10 7 0.000002556 0.000000825 0.000000481 11 6 -0.000001537 -0.000000548 -0.000000751 12 6 -0.000001450 -0.000000352 -0.000000705 13 6 -0.000000599 -0.000000193 -0.000000647 14 6 -0.000000447 -0.000000146 -0.000000215 15 6 -0.000000802 -0.000000291 0.000000018 16 6 -0.000001008 -0.000000327 0.000000326 17 6 -0.000001283 -0.000000364 0.000000419 18 6 -0.000001260 -0.000000345 0.000000392 19 6 -0.000001107 -0.000000482 -0.000000018 20 6 -0.000000745 -0.000000196 -0.000000209 21 6 -0.000000107 -0.000000021 -0.000000236 22 6 0.000000150 -0.000000014 0.000000141 23 6 0.000000722 0.000000228 0.000000264 24 6 0.000000811 0.000000235 0.000000270 25 6 0.000001140 0.000000422 0.000000245 26 6 0.000001454 0.000000470 0.000000399 27 6 0.000001796 0.000000612 0.000000497 28 6 0.000001892 0.000000581 0.000000392 29 6 0.000001611 0.000000524 0.000000259 30 6 0.000001262 0.000000371 0.000000173 31 6 0.000002225 0.000000741 0.000000483 32 1 -0.000001798 -0.000000600 -0.000000912 33 1 -0.000000974 -0.000000334 -0.000000499 34 1 -0.000001054 -0.000000332 0.000000404 35 1 -0.000001463 -0.000000483 0.000000488 36 1 -0.000000083 -0.000000005 -0.000000222 37 1 0.000000840 0.000000265 0.000000411 38 1 0.000001398 0.000000467 0.000000487 39 1 0.000002037 0.000000670 0.000000574 40 1 0.000001648 0.000000539 0.000000192 41 1 0.000001018 0.000000330 0.000000090 42 1 -0.000000537 -0.000000175 -0.000000800 43 1 -0.000000384 -0.000000138 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002556 RMS 0.000000794 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 0.000000032 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= 5.64D-11 DEPred=-1.21D-11 R=-4.66D+00 Trust test=-4.66D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.07327465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44661 0.55339 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 -0.00000 0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 0.00000 3.17660 R3 2.54549 -0.00000 -0.00000 0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 -0.00000 0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 0.00000 2.49464 R9 2.55208 -0.00000 -0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 -0.00000 0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00000 0.00000 2.72192 R13 2.53592 -0.00000 -0.00000 0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 -0.00000 0.00000 2.52457 R15 2.19595 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 -0.00000 0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 0.00000 -0.00000 2.92587 R19 2.05570 0.00000 -0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 -0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 -0.00000 0.00000 2.95116 R22 2.79249 -0.00000 -0.00000 0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 -0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 -0.00000 0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 -0.00000 0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 -0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 -0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 -0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 0.00000 2.61844 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 -0.00000 0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 0.00000 -0.00000 0.00000 -0.00000 2.64867 R43 2.70164 0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04870 0.00000 -0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 -0.00000 0.00000 1.90737 A3 1.78742 -0.00000 -0.00000 0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 -0.00000 0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 -0.00000 0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 -0.00000 0.00000 2.01033 A10 2.15148 -0.00000 -0.00000 0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 -0.00000 0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 -0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 -0.00000 0.00000 2.21693 A14 2.14113 -0.00000 -0.00000 0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 -0.00000 0.00000 -0.00000 1.95354 A16 1.87895 0.00000 -0.00000 0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 -0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 -0.00000 0.00000 1.92255 A19 1.88517 0.00000 -0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 -0.00000 0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13931 D98 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.283043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200628 5.357082 7.722678 2 9 0 -0.350324 7.417677 1.470744 3 9 0 2.953035 10.149579 4.813954 4 8 0 2.730510 5.925538 5.047784 5 1 0 1.785859 5.732434 4.980417 6 7 0 5.157763 6.088615 1.631131 7 7 0 4.905916 8.150336 2.525105 8 7 0 4.746080 7.199311 3.470549 9 7 0 1.883077 7.727620 8.746274 10 7 0 -0.105861 9.147189 15.942164 11 6 0 5.151230 7.434028 1.443935 12 6 0 4.894558 5.980226 2.920181 13 6 0 4.414733 7.548951 4.827992 14 6 0 2.915053 7.316999 5.135231 15 6 0 2.014598 8.094480 4.123514 16 6 0 1.193860 7.391058 3.236686 17 6 0 0.433603 8.105361 2.323382 18 6 0 0.416637 9.500923 2.307407 19 6 0 1.256357 10.198353 3.160835 20 6 0 2.045561 9.486273 4.024505 21 6 0 2.563428 7.842090 6.471008 22 6 0 2.206543 7.121618 7.593470 23 6 0 1.769019 5.504592 9.340600 24 6 0 1.643029 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069456 6.427817 12.128645 27 6 0 0.715386 6.893326 13.384779 28 6 0 0.558100 8.269105 13.595892 29 6 0 0.758870 9.171605 12.542466 30 6 0 1.112187 8.695745 11.291216 31 6 0 0.191984 8.753358 14.890243 32 1 0 5.338806 7.900878 0.486271 33 1 0 4.803950 5.067562 3.491070 34 1 0 1.168696 6.308312 3.199113 35 1 0 -0.299758 9.996169 1.651398 36 1 0 2.577579 8.920124 6.596196 37 1 0 1.618271 4.621558 9.947180 38 1 0 1.190716 5.359527 11.987089 39 1 0 0.561446 6.197749 14.202224 40 1 0 0.636717 10.236135 12.709722 41 1 0 1.268882 9.385407 10.469549 42 1 0 4.668679 8.597137 4.970095 43 1 0 4.999620 6.932012 5.514443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059751 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440847 4.571781 0.966537 0.000000 6 N 6.810781 5.668435 5.610937 4.194242 4.765954 7 N 6.491195 5.410779 3.612415 4.005749 4.648608 8 N 5.287130 5.479073 3.704569 2.858792 3.632401 9 N 2.601545 7.616921 4.740659 4.200533 4.262851 10 N 9.340490 14.576453 11.584416 11.709464 11.636110 11 C 7.241711 5.501644 4.854205 4.595993 5.169898 12 C 5.541620 5.628136 4.973871 3.035257 3.737644 13 C 4.252736 5.830447 2.983291 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525697 3.617749 2.362372 2.463963 2.523066 16 C 5.027402 2.346010 3.632066 2.790900 2.478325 17 C 6.310928 1.347013 4.090148 4.177293 3.810409 18 C 7.048348 2.372372 3.624479 5.064292 4.818844 19 C 6.718629 3.629048 2.369366 4.898026 4.851359 20 C 5.545336 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802820 2.867426 2.393043 2.697614 22 C 1.769270 6.641761 4.177501 2.861060 2.989122 23 C 1.680986 8.371747 6.593051 4.419268 4.366164 24 C 2.560208 8.510937 6.059647 4.890891 4.877311 25 C 3.989390 9.733955 7.067453 6.350243 6.312806 26 C 4.673175 10.797521 8.420457 7.290403 7.217614 27 C 6.051890 11.973091 9.437654 8.631502 8.551426 28 C 6.758137 12.188903 9.294855 9.125887 9.064684 29 C 6.313447 11.264529 8.093250 8.402058 8.370615 30 C 5.006579 10.010697 6.888924 7.019505 7.004371 31 C 8.181890 13.496707 10.540609 10.550577 10.481940 32 H 8.287621 5.793865 5.429310 5.613607 6.125597 33 H 4.976708 6.014258 5.568016 2.731050 3.430610 34 H 4.736282 2.554481 4.532870 2.450177 1.971185 35 H 8.039497 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197480 3.374687 3.660454 37 H 2.414237 9.140219 7.660980 5.190522 5.092235 38 H 4.382366 10.826094 8.803650 7.130589 7.041783 39 H 6.736331 12.822251 10.463091 9.411839 9.314367 40 H 7.149936 11.628954 8.228971 9.037173 9.019201 41 H 4.963955 9.352661 5.950301 6.595649 6.613776 42 H 4.915887 6.231130 2.319028 3.301511 4.064145 43 H 3.897572 6.723784 3.877104 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929588 6.025710 0.000000 10 N 15.552051 14.357196 13.523193 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516784 12 C 1.320105 2.205808 1.345778 6.787177 14.304051 13 C 3.592297 2.430270 1.440379 4.668420 12.104336 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639159 12.053424 16 C 4.470648 3.855153 3.565071 5.562721 12.891953 17 C 5.183065 4.477085 4.553501 6.595241 13.669223 18 C 5.880431 4.693091 5.039285 6.837694 13.649349 19 C 5.869490 4.232943 4.611762 6.139579 12.896626 20 C 5.192121 3.494933 3.581880 5.041267 12.115040 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732480 5.833798 4.842909 1.341949 8.896676 23 C 8.441598 7.955567 6.796504 2.303928 7.769449 24 C 8.857444 8.011276 6.991069 1.335947 6.853958 25 C 10.280552 9.321499 8.355856 2.435663 5.383672 26 C 11.270631 10.483963 9.437976 3.713744 4.829004 27 C 12.590890 11.707823 10.706637 4.855437 3.506360 28 C 13.002574 11.894533 11.009368 5.056437 2.591693 29 C 12.161921 10.889835 10.103834 4.214262 3.508034 30 C 10.792638 9.567368 8.752560 2.829887 4.828951 31 C 14.407077 13.246940 12.392105 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574540 13.992117 34 H 4.291793 4.220681 3.696652 5.770249 13.117511 35 H 6.712222 5.591914 6.049150 7.761981 14.317275 36 H 6.271097 4.752632 4.175316 2.554845 9.726229 37 H 9.156251 8.851444 7.640336 3.340646 7.706738 38 H 11.113726 10.541369 9.410466 4.073096 5.627621 39 H 13.385456 12.611190 11.562142 5.818471 3.488823 40 H 12.664002 11.238462 10.558005 4.853347 3.490832 41 H 10.203424 8.824262 8.115166 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772334 11.978526 43 H 3.976989 3.229433 2.076833 4.559667 11.819911 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177895 3.769913 2.560183 1.561687 0.000000 16 C 4.344719 3.973133 3.595999 2.563681 1.398169 17 C 4.845628 4.977196 4.736249 3.832179 2.395859 18 C 5.237749 5.729099 5.113542 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825362 5.510701 3.564630 2.565755 3.608863 23 C 8.804510 7.156605 5.616301 4.720523 5.829735 24 C 9.012891 7.592358 5.670558 4.786020 5.750356 25 C 10.377926 9.017943 6.991398 6.156783 7.027248 26 C 11.482002 9.981360 8.108474 7.287298 8.231232 27 C 12.749621 11.305178 9.345246 8.548279 9.428772 28 C 13.017843 11.747962 9.605639 8.834281 9.585291 29 C 12.061899 10.948844 8.689732 7.934471 8.579965 30 C 10.717963 9.578861 7.348142 6.561053 7.249262 31 C 14.392288 13.156247 10.978666 10.229296 10.939767 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495382 3.750665 3.837862 2.795669 2.181849 35 H 6.026681 6.687191 6.189188 5.445186 3.883816 36 H 5.947937 5.246377 2.895133 2.195067 2.666982 37 H 9.627926 7.871387 6.526554 5.665853 6.792152 38 H 11.451958 9.813895 8.151107 7.331644 8.366275 39 H 13.615008 12.087501 10.224959 9.434117 10.358071 40 H 12.455946 11.492479 9.144179 8.431197 8.955903 41 H 10.017096 9.040671 6.715363 5.953414 6.518799 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541185 4.669932 4.969508 4.268215 2.992809 22 C 4.481037 5.646671 6.066903 5.478814 4.284276 23 C 6.414619 7.601887 8.201549 7.777127 6.647640 24 C 6.526751 7.604451 7.972073 7.378925 6.293459 25 C 7.832318 8.819839 9.068342 8.414735 7.409755 26 C 8.944845 9.968032 10.311492 9.730031 8.716882 27 C 10.171552 11.131170 11.384067 10.758480 9.803442 28 C 10.415772 11.274386 11.356376 10.634847 9.762452 29 C 9.484572 10.279706 10.246073 9.450752 8.620340 30 C 8.159922 9.012828 9.046597 8.269323 7.368935 31 C 11.775611 12.585876 12.607025 11.865914 11.047044 32 H 5.000528 5.241927 5.486751 5.394263 5.087047 33 H 4.300709 5.449004 6.348564 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941958 4.849475 4.837428 3.896307 2.686478 37 H 7.271931 8.465377 9.144301 8.791251 7.676334 38 H 8.983134 10.074724 10.556828 10.065849 9.009081 39 H 11.048392 12.031717 12.345793 11.764353 10.798285 40 H 9.906729 10.604598 10.430586 9.569045 8.830635 41 H 7.503157 8.288319 8.207327 7.353797 6.492457 42 H 4.066165 5.018246 5.097705 4.181059 2.926680 43 H 4.459004 5.692814 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165190 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805806 9.843003 10.006237 11.351954 33 H 4.647362 5.272130 6.604453 7.213965 8.658959 34 H 3.873377 4.587916 6.222879 6.566121 7.934746 35 H 6.005542 7.060652 9.142097 8.880160 9.914676 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202790 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872809 5.057083 4.651610 3.403793 40 H 6.954510 6.191979 5.917820 4.623419 3.405013 41 H 4.477276 3.778330 4.072516 2.667565 2.149516 42 H 2.693496 3.888620 6.088774 5.900613 7.096783 43 H 2.770973 3.487059 5.207090 5.385776 6.700964 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487680 13.739094 13.958972 12.959260 11.629400 33 H 9.508125 10.859800 11.418605 10.730033 9.361362 34 H 8.930884 10.212519 10.597667 9.780831 8.437130 35 H 11.152605 12.179096 12.099157 10.973421 9.829078 36 H 6.252521 7.325335 7.314223 6.223269 4.923507 37 H 2.884885 4.218201 5.267035 5.308202 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300915 9.451899 9.560796 8.541511 7.253614 43 H 7.710257 8.960934 9.317978 8.508398 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837308 4.164441 0.000000 34 H 11.983937 5.223561 3.852242 0.000000 35 H 13.306142 6.127085 7.329625 4.260525 0.000000 36 H 8.631923 6.781919 5.425935 4.510730 5.821338 37 H 6.598480 10.682000 7.213101 6.970198 10.069025 38 H 4.576446 12.487352 9.237048 8.839073 11.425694 39 H 2.672267 14.623652 11.576052 11.020410 13.141267 40 H 2.674152 13.303226 11.360612 10.303518 11.100499 41 H 4.593663 10.882736 8.935304 7.895428 8.977385 42 H 10.884601 4.586778 3.829323 4.541473 6.136482 43 H 10.692815 5.131888 2.758351 4.519484 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607796 2.211025 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547826 6.333921 4.960889 4.306018 0.000000 41 H 4.114855 4.805122 4.303109 4.959284 2.478255 42 H 2.668562 7.062689 8.474465 10.385501 8.879462 43 H 3.314975 6.034970 7.673044 9.783357 9.040143 41 42 43 41 H 0.000000 42 H 6.513369 0.000000 43 H 6.670129 1.782829 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): 0.3167420 0.0585090 0.0553885 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 2805.6457415382 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2158 1858. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2522 1379. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000222 0.000000070 0.000000183 2 9 -0.000001529 -0.000000485 0.000000723 3 9 -0.000000600 -0.000000207 -0.000000469 4 8 -0.000000534 -0.000000180 -0.000000011 5 1 -0.000000541 -0.000000168 0.000000276 6 7 -0.000001490 -0.000000502 -0.000000696 7 7 -0.000001231 -0.000000396 -0.000000829 8 7 -0.000000968 -0.000000334 -0.000000690 9 7 0.000000519 0.000000162 0.000000066 10 7 0.000002544 0.000000834 0.000000510 11 6 -0.000001538 -0.000000498 -0.000000825 12 6 -0.000001129 -0.000000378 -0.000000625 13 6 -0.000000581 -0.000000193 -0.000000621 14 6 -0.000000509 -0.000000179 -0.000000169 15 6 -0.000000785 -0.000000221 -0.000000016 16 6 -0.000001038 -0.000000327 0.000000285 17 6 -0.000001293 -0.000000424 0.000000440 18 6 -0.000001293 -0.000000424 0.000000310 19 6 -0.000001026 -0.000000333 0.000000039 20 6 -0.000000788 -0.000000257 -0.000000127 21 6 -0.000000124 -0.000000041 -0.000000123 22 6 0.000000198 0.000000081 0.000000010 23 6 0.000000673 0.000000226 0.000000312 24 6 0.000000789 0.000000260 0.000000218 25 6 0.000001170 0.000000373 0.000000276 26 6 0.000001468 0.000000480 0.000000416 27 6 0.000001824 0.000000610 0.000000473 28 6 0.000001880 0.000000627 0.000000396 29 6 0.000001580 0.000000505 0.000000268 30 6 0.000001227 0.000000408 0.000000206 31 6 0.000002260 0.000000715 0.000000404 32 1 -0.000001805 -0.000000594 -0.000000923 33 1 -0.000000970 -0.000000315 -0.000000516 34 1 -0.000001047 -0.000000338 0.000000396 35 1 -0.000001474 -0.000000466 0.000000468 36 1 -0.000000084 -0.000000036 -0.000000239 37 1 0.000000844 0.000000276 0.000000424 38 1 0.000001425 0.000000466 0.000000477 39 1 0.000002052 0.000000669 0.000000577 40 1 0.000001638 0.000000526 0.000000184 41 1 0.000001004 0.000000328 0.000000083 42 1 -0.000000542 -0.000000184 -0.000000798 43 1 -0.000000397 -0.000000135 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002544 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000009 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= -8.96D-11 DEPred=-1.28D-11 R= 6.98D+00 Trust test= 6.98D+00 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.63690701D-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= 8.86365011D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 -0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 -0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 -0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 -0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08145 -0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 -0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 0.00000 0.00000 -0.00000 -0.00000 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00000 -0.00000 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 -0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 0.00000 0.00000 -0.00000 -0.00000 3.10573 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 0.00000 0.00000 -0.00000 -0.00000 -1.31344 D24 2.85453 0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 -0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17957 -0.00000 0.00000 -0.00000 -0.00000 -2.17957 D44 1.01786 -0.00000 0.00000 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D63 -3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06273 -0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00000 -0.00000 0.08284 D72 -3.11797 -0.00000 0.00000 -0.00000 -0.00000 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00000 -0.00000 0.01649 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09279 0.00000 0.00000 0.00003 0.00003 -3.09275 D80 0.04961 0.00000 0.00000 0.00003 0.00003 0.04964 D81 0.05910 0.00000 0.00000 0.00003 0.00003 0.05913 D82 -3.08169 0.00000 0.00000 0.00003 0.00003 -3.08166 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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=-2.188139D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200614 5.357083 7.722676 2 9 0 -0.350312 7.417692 1.470725 3 9 0 2.953037 10.149580 4.813957 4 8 0 2.730495 5.925539 5.047782 5 1 0 1.785843 5.732440 4.980414 6 7 0 5.157762 6.088606 1.631139 7 7 0 4.905920 8.150327 2.525112 8 7 0 4.746077 7.199303 3.470555 9 7 0 1.883070 7.727621 8.746274 10 7 0 -0.105848 9.147184 15.942171 11 6 0 5.151235 7.434018 1.443942 12 6 0 4.894552 5.980218 2.920188 13 6 0 4.414726 7.548945 4.827997 14 6 0 2.915044 7.316999 5.135230 15 6 0 2.014597 8.094485 4.123510 16 6 0 1.193862 7.391067 3.236676 17 6 0 0.433613 8.105373 2.323368 18 6 0 0.416652 9.500935 2.307394 19 6 0 1.256369 10.198361 3.160828 20 6 0 2.045565 9.486277 4.024502 21 6 0 2.563418 7.842091 6.471007 22 6 0 2.206532 7.121619 7.593469 23 6 0 1.769011 5.504593 9.340599 24 6 0 1.643024 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068317 26 6 0 1.069495 6.427819 12.128656 27 6 0 0.715428 6.893327 13.384791 28 6 0 0.558106 8.269103 13.595896 29 6 0 0.758838 9.171601 12.542462 30 6 0 1.112152 8.695742 11.291210 31 6 0 0.191994 8.753354 14.890249 32 1 0 5.338816 7.900868 0.486279 33 1 0 4.803939 5.067554 3.491077 34 1 0 1.168695 6.308321 3.199101 35 1 0 -0.299737 9.996185 1.651381 36 1 0 2.577571 8.920125 6.596195 37 1 0 1.618259 4.621560 9.947178 38 1 0 1.190785 5.359531 11.987106 39 1 0 0.561519 6.197751 14.202243 40 1 0 0.636657 10.236129 12.709711 41 1 0 1.268816 9.385403 10.469536 42 1 0 4.668676 8.597129 4.970101 43 1 0 4.999608 6.932003 5.514450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059761 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785493 4.951084 4.236357 0.000000 5 H 2.798737 4.440850 4.571780 0.966537 0.000000 6 N 6.810777 5.668429 5.610941 4.194242 4.765956 7 N 6.491192 5.410773 3.612419 4.005749 4.648609 8 N 5.287125 5.479069 3.704572 2.858792 3.632402 9 N 2.601546 7.616933 4.740658 4.200532 4.262851 10 N 9.340489 14.576476 11.584418 11.709464 11.636111 11 C 7.241707 5.501636 4.854209 4.595993 5.169900 12 C 5.541614 5.628132 4.973874 3.035258 3.737646 13 C 4.252730 5.830445 2.983293 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525701 3.617749 2.362372 2.463963 2.523067 16 C 5.027409 2.346010 3.632066 2.790900 2.478328 17 C 6.310937 1.347013 4.090148 4.177293 3.810411 18 C 7.048355 2.372372 3.624479 5.064292 4.818846 19 C 6.718634 3.629048 2.369366 4.898025 4.851360 20 C 5.545339 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802823 2.867425 2.393043 2.697613 22 C 1.769270 6.641770 4.177500 2.861060 2.989122 23 C 1.680986 8.371761 6.593051 4.419267 4.366166 24 C 2.560208 8.510953 6.059647 4.890890 4.877312 25 C 3.989390 9.733973 7.067453 6.350242 6.312807 26 C 4.673175 10.797554 8.420455 7.290403 7.217622 27 C 6.051890 11.973125 9.437652 8.631502 8.551432 28 C 6.758136 12.188925 9.294856 9.125887 9.064685 29 C 6.313446 11.264535 8.093253 8.402058 8.370611 30 C 5.006579 10.010701 6.888927 7.019505 7.004367 31 C 8.181889 13.496730 10.540611 10.550577 10.481942 32 H 8.287617 5.793857 5.429314 5.613606 6.125598 33 H 4.976702 6.014256 5.568019 2.731051 3.430613 34 H 4.736290 2.554481 4.532870 2.450176 1.971189 35 H 8.039506 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197478 3.374687 3.660453 37 H 2.414237 9.140235 7.660980 5.190522 5.092238 38 H 4.382365 10.826138 8.803645 7.130588 7.041795 39 H 6.736330 12.822295 10.463089 9.411839 9.314376 40 H 7.149935 11.628951 8.228976 9.037173 9.019195 41 H 4.963955 9.352650 5.950306 6.595648 6.613767 42 H 4.915882 6.231127 2.319030 3.301511 4.064145 43 H 3.897563 6.723782 3.877106 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929586 6.025707 0.000000 10 N 15.552046 14.357194 13.523188 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005695 15.516781 12 C 1.320104 2.205808 1.345778 6.787174 14.304046 13 C 3.592297 2.430270 1.440379 4.668416 12.104331 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484969 3.304201 2.947657 4.639164 12.053432 16 C 4.470644 3.855149 3.565067 5.562729 12.891967 17 C 5.183060 4.477081 4.553498 6.595252 13.669242 18 C 5.880428 4.693088 5.039283 6.837705 13.649370 19 C 5.869489 4.232942 4.611761 6.139587 12.896641 20 C 5.192122 3.494934 3.581881 5.041271 12.115049 21 C 5.764517 4.599176 3.765619 2.377565 9.926288 22 C 6.732478 5.833796 4.842906 1.341949 8.896676 23 C 8.441593 7.955562 6.796498 2.303928 7.769448 24 C 8.857439 8.011272 6.991064 1.335947 6.853958 25 C 10.280548 9.321495 8.355851 2.435663 5.383671 26 C 11.270619 10.483952 9.437963 3.713744 4.829004 27 C 12.590880 11.707814 10.706625 4.855437 3.506360 28 C 13.002569 11.894530 11.009364 5.056437 2.591693 29 C 12.161923 10.889839 10.103837 4.214263 3.508034 30 C 10.792641 9.567373 8.752564 2.829889 4.828951 31 C 14.407073 13.246937 12.392100 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955430 16.434180 33 H 2.151071 3.232179 2.132633 6.574537 13.992110 34 H 4.291787 4.220675 3.696647 5.770258 13.117524 35 H 6.712218 5.591910 6.049147 7.761993 14.317300 36 H 6.271098 4.752633 4.175317 2.554846 9.726230 37 H 9.156245 8.851440 7.640331 3.340645 7.706735 38 H 11.113708 10.541352 9.410446 4.073094 5.627621 39 H 13.385441 12.611176 11.562126 5.818470 3.488823 40 H 12.664009 11.238471 10.558013 4.853348 3.490832 41 H 10.203433 8.824274 8.115177 2.468841 5.647671 42 H 4.204827 2.496776 2.051474 4.772330 11.978521 43 H 3.976989 3.229433 2.076833 4.559660 11.819901 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177893 3.769913 2.560183 1.561687 0.000000 16 C 4.344714 3.973131 3.595997 2.563681 1.398169 17 C 4.845623 4.977194 4.736247 3.832179 2.395859 18 C 5.237745 5.729097 5.113541 4.359839 2.798180 19 C 5.075359 5.575573 4.446806 3.866744 2.434741 20 C 4.529486 4.650665 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825360 5.510699 3.564626 2.565755 3.608867 23 C 8.804505 7.156599 5.616294 4.720523 5.829740 24 C 9.012887 7.592353 5.670552 4.786020 5.750361 25 C 10.377922 9.017937 6.991392 6.156783 7.027255 26 C 11.481992 9.981347 8.108459 7.287297 8.231242 27 C 12.749612 11.305165 9.345232 8.548278 9.428783 28 C 13.017840 11.747957 9.605633 8.834281 9.585299 29 C 12.061902 10.948845 8.689735 7.934473 8.579969 30 C 10.717967 9.578864 7.348147 6.561055 7.249265 31 C 14.392285 13.156242 10.978660 10.229297 10.939774 32 H 1.081783 3.132121 4.452899 5.275256 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164458 34 H 4.495376 3.750660 3.837859 2.795668 2.181848 35 H 6.026676 6.687189 6.189187 5.445186 3.883816 36 H 5.947938 5.246378 2.895134 2.195067 2.666982 37 H 9.627921 7.871381 6.526548 5.665853 6.792158 38 H 11.451941 9.813875 8.151084 7.331640 8.366288 39 H 13.614995 12.087484 10.224941 9.434115 10.358084 40 H 12.455954 11.492485 9.144189 8.431200 8.955904 41 H 10.017106 9.040680 6.715377 5.953417 6.518796 42 H 3.744261 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541187 4.669935 4.969511 4.268217 2.992810 22 C 4.481043 5.646678 6.066910 5.478819 4.284279 23 C 6.414629 7.601899 8.201560 7.777135 6.647645 24 C 6.526761 7.604464 7.972086 7.378934 6.293464 25 C 7.832330 8.819854 9.068357 8.414746 7.409761 26 C 8.944866 9.968059 10.311519 9.730049 8.716891 27 C 10.171572 11.131197 11.384094 10.758499 9.803452 28 C 10.415785 11.274404 11.356394 10.634860 9.762460 29 C 9.484577 10.279712 10.246080 9.450758 8.620344 30 C 8.159925 9.012831 9.046601 8.269327 7.368938 31 C 11.775625 12.585895 12.607045 11.865929 11.047052 32 H 5.000523 5.241921 5.486746 5.394262 5.087047 33 H 4.300708 5.449003 6.348563 6.246559 5.236247 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837430 3.896308 2.686479 37 H 7.271941 8.465390 9.144313 8.791259 7.676338 38 H 8.983160 10.074760 10.556861 10.065871 9.009092 39 H 11.048417 12.031752 12.345827 11.764376 10.798297 40 H 9.906728 10.604597 10.430586 9.569046 8.830638 41 H 7.503150 8.288310 8.207319 7.353793 6.492456 42 H 4.066163 5.018245 5.097704 4.181059 2.926680 43 H 4.459002 5.692812 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726747 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165191 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621182 5.691925 4.221625 32 H 6.597217 7.805804 9.842999 10.006234 11.351951 33 H 4.647362 5.272127 6.604446 7.213959 8.658953 34 H 3.873380 4.587922 6.222889 6.566132 7.934757 35 H 6.005545 7.060660 9.142111 8.880175 9.914695 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943585 38 H 6.202787 4.841564 2.712819 2.746666 2.167436 39 H 8.153739 6.872809 5.057083 4.651609 3.403793 40 H 6.954513 6.191980 5.917818 4.623419 3.405013 41 H 4.477280 3.778332 4.072515 2.667565 2.149516 42 H 2.693495 3.888617 6.088768 5.900607 7.096777 43 H 2.770972 3.487054 5.207079 5.385766 6.700954 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487671 13.739086 13.958970 12.959264 11.629405 33 H 9.508110 10.859786 11.418598 10.730034 9.361363 34 H 8.930905 10.212539 10.597680 9.780835 8.437132 35 H 11.152637 12.179130 12.099180 10.973430 9.829083 36 H 6.252519 7.325334 7.314224 6.223272 4.923511 37 H 2.884884 4.218200 5.267033 5.308199 4.319899 38 H 1.084429 2.128853 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300898 9.451884 9.560790 8.541516 7.253620 43 H 7.710234 8.960913 9.317968 8.508400 7.182899 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837301 4.164441 0.000000 34 H 11.983950 5.223555 3.852239 0.000000 35 H 13.306166 6.127079 7.329624 4.260525 0.000000 36 H 8.631924 6.781920 5.425936 4.510731 5.821340 37 H 6.598477 10.681996 7.213093 6.970209 10.069040 38 H 4.576446 12.487337 9.237026 8.839101 11.425735 39 H 2.672267 14.623640 11.576034 11.020436 13.141309 40 H 2.674152 13.303235 11.360618 10.303516 11.100499 41 H 4.593663 10.882746 8.935312 7.895421 8.977376 42 H 10.884595 4.586778 3.829323 4.541470 6.136480 43 H 10.692805 5.131888 2.758350 4.519481 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607792 2.211027 0.000000 39 H 8.326328 4.659040 2.450596 0.000000 40 H 6.547831 6.333918 4.960889 4.306018 0.000000 41 H 4.114862 4.805119 4.303109 4.959284 2.478255 42 H 2.668563 7.062683 8.474439 10.385480 8.879474 43 H 3.314976 6.034960 7.673009 9.783328 9.040153 41 42 43 41 H 0.000000 42 H 6.513386 0.000000 43 H 6.670146 1.782829 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): 0.3167424 0.0585090 0.0553884 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 2805.6455972765 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1954. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1786 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1954. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2989 859. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000211 0.000000075 0.000000194 2 9 -0.000001528 -0.000000486 0.000000722 3 9 -0.000000578 -0.000000193 -0.000000441 4 8 -0.000000517 -0.000000158 -0.000000010 5 1 -0.000000565 -0.000000183 0.000000276 6 7 -0.000001415 -0.000000483 -0.000000718 7 7 -0.000001311 -0.000000413 -0.000000826 8 7 -0.000000868 -0.000000306 -0.000000683 9 7 0.000000517 0.000000195 0.000000051 10 7 0.000002550 0.000000826 0.000000487 11 6 -0.000001535 -0.000000532 -0.000000800 12 6 -0.000001252 -0.000000353 -0.000000651 13 6 -0.000000594 -0.000000199 -0.000000640 14 6 -0.000000471 -0.000000144 -0.000000214 15 6 -0.000000789 -0.000000293 0.000000011 16 6 -0.000001018 -0.000000332 0.000000312 17 6 -0.000001280 -0.000000378 0.000000429 18 6 -0.000001271 -0.000000375 0.000000353 19 6 -0.000001087 -0.000000402 -0.000000013 20 6 -0.000000794 -0.000000236 -0.000000174 21 6 -0.000000114 -0.000000031 -0.000000182 22 6 0.000000170 0.000000015 0.000000092 23 6 0.000000696 0.000000222 0.000000274 24 6 0.000000792 0.000000243 0.000000234 25 6 0.000001161 0.000000403 0.000000263 26 6 0.000001460 0.000000471 0.000000409 27 6 0.000001805 0.000000599 0.000000484 28 6 0.000001885 0.000000596 0.000000399 29 6 0.000001602 0.000000523 0.000000251 30 6 0.000001251 0.000000393 0.000000179 31 6 0.000002239 0.000000739 0.000000470 32 1 -0.000001804 -0.000000598 -0.000000917 33 1 -0.000000971 -0.000000329 -0.000000505 34 1 -0.000001051 -0.000000330 0.000000400 35 1 -0.000001465 -0.000000479 0.000000485 36 1 -0.000000084 -0.000000015 -0.000000230 37 1 0.000000844 0.000000273 0.000000420 38 1 0.000001409 0.000000463 0.000000479 39 1 0.000002041 0.000000668 0.000000572 40 1 0.000001645 0.000000539 0.000000190 41 1 0.000001013 0.000000327 0.000000092 42 1 -0.000000540 -0.000000182 -0.000000797 43 1 -0.000000389 -0.000000137 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002550 RMS 0.000000793 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 0.000000016 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= 3.37D-11 DEPred=-2.19D-12 R=-1.54D+01 Trust test=-1.54D+01 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-5.26992469D-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= 8.86365008D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 -0.00000 -0.00000 1.84575 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 -0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 -0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86444 -0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04185 -0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00000 0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17957 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10033 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0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09275 -0.00000 0.00000 -0.00005 -0.00005 -3.09281 D80 0.04964 -0.00000 0.00000 -0.00005 -0.00005 0.04959 D81 0.05913 -0.00000 0.00000 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0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 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 0.000037 0.000004 NO Predicted change in Energy=-5.904569D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200637 5.357081 7.722680 2 9 0 -0.350332 7.417667 1.470757 3 9 0 2.953033 10.149579 4.813952 4 8 0 2.730521 5.925537 5.047785 5 1 0 1.785870 5.732431 4.980419 6 7 0 5.157764 6.088621 1.631126 7 7 0 4.905913 8.150341 2.525101 8 7 0 4.746082 7.199316 3.470545 9 7 0 1.883081 7.727619 8.746275 10 7 0 -0.105869 9.147193 15.942159 11 6 0 5.151227 7.434033 1.443930 12 6 0 4.894560 5.980231 2.920177 13 6 0 4.414737 7.548956 4.827989 14 6 0 2.915059 7.316999 5.135231 15 6 0 2.014599 8.094477 4.123518 16 6 0 1.193859 7.391053 3.236693 17 6 0 0.433597 8.105354 2.323391 18 6 0 0.416627 9.500915 2.307416 19 6 0 1.256349 10.198348 3.160840 20 6 0 2.045558 9.486270 4.024507 21 6 0 2.563434 7.842089 6.471009 22 6 0 2.206549 7.121617 7.593471 23 6 0 1.769026 5.504591 9.340601 24 6 0 1.643032 6.851166 9.725541 25 6 0 1.270526 7.320971 11.068314 26 6 0 1.069432 6.427816 12.128639 27 6 0 0.715359 6.893326 13.384772 28 6 0 0.558096 8.269107 13.595889 29 6 0 0.758890 9.171608 12.542469 30 6 0 1.112210 8.695747 11.291219 31 6 0 0.191978 8.753361 14.890239 32 1 0 5.338800 7.900883 0.486265 33 1 0 4.803956 5.067567 3.491066 34 1 0 1.168697 6.308307 3.199120 35 1 0 -0.299772 9.996160 1.651410 36 1 0 2.577584 8.920123 6.596197 37 1 0 1.618279 4.621557 9.947180 38 1 0 1.190673 5.359524 11.987079 39 1 0 0.561400 6.197748 14.202212 40 1 0 0.636754 10.236139 12.709727 41 1 0 1.268923 9.385409 10.469556 42 1 0 4.668680 8.597142 4.970091 43 1 0 4.999628 6.932018 5.514439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059745 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785494 4.951085 4.236357 0.000000 5 H 2.798734 4.440846 4.571781 0.966537 0.000000 6 N 6.810784 5.668439 5.610935 4.194242 4.765953 7 N 6.491198 5.410782 3.612414 4.005749 4.648607 8 N 5.287133 5.479076 3.704567 2.858791 3.632400 9 N 2.601545 7.616913 4.740659 4.200533 4.262850 10 N 9.340490 14.576437 11.584415 11.709464 11.636108 11 C 7.241713 5.501649 4.854203 4.595993 5.169897 12 C 5.541622 5.628138 4.973869 3.035256 3.737641 13 C 4.252739 5.830448 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525695 3.617749 2.362372 2.463963 2.523065 16 C 5.027397 2.346010 3.632066 2.790900 2.478324 17 C 6.310923 1.347013 4.090148 4.177293 3.810407 18 C 7.048343 2.372372 3.624479 5.064292 4.818843 19 C 6.718625 3.629048 2.369366 4.898026 4.851358 20 C 5.545334 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802818 2.867426 2.393043 2.697614 22 C 1.769270 6.641756 4.177501 2.861060 2.989122 23 C 1.680987 8.371737 6.593052 4.419268 4.366163 24 C 2.560208 8.510927 6.059648 4.890891 4.877310 25 C 3.989391 9.733942 7.067454 6.350243 6.312804 26 C 4.673176 10.797499 8.420458 7.290404 7.217610 27 C 6.051891 11.973069 9.437654 8.631502 8.551421 28 C 6.758137 12.188889 9.294854 9.125887 9.064682 29 C 6.313447 11.264523 8.093248 8.402058 8.370616 30 C 5.006579 10.010694 6.888922 7.019505 7.004374 31 C 8.181891 13.496692 10.540608 10.550577 10.481939 32 H 8.287623 5.793872 5.429308 5.613607 6.125596 33 H 4.976710 6.014258 5.568014 2.731048 3.430606 34 H 4.736277 2.554480 4.532870 2.450177 1.971183 35 H 8.039491 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090994 2.197481 3.374687 3.660455 37 H 2.414237 9.140209 7.660981 5.190522 5.092233 38 H 4.382367 10.826065 8.803653 7.130589 7.041776 39 H 6.736332 12.822224 10.463093 9.411839 9.314361 40 H 7.149936 11.628955 8.228968 9.037173 9.019205 41 H 4.963955 9.352667 5.950298 6.595649 6.613782 42 H 4.915891 6.231130 2.319026 3.301511 4.064145 43 H 3.897577 6.723786 3.877103 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002200 6.929590 6.025712 0.000000 10 N 15.552053 14.357198 13.523196 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516786 12 C 1.320105 2.205808 1.345778 6.787178 14.304054 13 C 3.592297 2.430270 1.440379 4.668422 12.104340 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484970 3.304203 2.947658 4.639155 12.053418 16 C 4.470651 3.855156 3.565073 5.562715 12.891943 17 C 5.183068 4.477088 4.553503 6.595234 13.669210 18 C 5.880434 4.693094 5.039287 6.837687 13.649335 19 C 5.869491 4.232944 4.611762 6.139574 12.896615 20 C 5.192121 3.494933 3.581880 5.041264 12.115034 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732481 5.833799 4.842910 1.341949 8.896676 23 C 8.441601 7.955570 6.796507 2.303928 7.769450 24 C 8.857447 8.011279 6.991073 1.335947 6.853958 25 C 10.280555 9.321501 8.355859 2.435663 5.383672 26 C 11.270638 10.483970 9.437985 3.713745 4.829004 27 C 12.590897 11.707830 10.706645 4.855438 3.506360 28 C 13.002577 11.894535 11.009372 5.056437 2.591693 29 C 12.161920 10.889832 10.103833 4.214261 3.508034 30 C 10.792637 9.567366 8.752558 2.829886 4.828951 31 C 14.407080 13.246942 12.392108 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434183 33 H 2.151071 3.232179 2.132633 6.574542 13.992121 34 H 4.291797 4.220684 3.696654 5.770244 13.117501 35 H 6.712226 5.591918 6.049152 7.761973 14.317257 36 H 6.271097 4.752631 4.175315 2.554845 9.726227 37 H 9.156254 8.851447 7.640340 3.340646 7.706740 38 H 11.113737 10.541381 9.410480 4.073097 5.627620 39 H 13.385465 12.611199 11.562153 5.818471 3.488823 40 H 12.663998 11.238456 10.558000 4.853346 3.490832 41 H 10.203418 8.824254 8.115158 2.468838 5.647671 42 H 4.204827 2.496775 2.051474 4.772337 11.978530 43 H 3.976989 3.229433 2.076833 4.559672 11.819918 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344722 3.973134 3.596000 2.563682 1.398170 17 C 4.845632 4.977197 4.736250 3.832180 2.395859 18 C 5.237752 5.729099 5.113543 4.359839 2.798179 19 C 5.075361 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423971 22 C 6.825363 5.510702 3.564632 2.565755 3.608861 23 C 8.804513 7.156608 5.616305 4.720524 5.829732 24 C 9.012893 7.592361 5.670562 4.786021 5.750352 25 C 10.377928 9.017946 6.991402 6.156783 7.027244 26 C 11.482009 9.981368 8.108484 7.287300 8.231225 27 C 12.749627 11.305185 9.345254 8.548280 9.428765 28 C 13.017846 11.747966 9.605642 8.834280 9.585286 29 C 12.061897 10.948842 8.689731 7.934469 8.579962 30 C 10.717961 9.578859 7.348140 6.561051 7.249260 31 C 14.392290 13.156250 10.978669 10.229296 10.939761 32 H 1.081783 3.132121 4.452899 5.275256 4.931268 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495386 3.750667 3.837864 2.795669 2.181849 35 H 6.026685 6.687192 6.189189 5.445186 3.883816 36 H 5.947937 5.246376 2.895132 2.195067 2.666981 37 H 9.627929 7.871391 6.526558 5.665853 6.792149 38 H 11.451968 9.813908 8.151121 7.331646 8.366267 39 H 13.615017 12.087511 10.224971 9.434118 10.358062 40 H 12.455941 11.492474 9.144174 8.431195 8.955901 41 H 10.017090 9.040664 6.715355 5.953412 6.518799 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541183 4.669930 4.969506 4.268213 2.992808 22 C 4.481033 5.646666 6.066899 5.478811 4.284274 23 C 6.414612 7.601879 8.201541 7.777122 6.647638 24 C 6.526744 7.604442 7.972065 7.378919 6.293456 25 C 7.832310 8.819829 9.068331 8.414728 7.409751 26 C 8.944832 9.968014 10.311475 9.730019 8.716875 27 C 10.171539 11.131152 11.384049 10.758467 9.803435 28 C 10.415763 11.274374 11.356363 10.634837 9.762447 29 C 9.484569 10.279701 10.246067 9.450747 8.620336 30 C 8.159919 9.012825 9.046593 8.269320 7.368933 31 C 11.775602 12.585864 12.607012 11.865904 11.047038 32 H 5.000532 5.241933 5.486755 5.394266 5.087047 33 H 4.300709 5.449004 6.348564 6.246557 5.236244 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849474 4.837427 3.896306 2.686478 37 H 7.271924 8.465369 9.144293 8.791246 7.676331 38 H 8.983117 10.074702 10.556806 10.065835 9.009074 39 H 11.048376 12.031695 12.345771 11.764338 10.798277 40 H 9.906728 10.604598 10.430584 9.569043 8.830633 41 H 7.503160 8.288324 8.207331 7.353799 6.492457 42 H 4.066166 5.018247 5.097706 4.181059 2.926679 43 H 4.459005 5.692815 6.155333 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105801 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805807 9.843006 10.006239 11.351956 33 H 4.647362 5.272131 6.604456 7.213968 8.658963 34 H 3.873376 4.587911 6.222872 6.566114 7.934738 35 H 6.005540 7.060647 9.142087 8.880150 9.914663 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202793 4.841567 2.712819 2.746668 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954508 6.191978 5.917820 4.623419 3.405013 41 H 4.477273 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888623 6.088779 5.900617 7.096787 43 H 2.770974 3.487063 5.207097 5.385782 6.700971 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487686 13.739099 13.958974 12.959258 11.629398 33 H 9.508134 10.859808 11.418608 10.730032 9.361360 34 H 8.930870 10.212505 10.597658 9.780828 8.437128 35 H 11.152583 12.179074 12.099141 10.973414 9.829073 36 H 6.252522 7.325335 7.314222 6.223266 4.923505 37 H 2.884886 4.218203 5.267037 5.308204 4.319904 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300926 9.451910 9.560800 8.541509 7.253611 43 H 7.710273 8.960948 9.317985 8.508397 7.182893 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837311 4.164441 0.000000 34 H 11.983928 5.223566 3.852243 0.000000 35 H 13.306125 6.127091 7.329625 4.260524 0.000000 36 H 8.631922 6.781919 5.425933 4.510729 5.821336 37 H 6.598482 10.682002 7.213104 6.970191 10.069015 38 H 4.576446 12.487362 9.237061 8.839055 11.425667 39 H 2.672267 14.623660 11.576063 11.020393 13.141240 40 H 2.674152 13.303221 11.360608 10.303518 11.100498 41 H 4.593663 10.882730 8.935298 7.895432 8.977389 42 H 10.884605 4.586778 3.829323 4.541474 6.136482 43 H 10.692821 5.131887 2.758352 4.519486 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607799 2.211025 0.000000 39 H 8.326332 4.659042 2.450595 0.000000 40 H 6.547822 6.333924 4.960889 4.306018 0.000000 41 H 4.114851 4.805124 4.303109 4.959284 2.478255 42 H 2.668561 7.062694 8.474482 10.385515 8.879455 43 H 3.314975 6.034977 7.673067 9.783375 9.040136 41 42 43 41 H 0.000000 42 H 6.513358 0.000000 43 H 6.670118 1.782829 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): 0.3167417 0.0585090 0.0553885 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 2805.6458544080 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000050 -0.000029 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3430. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2164 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3430. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2506 1725. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000235 0.000000079 0.000000208 2 9 -0.000001539 -0.000000491 0.000000722 3 9 -0.000000560 -0.000000176 -0.000000461 4 8 -0.000000549 -0.000000182 -0.000000001 5 1 -0.000000532 -0.000000168 0.000000273 6 7 -0.000001622 -0.000000487 -0.000000705 7 7 -0.000001092 -0.000000419 -0.000000806 8 7 -0.000001144 -0.000000334 -0.000000702 9 7 0.000000518 0.000000133 0.000000088 10 7 0.000002540 0.000000831 0.000000502 11 6 -0.000001540 -0.000000477 -0.000000875 12 6 -0.000000910 -0.000000392 -0.000000563 13 6 -0.000000578 -0.000000201 -0.000000621 14 6 -0.000000537 -0.000000175 -0.000000169 15 6 -0.000000766 -0.000000231 -0.000000016 16 6 -0.000001053 -0.000000333 0.000000264 17 6 -0.000001294 -0.000000445 0.000000457 18 6 -0.000001309 -0.000000461 0.000000266 19 6 -0.000001004 -0.000000232 0.000000042 20 6 -0.000000846 -0.000000310 -0.000000094 21 6 -0.000000135 -0.000000055 -0.000000069 22 6 0.000000217 0.000000113 -0.000000047 23 6 0.000000647 0.000000220 0.000000327 24 6 0.000000782 0.000000276 0.000000175 25 6 0.000001185 0.000000354 0.000000296 26 6 0.000001469 0.000000486 0.000000420 27 6 0.000001836 0.000000573 0.000000449 28 6 0.000001879 0.000000631 0.000000379 29 6 0.000001579 0.000000517 0.000000238 30 6 0.000001221 0.000000418 0.000000209 31 6 0.000002259 0.000000734 0.000000446 32 1 -0.000001811 -0.000000591 -0.000000928 33 1 -0.000000967 -0.000000311 -0.000000523 34 1 -0.000001043 -0.000000335 0.000000391 35 1 -0.000001476 -0.000000460 0.000000464 36 1 -0.000000083 -0.000000047 -0.000000247 37 1 0.000000846 0.000000289 0.000000430 38 1 0.000001435 0.000000466 0.000000470 39 1 0.000002051 0.000000668 0.000000582 40 1 0.000001636 0.000000530 0.000000189 41 1 0.000001001 0.000000325 0.000000088 42 1 -0.000000546 -0.000000192 -0.000000794 43 1 -0.000000401 -0.000000136 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002540 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000021 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 DE= 3.18D-12 DEPred=-5.90D-12 R=-5.39D-01 Trust test=-5.39D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-8.43949131D-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= 8.86365013D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00000 -0.00000 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 -0.00000 -0.00000 3.10572 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 -0.00000 -0.00000 -1.31345 D24 2.85453 -0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17957 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00000 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0.00006 0.00006 0.05913 D82 -3.08171 0.00000 0.00000 0.00006 0.00006 -3.08165 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.759422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200613 5.357083 7.722676 2 9 0 -0.350311 7.417693 1.470723 3 9 0 2.953037 10.149580 4.813957 4 8 0 2.730494 5.925539 5.047782 5 1 0 1.785842 5.732440 4.980414 6 7 0 5.157762 6.088606 1.631139 7 7 0 4.905921 8.150327 2.525113 8 7 0 4.746077 7.199303 3.470556 9 7 0 1.883069 7.727621 8.746274 10 7 0 -0.105846 9.147184 15.942172 11 6 0 5.151235 7.434018 1.443943 12 6 0 4.894552 5.980218 2.920188 13 6 0 4.414726 7.548944 4.827998 14 6 0 2.915043 7.316999 5.135230 15 6 0 2.014597 8.094485 4.123509 16 6 0 1.193862 7.391067 3.236675 17 6 0 0.433614 8.105374 2.323367 18 6 0 0.416653 9.500936 2.307393 19 6 0 1.256370 10.198362 3.160827 20 6 0 2.045565 9.486278 4.024502 21 6 0 2.563417 7.842091 6.471007 22 6 0 2.206532 7.121619 7.593469 23 6 0 1.769009 5.504593 9.340599 24 6 0 1.643023 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068317 26 6 0 1.069498 6.427819 12.128657 27 6 0 0.715431 6.893327 13.384792 28 6 0 0.558107 8.269102 13.595896 29 6 0 0.758835 9.171601 12.542462 30 6 0 1.112149 8.695742 11.291209 31 6 0 0.191995 8.753354 14.890250 32 1 0 5.338816 7.900868 0.486279 33 1 0 4.803939 5.067554 3.491077 34 1 0 1.168695 6.308321 3.199100 35 1 0 -0.299735 9.996186 1.651379 36 1 0 2.577570 8.920125 6.596195 37 1 0 1.618258 4.621560 9.947178 38 1 0 1.190790 5.359531 11.987107 39 1 0 0.561525 6.197751 14.202244 40 1 0 0.636652 10.236128 12.709711 41 1 0 1.268811 9.385403 10.469535 42 1 0 4.668676 8.597128 4.970102 43 1 0 4.999607 6.932001 5.514451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059762 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785493 4.951084 4.236357 0.000000 5 H 2.798737 4.440850 4.571780 0.966537 0.000000 6 N 6.810777 5.668428 5.610940 4.194243 4.765957 7 N 6.491191 5.410772 3.612419 4.005749 4.648610 8 N 5.287125 5.479069 3.704572 2.858792 3.632403 9 N 2.601546 7.616934 4.740658 4.200532 4.262852 10 N 9.340489 14.576478 11.584418 11.709464 11.636112 11 C 7.241707 5.501635 4.854209 4.595993 5.169900 12 C 5.541615 5.628133 4.973874 3.035259 3.737647 13 C 4.252730 5.830445 2.983293 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525701 3.617749 2.362372 2.463963 2.523067 16 C 5.027410 2.346010 3.632067 2.790899 2.478328 17 C 6.310937 1.347013 4.090148 4.177293 3.810411 18 C 7.048356 2.372372 3.624479 5.064292 4.818846 19 C 6.718634 3.629049 2.369366 4.898025 4.851360 20 C 5.545339 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802823 2.867425 2.393043 2.697613 22 C 1.769270 6.641770 4.177500 2.861060 2.989122 23 C 1.680986 8.371763 6.593050 4.419267 4.366167 24 C 2.560208 8.510954 6.059646 4.890890 4.877313 25 C 3.989390 9.733975 7.067453 6.350242 6.312808 26 C 4.673175 10.797557 8.420455 7.290403 7.217622 27 C 6.051889 11.973128 9.437652 8.631502 8.551433 28 C 6.758136 12.188927 9.294856 9.125887 9.064685 29 C 6.313446 11.264536 8.093253 8.402058 8.370611 30 C 5.006579 10.010701 6.888927 7.019505 7.004367 31 C 8.181889 13.496732 10.540611 10.550577 10.481942 32 H 8.287617 5.793855 5.429313 5.613607 6.125598 33 H 4.976702 6.014256 5.568020 2.731052 3.430614 34 H 4.736290 2.554481 4.532870 2.450176 1.971189 35 H 8.039506 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197478 3.374687 3.660453 37 H 2.414237 9.140236 7.660979 5.190522 5.092238 38 H 4.382364 10.826142 8.803645 7.130588 7.041796 39 H 6.736330 12.822298 10.463089 9.411839 9.314377 40 H 7.149935 11.628951 8.228977 9.037173 9.019195 41 H 4.963955 9.352649 5.950307 6.595648 6.613766 42 H 4.915882 6.231128 2.319031 3.301511 4.064145 43 H 3.897562 6.723782 3.877106 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929586 6.025706 0.000000 10 N 15.552046 14.357193 13.523188 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005695 15.516781 12 C 1.320104 2.205808 1.345778 6.787174 14.304046 13 C 3.592297 2.430270 1.440379 4.668415 12.104330 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484969 3.304200 2.947657 4.639164 12.053433 16 C 4.470643 3.855149 3.565067 5.562730 12.891968 17 C 5.183060 4.477080 4.553498 6.595253 13.669244 18 C 5.880427 4.693087 5.039283 6.837705 13.649372 19 C 5.869489 4.232942 4.611761 6.139587 12.896642 20 C 5.192121 3.494934 3.581881 5.041271 12.115050 21 C 5.764517 4.599175 3.765619 2.377565 9.926288 22 C 6.732478 5.833796 4.842906 1.341949 8.896676 23 C 8.441593 7.955562 6.796497 2.303928 7.769448 24 C 8.857439 8.011272 6.991064 1.335947 6.853958 25 C 10.280548 9.321495 8.355850 2.435663 5.383671 26 C 11.270619 10.483951 9.437962 3.713744 4.829004 27 C 12.590879 11.707813 10.706624 4.855437 3.506360 28 C 13.002569 11.894529 11.009363 5.056437 2.591693 29 C 12.161923 10.889839 10.103837 4.214264 3.508034 30 C 10.792641 9.567373 8.752564 2.829889 4.828951 31 C 14.407073 13.246937 12.392100 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955430 16.434180 33 H 2.151071 3.232179 2.132633 6.574537 13.992110 34 H 4.291786 4.220675 3.696647 5.770258 13.117525 35 H 6.712217 5.591910 6.049147 7.761995 14.317303 36 H 6.271098 4.752632 4.175317 2.554846 9.726231 37 H 9.156245 8.851439 7.640331 3.340645 7.706734 38 H 11.113707 10.541350 9.410444 4.073094 5.627621 39 H 13.385440 12.611175 11.562124 5.818470 3.488823 40 H 12.664009 11.238472 10.558014 4.853349 3.490832 41 H 10.203433 8.824274 8.115178 2.468842 5.647671 42 H 4.204827 2.496776 2.051474 4.772329 11.978520 43 H 3.976989 3.229433 2.076833 4.559660 11.819901 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769914 2.560183 1.561687 0.000000 16 C 4.344713 3.973131 3.595997 2.563681 1.398169 17 C 4.845622 4.977194 4.736247 3.832179 2.395859 18 C 5.237744 5.729097 5.113541 4.359839 2.798180 19 C 5.075358 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825360 5.510699 3.564626 2.565755 3.608867 23 C 8.804505 7.156599 5.616294 4.720523 5.829741 24 C 9.012887 7.592353 5.670552 4.786020 5.750362 25 C 10.377922 9.017937 6.991391 6.156783 7.027255 26 C 11.481991 9.981346 8.108458 7.287297 8.231243 27 C 12.749611 11.305165 9.345231 8.548278 9.428784 28 C 13.017840 11.747957 9.605633 8.834281 9.585299 29 C 12.061902 10.948846 8.689736 7.934473 8.579969 30 C 10.717967 9.578864 7.348147 6.561055 7.249265 31 C 14.392285 13.156242 10.978660 10.229297 10.939775 32 H 1.081783 3.132121 4.452899 5.275256 4.931264 33 H 3.148258 1.080315 2.845372 3.366181 4.164458 34 H 4.495375 3.750661 3.837859 2.795668 2.181848 35 H 6.026674 6.687189 6.189187 5.445186 3.883816 36 H 5.947938 5.246378 2.895134 2.195067 2.666982 37 H 9.627921 7.871381 6.526547 5.665853 6.792158 38 H 11.451940 9.813874 8.151082 7.331640 8.366289 39 H 13.614994 12.087483 10.224939 9.434114 10.358085 40 H 12.455955 11.492486 9.144189 8.431200 8.955904 41 H 10.017107 9.040681 6.715378 5.953418 6.518796 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541188 4.669936 4.969512 4.268217 2.992810 22 C 4.481044 5.646679 6.066911 5.478820 4.284279 23 C 6.414629 7.601900 8.201561 7.777136 6.647645 24 C 6.526762 7.604465 7.972087 7.378934 6.293464 25 C 7.832331 8.819856 9.068359 8.414747 7.409762 26 C 8.944867 9.968061 10.311521 9.730050 8.716892 27 C 10.171574 11.131199 11.384097 10.758500 9.803453 28 C 10.415786 11.274406 11.356396 10.634862 9.762461 29 C 9.484578 10.279713 10.246081 9.450759 8.620344 30 C 8.159925 9.012832 9.046602 8.269328 7.368938 31 C 11.775626 12.585897 12.607047 11.865930 11.047053 32 H 5.000522 5.241920 5.486744 5.394261 5.087046 33 H 4.300708 5.449004 6.348564 6.246559 5.236248 34 H 1.083690 2.129942 3.399044 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837430 3.896308 2.686479 37 H 7.271942 8.465391 9.144314 8.791260 7.676338 38 H 8.983163 10.074762 10.556864 10.065873 9.009093 39 H 11.048420 12.031755 12.345830 11.764378 10.798298 40 H 9.906728 10.604597 10.430586 9.569047 8.830638 41 H 7.503150 8.288310 8.207319 7.353793 6.492456 42 H 4.066164 5.018245 5.097704 4.181059 2.926680 43 H 4.459002 5.692812 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726746 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621181 5.691925 4.221625 32 H 6.597216 7.805804 9.842999 10.006233 11.351951 33 H 4.647363 5.272128 6.604446 7.213960 8.658953 34 H 3.873380 4.587922 6.222890 6.566133 7.934759 35 H 6.005546 7.060661 9.142112 8.880176 9.914696 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943584 38 H 6.202786 4.841564 2.712818 2.746666 2.167436 39 H 8.153739 6.872808 5.057083 4.651609 3.403793 40 H 6.954514 6.191980 5.917818 4.623419 3.405013 41 H 4.477280 3.778332 4.072515 2.667565 2.149516 42 H 2.693495 3.888616 6.088767 5.900606 7.096776 43 H 2.770972 3.487053 5.207078 5.385765 6.700953 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487670 13.739085 13.958970 12.959264 11.629405 33 H 9.508110 10.859786 11.418598 10.730034 9.361364 34 H 8.930907 10.212541 10.597681 9.780836 8.437133 35 H 11.152640 12.179133 12.099182 10.973431 9.829084 36 H 6.252519 7.325334 7.314224 6.223272 4.923511 37 H 2.884884 4.218199 5.267032 5.308199 4.319899 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300896 9.451882 9.560790 8.541516 7.253620 43 H 7.710232 8.960911 9.317967 8.508401 7.182900 31 32 33 34 35 31 C 0.000000 32 H 15.319623 0.000000 33 H 12.837301 4.164441 0.000000 34 H 11.983952 5.223554 3.852240 0.000000 35 H 13.306169 6.127077 7.329624 4.260525 0.000000 36 H 8.631924 6.781920 5.425936 4.510732 5.821340 37 H 6.598477 10.681996 7.213094 6.970210 10.069041 38 H 4.576446 12.487335 9.237025 8.839103 11.425738 39 H 2.672267 14.623639 11.576033 11.020438 13.141313 40 H 2.674152 13.303235 11.360619 10.303516 11.100500 41 H 4.593663 10.882747 8.935314 7.895421 8.977376 42 H 10.884594 4.586778 3.829323 4.541470 6.136481 43 H 10.692804 5.131888 2.758350 4.519481 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607792 2.211027 0.000000 39 H 8.326328 4.659040 2.450596 0.000000 40 H 6.547832 6.333918 4.960889 4.306018 0.000000 41 H 4.114863 4.805119 4.303109 4.959284 2.478255 42 H 2.668563 7.062682 8.474436 10.385478 8.879475 43 H 3.314976 6.034959 7.673006 9.783325 9.040154 41 42 43 41 H 0.000000 42 H 6.513387 0.000000 43 H 6.670148 1.782829 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): 0.3167424 0.0585090 0.0553884 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 2805.6455723036 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 767 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3315 1792. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000207 0.000000070 0.000000174 2 9 -0.000001520 -0.000000480 0.000000723 3 9 -0.000000599 -0.000000208 -0.000000445 4 8 -0.000000503 -0.000000159 -0.000000017 5 1 -0.000000570 -0.000000181 0.000000277 6 7 -0.000001343 -0.000000492 -0.000000704 7 7 -0.000001386 -0.000000398 -0.000000837 8 7 -0.000000774 -0.000000303 -0.000000686 9 7 0.000000513 0.000000206 0.000000045 10 7 0.000002554 0.000000826 0.000000485 11 6 -0.000001537 -0.000000539 -0.000000771 12 6 -0.000001369 -0.000000353 -0.000000684 13 6 -0.000000595 -0.000000194 -0.000000644 14 6 -0.000000458 -0.000000147 -0.000000209 15 6 -0.000000798 -0.000000285 0.000000013 16 6 -0.000001013 -0.000000328 0.000000319 17 6 -0.000001282 -0.000000374 0.000000424 18 6 -0.000001266 -0.000000359 0.000000375 19 6 -0.000001094 -0.000000451 -0.000000012 20 6 -0.000000764 -0.000000213 -0.000000194 21 6 -0.000000110 -0.000000026 -0.000000213 22 6 0.000000159 0.000000002 0.000000117 23 6 0.000000711 0.000000224 0.000000272 24 6 0.000000804 0.000000240 0.000000255 25 6 0.000001148 0.000000414 0.000000253 26 6 0.000001455 0.000000470 0.000000406 27 6 0.000001800 0.000000612 0.000000492 28 6 0.000001889 0.000000589 0.000000395 29 6 0.000001606 0.000000520 0.000000260 30 6 0.000001257 0.000000381 0.000000178 31 6 0.000002233 0.000000737 0.000000468 32 1 -0.000001800 -0.000000599 -0.000000914 33 1 -0.000000973 -0.000000332 -0.000000503 34 1 -0.000001053 -0.000000332 0.000000402 35 1 -0.000001465 -0.000000480 0.000000486 36 1 -0.000000083 -0.000000010 -0.000000226 37 1 0.000000841 0.000000268 0.000000415 38 1 0.000001404 0.000000465 0.000000483 39 1 0.000002039 0.000000669 0.000000573 40 1 0.000001647 0.000000537 0.000000191 41 1 0.000001016 0.000000329 0.000000089 42 1 -0.000000538 -0.000000178 -0.000000799 43 1 -0.000000387 -0.000000138 -0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002554 RMS 0.000000793 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 0.000000025 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= 7.73D-12 DEPred=-6.76D-12 R=-1.14D+00 Trust test=-1.14D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.24941145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365007D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 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2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00001 0.00001 3.13744 D5 -2.86444 0.00000 0.00000 0.00001 0.00001 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10572 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31345 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04185 -0.00000 0.00000 0.00001 0.00001 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00001 0.00001 2.00500 D42 -1.08076 -0.00000 0.00000 0.00001 0.00001 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17956 D44 1.01785 0.00000 0.00000 0.00001 0.00001 1.01786 D45 0.10033 -0.00000 0.00000 -0.00001 -0.00001 0.10032 D46 -3.03403 -0.00000 0.00000 -0.00001 -0.00001 -3.03404 D47 -1.94735 -0.00000 0.00000 -0.00001 -0.00001 -1.94737 D48 1.20147 -0.00000 0.00000 -0.00001 -0.00001 1.20146 D49 2.23810 -0.00000 0.00000 -0.00001 -0.00001 2.23809 D50 -0.89626 -0.00000 0.00000 -0.00001 -0.00001 -0.89627 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 -0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00001 0.00001 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00001 -0.00001 -0.00019 D79 -3.09275 -0.00000 0.00000 -0.00007 -0.00007 -3.09282 D80 0.04965 -0.00000 0.00000 -0.00007 -0.00007 0.04958 D81 0.05913 -0.00000 0.00000 -0.00008 -0.00008 0.05906 D82 -3.08165 -0.00000 0.00000 -0.00007 -0.00007 -3.08173 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00001 -0.00001 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13514 -0.00000 0.00000 -0.00001 -0.00001 -3.13515 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00001 0.00001 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.163061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200644 5.357081 7.722681 2 9 0 -0.350339 7.417658 1.470767 3 9 0 2.953032 10.149579 4.813950 4 8 0 2.730529 5.925537 5.047786 5 1 0 1.785879 5.732428 4.980421 6 7 0 5.157764 6.088626 1.631122 7 7 0 4.905910 8.150345 2.525097 8 7 0 4.746084 7.199320 3.470542 9 7 0 1.883085 7.727618 8.746275 10 7 0 -0.105877 9.147195 15.942156 11 6 0 5.151224 7.434038 1.443926 12 6 0 4.894563 5.980236 2.920173 13 6 0 4.414741 7.548959 4.827986 14 6 0 2.915064 7.316998 5.135232 15 6 0 2.014599 8.094474 4.123520 16 6 0 1.193857 7.391049 3.236698 17 6 0 0.433592 8.105347 2.323399 18 6 0 0.416618 9.500909 2.307423 19 6 0 1.256342 10.198343 3.160844 20 6 0 2.045555 9.486267 4.024508 21 6 0 2.563440 7.842089 6.471010 22 6 0 2.206555 7.121616 7.593472 23 6 0 1.769031 5.504591 9.340601 24 6 0 1.643035 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069411 6.427815 12.128633 27 6 0 0.715336 6.893326 13.384765 28 6 0 0.558092 8.269108 13.595886 29 6 0 0.758908 9.171610 12.542471 30 6 0 1.112229 8.695748 11.291222 31 6 0 0.191972 8.753363 14.890236 32 1 0 5.338795 7.900889 0.486261 33 1 0 4.803962 5.067571 3.491063 34 1 0 1.168697 6.308302 3.199126 35 1 0 -0.299784 9.996151 1.651420 36 1 0 2.577589 8.920123 6.596197 37 1 0 1.618286 4.621556 9.947181 38 1 0 1.190634 5.359522 11.987071 39 1 0 0.561360 6.197747 14.202202 40 1 0 0.636788 10.236143 12.709733 41 1 0 1.268959 9.385412 10.469563 42 1 0 4.668682 8.597147 4.970087 43 1 0 4.999635 6.932024 5.514435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059739 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440844 4.571781 0.966537 0.000000 6 N 6.810786 5.668443 5.610934 4.194242 4.765951 7 N 6.491200 5.410786 3.612411 4.005749 4.648606 8 N 5.287135 5.479078 3.704565 2.858791 3.632399 9 N 2.601545 7.616906 4.740660 4.200533 4.262850 10 N 9.340491 14.576424 11.584414 11.709465 11.636108 11 C 7.241715 5.501653 4.854202 4.595993 5.169896 12 C 5.541625 5.628140 4.973867 3.035255 3.737639 13 C 4.252742 5.830450 2.983288 2.349549 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525693 3.617749 2.362372 2.463963 2.523065 16 C 5.027393 2.346010 3.632066 2.790900 2.478322 17 C 6.310918 1.347013 4.090148 4.177294 3.810406 18 C 7.048338 2.372372 3.624478 5.064292 4.818842 19 C 6.718622 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067068 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641751 4.177502 2.861061 2.989121 23 C 1.680987 8.371729 6.593052 4.419268 4.366161 24 C 2.560208 8.510919 6.059649 4.890891 4.877309 25 C 3.989391 9.733932 7.067454 6.350243 6.312803 26 C 4.673177 10.797481 8.420460 7.290404 7.217606 27 C 6.051891 11.973050 9.437655 8.631502 8.551418 28 C 6.758138 12.188877 9.294854 9.125887 9.064681 29 C 6.313447 11.264520 8.093246 8.402058 8.370618 30 C 5.006579 10.010692 6.888921 7.019505 7.004376 31 C 8.181891 13.496679 10.540608 10.550578 10.481938 32 H 8.287625 5.793877 5.429306 5.613607 6.125595 33 H 4.976713 6.014260 5.568013 2.731047 3.430604 34 H 4.736273 2.554480 4.532870 2.450178 1.971181 35 H 8.039486 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414236 9.140200 7.660981 5.190522 5.092232 38 H 4.382367 10.826041 8.803655 7.130590 7.041769 39 H 6.736332 12.822200 10.463094 9.411839 9.314355 40 H 7.149936 11.628956 8.228965 9.037173 9.019209 41 H 4.963955 9.352674 5.950295 6.595649 6.613787 42 H 4.915893 6.231132 2.319025 3.301511 4.064145 43 H 3.897582 6.723787 3.877102 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929591 6.025713 0.000000 10 N 15.552056 14.357200 13.523198 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787179 14.304057 13 C 3.592297 2.430270 1.440379 4.668424 12.104342 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484971 3.304203 2.947658 4.639153 12.053414 16 C 4.470653 3.855158 3.565074 5.562710 12.891936 17 C 5.183070 4.477091 4.553505 6.595229 13.669199 18 C 5.880436 4.693096 5.039288 6.837682 13.649324 19 C 5.869491 4.232945 4.611762 6.139570 12.896607 20 C 5.192120 3.494933 3.581879 5.041262 12.115030 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833800 4.842912 1.341949 8.896676 23 C 8.441604 7.955572 6.796510 2.303928 7.769451 24 C 8.857449 8.011281 6.991075 1.335947 6.853958 25 C 10.280558 9.321503 8.355862 2.435663 5.383672 26 C 11.270644 10.483976 9.437992 3.713745 4.829004 27 C 12.590903 11.707835 10.706652 4.855438 3.506360 28 C 13.002579 11.894537 11.009374 5.056436 2.591693 29 C 12.161919 10.889830 10.103831 4.214261 3.508034 30 C 10.792635 9.567363 8.752556 2.829885 4.828951 31 C 14.407082 13.246944 12.392110 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574543 13.992125 34 H 4.291800 4.220687 3.696657 5.770239 13.117494 35 H 6.712228 5.591920 6.049153 7.761966 14.317243 36 H 6.271097 4.752631 4.175315 2.554845 9.726227 37 H 9.156256 8.851450 7.640343 3.340646 7.706742 38 H 11.113747 10.541391 9.410491 4.073098 5.627620 39 H 13.385473 12.611207 11.562162 5.818471 3.488823 40 H 12.663994 11.238451 10.557995 4.853345 3.490833 41 H 10.203413 8.824248 8.115152 2.468836 5.647671 42 H 4.204826 2.496775 2.051474 4.772339 11.978533 43 H 3.976989 3.229433 2.076833 4.559676 11.819923 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257581 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344725 3.973135 3.596001 2.563682 1.398170 17 C 4.845636 4.977198 4.736251 3.832180 2.395859 18 C 5.237755 5.729100 5.113543 4.359839 2.798179 19 C 5.075362 5.575572 4.446806 3.866745 2.434741 20 C 4.529485 4.650662 3.164139 2.587562 1.395654 21 C 5.668748 4.637787 2.492542 1.477722 2.423970 22 C 6.825364 5.510704 3.564634 2.565756 3.608859 23 C 8.804515 7.156611 5.616308 4.720524 5.829729 24 C 9.012895 7.592363 5.670565 4.786021 5.750349 25 C 10.377930 9.017948 6.991405 6.156783 7.027240 26 C 11.482015 9.981375 8.108492 7.287300 8.231219 27 C 12.749632 11.305192 9.345262 8.548281 9.428759 28 C 13.017847 11.747968 9.605645 8.834280 9.585282 29 C 12.061895 10.948841 8.689729 7.934468 8.579960 30 C 10.717959 9.578858 7.348138 6.561050 7.249259 31 C 14.392292 13.156253 10.978672 10.229295 10.939757 32 H 1.081783 3.132121 4.452899 5.275257 4.931268 33 H 3.148258 1.080315 2.845372 3.366177 4.164455 34 H 4.495390 3.750669 3.837866 2.795669 2.181849 35 H 6.026688 6.687194 6.189190 5.445186 3.883816 36 H 5.947937 5.246376 2.895132 2.195067 2.666981 37 H 9.627931 7.871394 6.526561 5.665853 6.792146 38 H 11.451978 9.813919 8.151134 7.331648 8.366260 39 H 13.615024 12.087520 10.224981 9.434119 10.358055 40 H 12.455936 11.492470 9.144169 8.431193 8.955901 41 H 10.017084 9.040659 6.715347 5.953410 6.518801 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541181 4.669929 4.969505 4.268212 2.992807 22 C 4.481029 5.646662 6.066895 5.478808 4.284273 23 C 6.414607 7.601872 8.201535 7.777118 6.647635 24 C 6.526738 7.604435 7.972058 7.378914 6.293453 25 C 7.832304 8.819820 9.068323 8.414722 7.409748 26 C 8.944821 9.967999 10.311460 9.730009 8.716870 27 C 10.171528 11.131137 11.384034 10.758457 9.803430 28 C 10.415755 11.274364 11.356353 10.634830 9.762443 29 C 9.484566 10.279698 10.246063 9.450743 8.620334 30 C 8.159918 9.012823 9.046591 8.269317 7.368931 31 C 11.775594 12.585853 12.607001 11.865896 11.047034 32 H 5.000535 5.241936 5.486758 5.394267 5.087047 33 H 4.300709 5.449005 6.348564 6.246557 5.236243 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896305 2.686478 37 H 7.271919 8.465362 9.144287 8.791241 7.676328 38 H 8.983102 10.074682 10.556787 10.065823 9.009068 39 H 11.048362 12.031676 12.345752 11.764326 10.798271 40 H 9.906729 10.604599 10.430584 9.569042 8.830632 41 H 7.503163 8.288329 8.207335 7.353801 6.492457 42 H 4.066167 5.018248 5.097706 4.181059 2.926678 43 H 4.459005 5.692816 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403876 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971856 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221626 32 H 6.597217 7.805808 9.843008 10.006241 11.351958 33 H 4.647361 5.272132 6.604460 7.213971 8.658966 34 H 3.873374 4.587908 6.222866 6.566109 7.934732 35 H 6.005538 7.060642 9.142080 8.880141 9.914653 36 H 1.085371 2.089700 4.455488 3.866104 4.926004 37 H 4.832071 3.483720 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712819 2.746668 2.167436 39 H 8.153743 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477271 3.778327 4.072517 2.667565 2.149516 42 H 2.693497 3.888625 6.088782 5.900621 7.096791 43 H 2.770975 3.487066 5.207102 5.385788 6.700977 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487691 13.739104 13.958975 12.959256 11.629396 33 H 9.508142 10.859815 11.418612 10.730032 9.361359 34 H 8.930859 10.212494 10.597651 9.780826 8.437126 35 H 11.152566 12.179055 12.099128 10.973409 9.829070 36 H 6.252523 7.325336 7.314221 6.223264 4.923503 37 H 2.884887 4.218204 5.267039 5.308206 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300935 9.451918 9.560803 8.541507 7.253608 43 H 7.710286 8.960960 9.317990 8.508396 7.182890 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837315 4.164441 0.000000 34 H 11.983921 5.223570 3.852244 0.000000 35 H 13.306111 6.127095 7.329625 4.260524 0.000000 36 H 8.631921 6.781919 5.425933 4.510729 5.821335 37 H 6.598484 10.682004 7.213107 6.970185 10.069008 38 H 4.576446 12.487370 9.237073 8.839040 11.425645 39 H 2.672267 14.623667 11.576073 11.020379 13.141217 40 H 2.674152 13.303216 11.360605 10.303519 11.100498 41 H 4.593663 10.882725 8.935293 7.895436 8.977394 42 H 10.884608 4.586777 3.829323 4.541476 6.136483 43 H 10.692827 5.131887 2.758352 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607801 2.211024 0.000000 39 H 8.326333 4.659043 2.450595 0.000000 40 H 6.547819 6.333926 4.960889 4.306018 0.000000 41 H 4.114847 4.805125 4.303109 4.959284 2.478254 42 H 2.668561 7.062697 8.474496 10.385526 8.879448 43 H 3.314974 6.034983 7.673086 9.783391 9.040130 41 42 43 41 H 0.000000 42 H 6.513349 0.000000 43 H 6.670108 1.782829 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): 0.3167415 0.0585091 0.0553886 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 2805.6459375009 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000069 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1014. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3364 2697. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1014. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3341 2671. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000244 0.000000091 0.000000207 2 9 -0.000001544 -0.000000493 0.000000725 3 9 -0.000000528 -0.000000156 -0.000000448 4 8 -0.000000553 -0.000000172 0.000000008 5 1 -0.000000537 -0.000000176 0.000000270 6 7 -0.000001679 -0.000000466 -0.000000725 7 7 -0.000001033 -0.000000445 -0.000000791 8 7 -0.000001222 -0.000000320 -0.000000694 9 7 0.000000526 0.000000165 0.000000069 10 7 0.000002534 0.000000834 0.000000511 11 6 -0.000001538 -0.000000485 -0.000000901 12 6 -0.000000811 -0.000000387 -0.000000541 13 6 -0.000000583 -0.000000207 -0.000000626 14 6 -0.000000535 -0.000000155 -0.000000183 15 6 -0.000000769 -0.000000239 -0.000000023 16 6 -0.000001051 -0.000000341 0.000000270 17 6 -0.000001284 -0.000000427 0.000000458 18 6 -0.000001287 -0.000000420 0.000000276 19 6 -0.000001018 -0.000000307 0.000000021 20 6 -0.000000903 -0.000000301 -0.000000104 21 6 -0.000000131 -0.000000061 -0.000000069 22 6 0.000000221 0.000000100 -0.000000050 23 6 0.000000637 0.000000194 0.000000330 24 6 0.000000768 0.000000264 0.000000171 25 6 0.000001193 0.000000363 0.000000309 26 6 0.000001459 0.000000473 0.000000456 27 6 0.000001824 0.000000622 0.000000460 28 6 0.000001868 0.000000639 0.000000417 29 6 0.000001572 0.000000488 0.000000275 30 6 0.000001219 0.000000449 0.000000216 31 6 0.000002289 0.000000704 0.000000358 32 1 -0.000001814 -0.000000591 -0.000000927 33 1 -0.000000966 -0.000000315 -0.000000522 34 1 -0.000001043 -0.000000331 0.000000388 35 1 -0.000001472 -0.000000469 0.000000471 36 1 -0.000000084 -0.000000043 -0.000000249 37 1 0.000000845 0.000000281 0.000000446 38 1 0.000001440 0.000000453 0.000000459 39 1 0.000002052 0.000000669 0.000000568 40 1 0.000001640 0.000000527 0.000000182 41 1 0.000001004 0.000000323 0.000000085 42 1 -0.000000547 -0.000000196 -0.000000790 43 1 -0.000000400 -0.000000139 -0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002534 RMS 0.000000794 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 0.000000026 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= -1.14D-11 DEPred=-1.16D-11 R= 9.77D-01 Trust test= 9.77D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.13298963D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365015D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 -0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 -0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 -0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 -0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00000 -0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 -0.00000 -0.00000 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 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0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 -0.00000 -0.00000 -0.04184 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00000 -0.00000 -2.17957 D44 1.01786 -0.00000 0.00000 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-3.10806 -0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08536 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06274 -0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00000 -0.00000 0.08284 D72 -3.11796 -0.00000 0.00000 -0.00001 -0.00001 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00000 -0.00000 0.01650 D75 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09282 0.00000 0.00000 0.00004 0.00004 -3.09278 D80 0.04958 0.00000 0.00000 0.00004 0.00004 0.04962 D81 0.05906 0.00000 0.00000 0.00005 0.00005 0.05910 D82 -3.08173 0.00000 0.00000 0.00004 0.00004 -3.08168 D83 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.954158D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200625 5.357082 7.722678 2 9 0 -0.350322 7.417679 1.470741 3 9 0 2.953035 10.149579 4.813954 4 8 0 2.730507 5.925538 5.047784 5 1 0 1.785856 5.732435 4.980417 6 7 0 5.157763 6.088615 1.631132 7 7 0 4.905916 8.150335 2.525107 8 7 0 4.746080 7.199310 3.470550 9 7 0 1.883075 7.727620 8.746274 10 7 0 -0.105858 9.147189 15.942166 11 6 0 5.151230 7.434028 1.443936 12 6 0 4.894558 5.980225 2.920182 13 6 0 4.414732 7.548949 4.827993 14 6 0 2.915051 7.316998 5.135231 15 6 0 2.014598 8.094480 4.123514 16 6 0 1.193860 7.391060 3.236684 17 6 0 0.433605 8.105363 2.323379 18 6 0 0.416640 9.500925 2.307404 19 6 0 1.256359 10.198354 3.160834 20 6 0 2.045561 9.486273 4.024504 21 6 0 2.563426 7.842090 6.471008 22 6 0 2.206541 7.121618 7.593470 23 6 0 1.769017 5.504592 9.340600 24 6 0 1.643027 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069463 6.427818 12.128648 27 6 0 0.715393 6.893327 13.384781 28 6 0 0.558102 8.269105 13.595892 29 6 0 0.758865 9.171605 12.542466 30 6 0 1.112181 8.695745 11.291215 31 6 0 0.191987 8.753358 14.890244 32 1 0 5.338806 7.900878 0.486272 33 1 0 4.803950 5.067561 3.491070 34 1 0 1.168696 6.308313 3.199110 35 1 0 -0.299754 9.996172 1.651395 36 1 0 2.577578 8.920123 6.596196 37 1 0 1.618268 4.621559 9.947180 38 1 0 1.190728 5.359528 11.987093 39 1 0 0.561459 6.197750 14.202228 40 1 0 0.636707 10.236134 12.709720 41 1 0 1.268870 9.385406 10.469546 42 1 0 4.668679 8.597135 4.970098 43 1 0 4.999617 6.932008 5.514445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059753 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440848 4.571781 0.966537 0.000000 6 N 6.810782 5.668433 5.610937 4.194243 4.765955 7 N 6.491195 5.410778 3.612415 4.005749 4.648609 8 N 5.287130 5.479072 3.704569 2.858792 3.632402 9 N 2.601545 7.616923 4.740659 4.200533 4.262851 10 N 9.340490 14.576457 11.584416 11.709464 11.636110 11 C 7.241711 5.501642 4.854204 4.595994 5.169899 12 C 5.541620 5.628136 4.973871 3.035259 3.737646 13 C 4.252735 5.830447 2.983292 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525698 3.617749 2.362372 2.463963 2.523066 16 C 5.027404 2.346010 3.632067 2.790900 2.478326 17 C 6.310930 1.347013 4.090148 4.177293 3.810409 18 C 7.048349 2.372372 3.624479 5.064292 4.818844 19 C 6.718630 3.629048 2.369366 4.898026 4.851359 20 C 5.545337 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802821 2.867426 2.393043 2.697614 22 C 1.769270 6.641763 4.177501 2.861060 2.989122 23 C 1.680987 8.371749 6.593051 4.419268 4.366165 24 C 2.560208 8.510940 6.059647 4.890891 4.877311 25 C 3.989390 9.733958 7.067453 6.350243 6.312806 26 C 4.673175 10.797527 8.420457 7.290403 7.217616 27 C 6.051890 11.973098 9.437653 8.631502 8.551427 28 C 6.758136 12.188908 9.294855 9.125887 9.064684 29 C 6.313447 11.264530 8.093251 8.402058 8.370614 30 C 5.006579 10.010698 6.888925 7.019505 7.004371 31 C 8.181890 13.496711 10.540610 10.550577 10.481941 32 H 8.287621 5.793862 5.429308 5.613607 6.125597 33 H 4.976709 6.014259 5.568017 2.731052 3.430613 34 H 4.736284 2.554481 4.532870 2.450177 1.971186 35 H 8.039498 2.585308 4.539378 6.106391 5.797552 36 H 3.755838 6.090996 2.197479 3.374687 3.660454 37 H 2.414237 9.140222 7.660980 5.190522 5.092236 38 H 4.382365 10.826102 8.803649 7.130588 7.041785 39 H 6.736330 12.822260 10.463091 9.411839 9.314369 40 H 7.149936 11.628954 8.228972 9.037174 9.019201 41 H 4.963955 9.352659 5.950302 6.595649 6.613775 42 H 4.915886 6.231130 2.319029 3.301511 4.064145 43 H 3.897570 6.723784 3.877105 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929587 6.025709 0.000000 10 N 15.552050 14.357195 13.523192 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516783 12 C 1.320105 2.205808 1.345778 6.787177 14.304051 13 C 3.592297 2.430270 1.440379 4.668419 12.104335 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484969 3.304201 2.947657 4.639160 12.053425 16 C 4.470647 3.855152 3.565070 5.562722 12.891956 17 C 5.183063 4.477084 4.553501 6.595243 13.669227 18 C 5.880429 4.693090 5.039285 6.837696 13.649353 19 C 5.869488 4.232942 4.611761 6.139581 12.896629 20 C 5.192120 3.494933 3.581880 5.041267 12.115042 21 C 5.764518 4.599175 3.765620 2.377565 9.926287 22 C 6.732480 5.833797 4.842908 1.341949 8.896676 23 C 8.441599 7.955566 6.796503 2.303928 7.769449 24 C 8.857444 8.011275 6.991069 1.335947 6.853958 25 C 10.280552 9.321498 8.355855 2.435663 5.383671 26 C 11.270630 10.483960 9.437974 3.713744 4.829004 27 C 12.590889 11.707821 10.706635 4.855437 3.506360 28 C 13.002574 11.894532 11.009368 5.056437 2.591693 29 C 12.161922 10.889835 10.103835 4.214263 3.508034 30 C 10.792639 9.567368 8.752561 2.829888 4.828951 31 C 14.407077 13.246939 12.392104 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955430 16.434181 33 H 2.151071 3.232179 2.132633 6.574541 13.992118 34 H 4.291792 4.220680 3.696651 5.770251 13.117513 35 H 6.712220 5.591913 6.049149 7.761984 14.317280 36 H 6.271097 4.752631 4.175316 2.554845 9.726229 37 H 9.156251 8.851444 7.640336 3.340646 7.706737 38 H 11.113724 10.541366 9.410463 4.073095 5.627621 39 H 13.385454 12.611187 11.562140 5.818470 3.488823 40 H 12.664003 11.238463 10.558007 4.853347 3.490832 41 H 10.203426 8.824263 8.115168 2.468840 5.647671 42 H 4.204827 2.496776 2.051474 4.772332 11.978524 43 H 3.976989 3.229433 2.076833 4.559666 11.819910 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177894 3.769914 2.560183 1.561687 0.000000 16 C 4.344717 3.973134 3.595999 2.563681 1.398169 17 C 4.845626 4.977196 4.736249 3.832179 2.395859 18 C 5.237746 5.729099 5.113542 4.359839 2.798180 19 C 5.075358 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650665 3.164141 2.587562 1.395654 21 C 5.668748 4.637789 2.492541 1.477722 2.423973 22 C 6.825362 5.510702 3.564629 2.565755 3.608864 23 C 8.804510 7.156606 5.616300 4.720524 5.829736 24 C 9.012890 7.592358 5.670557 4.786020 5.750357 25 C 10.377925 9.017943 6.991397 6.156783 7.027249 26 C 11.482001 9.981359 8.108471 7.287298 8.231234 27 C 12.749619 11.305176 9.345243 8.548279 9.428774 28 C 13.017843 11.747962 9.605638 8.834281 9.585293 29 C 12.061899 10.948845 8.689733 7.934471 8.579966 30 C 10.717963 9.578863 7.348143 6.561053 7.249263 31 C 14.392287 13.156247 10.978664 10.229296 10.939768 32 H 1.081783 3.132121 4.452899 5.275256 4.931264 33 H 3.148258 1.080315 2.845372 3.366181 4.164458 34 H 4.495380 3.750665 3.837862 2.795668 2.181849 35 H 6.026678 6.687191 6.189188 5.445186 3.883816 36 H 5.947937 5.246378 2.895133 2.195067 2.666982 37 H 9.627926 7.871388 6.526553 5.665854 6.792154 38 H 11.451955 9.813893 8.151102 7.331643 8.366278 39 H 13.615006 12.087498 10.224956 9.434116 10.358073 40 H 12.455947 11.492481 9.144181 8.431198 8.955903 41 H 10.017097 9.040673 6.715366 5.953415 6.518798 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541185 4.669933 4.969509 4.268215 2.992809 22 C 4.481038 5.646672 6.066905 5.478815 4.284276 23 C 6.414621 7.601889 8.201551 7.777129 6.647641 24 C 6.526753 7.604453 7.972076 7.378926 6.293460 25 C 7.832321 8.819842 9.068345 8.414737 7.409756 26 C 8.944849 9.968037 10.311497 9.730034 8.716883 27 C 10.171556 11.131175 11.384072 10.758483 9.803443 28 C 10.415774 11.274390 11.356379 10.634849 9.762454 29 C 9.484574 10.279708 10.246075 9.450753 8.620340 30 C 8.159923 9.012829 9.046598 8.269324 7.368936 31 C 11.775614 12.585880 12.607029 11.865917 11.047045 32 H 5.000526 5.241925 5.486747 5.394261 5.087045 33 H 4.300710 5.449005 6.348565 6.246559 5.236247 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941958 4.849476 4.837429 3.896307 2.686478 37 H 7.271933 8.465380 9.144304 8.791253 7.676335 38 H 8.983139 10.074731 10.556834 10.065853 9.009083 39 H 11.048397 12.031724 12.345799 11.764358 10.798287 40 H 9.906729 10.604598 10.430586 9.569045 8.830636 41 H 7.503156 8.288318 8.207326 7.353797 6.492456 42 H 4.066166 5.018247 5.097706 4.181060 2.926680 43 H 4.459003 5.692813 6.155333 5.497316 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621182 5.691925 4.221625 32 H 6.597216 7.805805 9.843003 10.006236 11.351953 33 H 4.647364 5.272131 6.604454 7.213966 8.658960 34 H 3.873378 4.587917 6.222881 6.566123 7.934749 35 H 6.005543 7.060654 9.142099 8.880163 9.914680 36 H 1.085371 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202789 4.841565 2.712818 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954511 6.191979 5.917819 4.623419 3.405013 41 H 4.477277 3.778330 4.072516 2.667565 2.149516 42 H 2.693495 3.888619 6.088772 5.900611 7.096781 43 H 2.770973 3.487058 5.207088 5.385774 6.700963 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487678 13.739092 13.958971 12.959260 11.629401 33 H 9.508124 10.859799 11.418605 10.730035 9.361364 34 H 8.930888 10.212523 10.597670 9.780833 8.437131 35 H 11.152611 12.179102 12.099161 10.973423 9.829079 36 H 6.252521 7.325335 7.314223 6.223269 4.923508 37 H 2.884885 4.218201 5.267034 5.308201 4.319901 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300911 9.451896 9.560794 8.541512 7.253614 43 H 7.710253 8.960930 9.317977 8.508399 7.182896 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837308 4.164441 0.000000 34 H 11.983940 5.223559 3.852243 0.000000 35 H 13.306147 6.127082 7.329625 4.260525 0.000000 36 H 8.631923 6.781918 5.425936 4.510731 5.821338 37 H 6.598479 10.682000 7.213102 6.970201 10.069028 38 H 4.576446 12.487349 9.237046 8.839079 11.425701 39 H 2.672267 14.623650 11.576051 11.020415 13.141275 40 H 2.674152 13.303227 11.360615 10.303518 11.100500 41 H 4.593662 10.882737 8.935307 7.895428 8.977384 42 H 10.884599 4.586778 3.829323 4.541473 6.136482 43 H 10.692813 5.131888 2.758350 4.519483 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607795 2.211025 0.000000 39 H 8.326330 4.659040 2.450596 0.000000 40 H 6.547827 6.333921 4.960889 4.306018 0.000000 41 H 4.114857 4.805121 4.303109 4.959284 2.478255 42 H 2.668562 7.062688 8.474459 10.385496 8.879463 43 H 3.314976 6.034969 7.673037 9.783351 9.040145 41 42 43 41 H 0.000000 42 H 6.513371 0.000000 43 H 6.670133 1.782829 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): 0.3167421 0.0585090 0.0553885 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 2805.6456890293 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2295 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2507 1725. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 3 cycles NFock= 3 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 0.000000204 0.000000056 0.000000201 2 9 -0.000001521 -0.000000482 0.000000720 3 9 -0.000000595 -0.000000202 -0.000000444 4 8 -0.000000506 -0.000000160 -0.000000018 5 1 -0.000000560 -0.000000173 0.000000279 6 7 -0.000001356 -0.000000533 -0.000000705 7 7 -0.000001370 -0.000000413 -0.000000827 8 7 -0.000000792 -0.000000297 -0.000000738 9 7 0.000000491 0.000000150 0.000000130 10 7 0.000002562 0.000000814 0.000000451 11 6 -0.000001546 -0.000000479 -0.000000751 12 6 -0.000001347 -0.000000361 -0.000000635 13 6 -0.000000585 -0.000000193 -0.000000644 14 6 -0.000000466 -0.000000183 -0.000000229 15 6 -0.000000790 -0.000000289 0.000000022 16 6 -0.000001019 -0.000000320 0.000000306 17 6 -0.000001287 -0.000000415 0.000000435 18 6 -0.000001300 -0.000000416 0.000000338 19 6 -0.000001068 -0.000000316 0.000000009 20 6 -0.000000750 -0.000000266 -0.000000170 21 6 -0.000000117 -0.000000026 -0.000000196 22 6 0.000000162 0.000000012 0.000000101 23 6 0.000000708 0.000000265 0.000000275 24 6 0.000000813 0.000000265 0.000000232 25 6 0.000001148 0.000000391 0.000000250 26 6 0.000001471 0.000000499 0.000000325 27 6 0.000001826 0.000000443 0.000000439 28 6 0.000001910 0.000000564 0.000000308 29 6 0.000001634 0.000000619 0.000000127 30 6 0.000001269 0.000000316 0.000000147 31 6 0.000002158 0.000000839 0.000000739 32 1 -0.000001799 -0.000000600 -0.000000925 33 1 -0.000000972 -0.000000329 -0.000000510 34 1 -0.000001052 -0.000000333 0.000000401 35 1 -0.000001473 -0.000000470 0.000000477 36 1 -0.000000082 -0.000000006 -0.000000227 37 1 0.000000846 0.000000300 0.000000391 38 1 0.000001395 0.000000490 0.000000496 39 1 0.000002024 0.000000666 0.000000608 40 1 0.000001645 0.000000559 0.000000217 41 1 0.000001018 0.000000329 0.000000109 42 1 -0.000000540 -0.000000179 -0.000000799 43 1 -0.000000391 -0.000000137 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002562 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000036 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= -2.14D-11 DEPred=-4.95D-12 R= 4.31D+00 Trust test= 4.31D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.06057307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30930 0.69070 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 -0.00000 0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 0.00000 3.17660 R3 2.54549 -0.00000 -0.00000 0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 -0.00000 0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 -0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 -0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 -0.00000 0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00000 0.00000 2.72192 R13 2.53592 0.00000 -0.00000 0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 0.00000 2.52457 R15 2.19595 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 -0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 0.00000 -0.00000 2.92587 R19 2.05570 0.00000 -0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 -0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 -0.00000 0.00000 2.95116 R22 2.79249 0.00000 -0.00000 0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 -0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 -0.00000 0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.109355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200638 5.357081 7.722680 2 9 0 -0.350334 7.417665 1.470759 3 9 0 2.953033 10.149578 4.813951 4 8 0 2.730522 5.925537 5.047786 5 1 0 1.785871 5.732430 4.980420 6 7 0 5.157764 6.088624 1.631125 7 7 0 4.905912 8.150343 2.525100 8 7 0 4.746083 7.199317 3.470545 9 7 0 1.883082 7.727619 8.746274 10 7 0 -0.105871 9.147193 15.942159 11 6 0 5.151225 7.434036 1.443929 12 6 0 4.894563 5.980233 2.920176 13 6 0 4.414738 7.548956 4.827989 14 6 0 2.915060 7.316998 5.135231 15 6 0 2.014599 8.094476 4.123518 16 6 0 1.193858 7.391052 3.236694 17 6 0 0.433596 8.105352 2.323393 18 6 0 0.416625 9.500913 2.307417 19 6 0 1.256347 10.198347 3.160841 20 6 0 2.045557 9.486269 4.024507 21 6 0 2.563435 7.842089 6.471009 22 6 0 2.206550 7.121617 7.593471 23 6 0 1.769026 5.504591 9.340601 24 6 0 1.643032 6.851166 9.725541 25 6 0 1.270526 7.320971 11.068314 26 6 0 1.069427 6.427816 12.128638 27 6 0 0.715353 6.893326 13.384770 28 6 0 0.558095 8.269108 13.595888 29 6 0 0.758895 9.171609 12.542470 30 6 0 1.112215 8.695747 11.291220 31 6 0 0.191977 8.753361 14.890239 32 1 0 5.338797 7.900887 0.486264 33 1 0 4.803960 5.067568 3.491065 34 1 0 1.168697 6.308305 3.199121 35 1 0 -0.299775 9.996157 1.651412 36 1 0 2.577585 8.920123 6.596197 37 1 0 1.618279 4.621557 9.947181 38 1 0 1.190663 5.359524 11.987077 39 1 0 0.561390 6.197748 14.202210 40 1 0 0.636764 10.236140 12.709729 41 1 0 1.268932 9.385410 10.469558 42 1 0 4.668681 8.597142 4.970091 43 1 0 4.999629 6.932018 5.514438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059744 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798734 4.440845 4.571781 0.966537 0.000000 6 N 6.810786 5.668440 5.610934 4.194243 4.765953 7 N 6.491199 5.410783 3.612412 4.005749 4.648607 8 N 5.287134 5.479076 3.704566 2.858792 3.632400 9 N 2.601545 7.616912 4.740659 4.200533 4.262850 10 N 9.340490 14.576435 11.584415 11.709465 11.636109 11 C 7.241715 5.501649 4.854201 4.595994 5.169897 12 C 5.541625 5.628140 4.973868 3.035258 3.737643 13 C 4.252740 5.830449 2.983290 2.349550 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525695 3.617749 2.362372 2.463963 2.523065 16 C 5.027397 2.346010 3.632067 2.790900 2.478323 17 C 6.310922 1.347013 4.090148 4.177293 3.810407 18 C 7.048342 2.372372 3.624479 5.064292 4.818843 19 C 6.718625 3.629048 2.369366 4.898026 4.851358 20 C 5.545334 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802817 2.867427 2.393043 2.697615 22 C 1.769270 6.641755 4.177501 2.861061 2.989122 23 C 1.680987 8.371735 6.593052 4.419268 4.366163 24 C 2.560208 8.510925 6.059648 4.890891 4.877310 25 C 3.989390 9.733941 7.067454 6.350243 6.312805 26 C 4.673176 10.797495 8.420459 7.290404 7.217609 27 C 6.051891 11.973065 9.437655 8.631502 8.551421 28 C 6.758137 12.188887 9.294854 9.125887 9.064683 29 C 6.313447 11.264523 8.093248 8.402058 8.370617 30 C 5.006579 10.010694 6.888922 7.019506 7.004375 31 C 8.181891 13.496690 10.540608 10.550578 10.481939 32 H 8.287624 5.793871 5.429305 5.613607 6.125596 33 H 4.976714 6.014261 5.568015 2.731050 3.430609 34 H 4.736277 2.554480 4.532870 2.450177 1.971183 35 H 8.039490 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090994 2.197481 3.374687 3.660455 37 H 2.414237 9.140207 7.660981 5.190522 5.092233 38 H 4.382366 10.826059 8.803653 7.130589 7.041774 39 H 6.736331 12.822218 10.463093 9.411839 9.314360 40 H 7.149936 11.628956 8.228968 9.037174 9.019207 41 H 4.963955 9.352670 5.950297 6.595649 6.613784 42 H 4.915891 6.231132 2.319027 3.301511 4.064145 43 H 3.897578 6.723786 3.877104 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002200 6.929589 6.025712 0.000000 10 N 15.552054 14.357198 13.523196 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516786 12 C 1.320105 2.205808 1.345778 6.787179 14.304056 13 C 3.592297 2.430270 1.440379 4.668423 12.104340 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639155 12.053418 16 C 4.470651 3.855157 3.565073 5.562714 12.891942 17 C 5.183068 4.477089 4.553504 6.595233 13.669208 18 C 5.880433 4.693093 5.039287 6.837686 13.649333 19 C 5.869489 4.232943 4.611762 6.139574 12.896614 20 C 5.192120 3.494932 3.581880 5.041263 12.115033 21 C 5.764518 4.599175 3.765620 2.377565 9.926287 22 C 6.732482 5.833799 4.842911 1.341949 8.896676 23 C 8.441603 7.955571 6.796509 2.303928 7.769450 24 C 8.857448 8.011279 6.991074 1.335947 6.853958 25 C 10.280556 9.321501 8.355860 2.435663 5.383672 26 C 11.270640 10.483971 9.437987 3.713745 4.829004 27 C 12.590899 11.707831 10.706647 4.855438 3.506360 28 C 13.002578 11.894535 11.009372 5.056437 2.591693 29 C 12.161920 10.889831 10.103832 4.214261 3.508034 30 C 10.792637 9.567364 8.752558 2.829886 4.828951 31 C 14.407081 13.246942 12.392108 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574544 13.992124 34 H 4.291798 4.220685 3.696655 5.770243 13.117500 35 H 6.712225 5.591917 6.049152 7.761972 14.317255 36 H 6.271096 4.752630 4.175315 2.554845 9.726228 37 H 9.156256 8.851448 7.640341 3.340646 7.706740 38 H 11.113741 10.541383 9.410482 4.073097 5.627620 39 H 13.385468 12.611201 11.562155 5.818471 3.488823 40 H 12.663997 11.238454 10.557999 4.853346 3.490832 41 H 10.203417 8.824252 8.115157 2.468838 5.647671 42 H 4.204827 2.496776 2.051474 4.772336 11.978529 43 H 3.976989 3.229433 2.076833 4.559673 11.819919 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548301 0.000000 15 C 4.177895 3.769914 2.560183 1.561687 0.000000 16 C 4.344722 3.973136 3.596000 2.563682 1.398170 17 C 4.845632 4.977199 4.736250 3.832180 2.395859 18 C 5.237751 5.729100 5.113543 4.359839 2.798179 19 C 5.075359 5.575573 4.446806 3.866745 2.434741 20 C 4.529483 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423971 22 C 6.825363 5.510704 3.564632 2.565756 3.608861 23 C 8.804514 7.156611 5.616306 4.720524 5.829731 24 C 9.012894 7.592363 5.670563 4.786021 5.750351 25 C 10.377928 9.017947 6.991402 6.156783 7.027243 26 C 11.482010 9.981371 8.108486 7.287300 8.231224 27 C 12.749628 11.305188 9.345256 8.548280 9.428764 28 C 13.017846 11.747967 9.605643 8.834280 9.585285 29 C 12.061896 10.948843 8.689730 7.934469 8.579962 30 C 10.717960 9.578860 7.348139 6.561051 7.249260 31 C 14.392290 13.156252 10.978670 10.229296 10.939760 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495387 3.750669 3.837864 2.795669 2.181849 35 H 6.026684 6.687193 6.189189 5.445186 3.883816 36 H 5.947936 5.246377 2.895132 2.195067 2.666981 37 H 9.627930 7.871393 6.526559 5.665854 6.792148 38 H 11.451971 9.813911 8.151124 7.331646 8.366265 39 H 13.615019 12.087514 10.224973 9.434118 10.358061 40 H 12.455939 11.492474 9.144172 8.431195 8.955902 41 H 10.017088 9.040664 6.715353 5.953412 6.518800 42 H 3.744261 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765344 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541182 4.669930 4.969506 4.268213 2.992808 22 C 4.481032 5.646665 6.066898 5.478811 4.284274 23 C 6.414611 7.601877 8.201540 7.777121 6.647637 24 C 6.526743 7.604440 7.972063 7.378918 6.293455 25 C 7.832309 8.819827 9.068330 8.414727 7.409750 26 C 8.944829 9.968011 10.311472 9.730016 8.716874 27 C 10.171537 11.131148 11.384046 10.758465 9.803434 28 C 10.415762 11.274372 11.356361 10.634836 9.762446 29 C 9.484569 10.279701 10.246067 9.450747 8.620336 30 C 8.159920 9.012825 9.046593 8.269320 7.368933 31 C 11.775601 12.585862 12.607010 11.865903 11.047037 32 H 5.000531 5.241931 5.486753 5.394263 5.087045 33 H 4.300711 5.449006 6.348565 6.246558 5.236245 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849474 4.837427 3.896306 2.686478 37 H 7.271923 8.465367 9.144292 8.791245 7.676330 38 H 8.983113 10.074697 10.556801 10.065832 9.009072 39 H 11.048373 12.031691 12.345767 11.764336 10.798275 40 H 9.906730 10.604599 10.430586 9.569043 8.830634 41 H 7.503162 8.288326 8.207333 7.353800 6.492457 42 H 4.066167 5.018248 5.097707 4.181060 2.926680 43 H 4.459005 5.692815 6.155334 5.497316 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020049 4.726748 3.019094 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105801 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621183 5.691925 4.221625 32 H 6.597216 7.805807 9.843007 10.006239 11.351956 33 H 4.647363 5.272133 6.604460 7.213971 8.658966 34 H 3.873375 4.587911 6.222871 6.566113 7.934737 35 H 6.005539 7.060646 9.142086 8.880148 9.914662 36 H 1.085371 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202793 4.841567 2.712818 2.746667 2.167436 39 H 8.153742 6.872810 5.057083 4.651610 3.403793 40 H 6.954508 6.191978 5.917821 4.623419 3.405013 41 H 4.477273 3.778329 4.072517 2.667565 2.149516 42 H 2.693496 3.888622 6.088779 5.900617 7.096787 43 H 2.770974 3.487064 5.207098 5.385784 6.700972 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487687 13.739100 13.958973 12.959256 11.629397 33 H 9.508138 10.859812 11.418611 10.730034 9.361362 34 H 8.930868 10.212503 10.597658 9.780828 8.437128 35 H 11.152580 12.179070 12.099139 10.973414 9.829074 36 H 6.252522 7.325335 7.314222 6.223266 4.923505 37 H 2.884886 4.218202 5.267037 5.308204 4.319904 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300927 9.451910 9.560800 8.541507 7.253609 43 H 7.710275 8.960951 9.317986 8.508397 7.182892 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837314 4.164441 0.000000 34 H 11.983927 5.223566 3.852246 0.000000 35 H 13.306123 6.127089 7.329626 4.260524 0.000000 36 H 8.631922 6.781918 5.425935 4.510729 5.821336 37 H 6.598482 10.682003 7.213108 6.970190 10.069014 38 H 4.576446 12.487363 9.237066 8.839052 11.425662 39 H 2.672267 14.623661 11.576068 11.020390 13.141235 40 H 2.674152 13.303219 11.360609 10.303519 11.100499 41 H 4.593663 10.882728 8.935298 7.895434 8.977392 42 H 10.884604 4.586778 3.829323 4.541475 6.136483 43 H 10.692823 5.131888 2.758351 4.519485 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607799 2.211024 0.000000 39 H 8.326332 4.659041 2.450595 0.000000 40 H 6.547822 6.333924 4.960889 4.306018 0.000000 41 H 4.114850 4.805124 4.303109 4.959284 2.478255 42 H 2.668561 7.062694 8.474484 10.385516 8.879452 43 H 3.314975 6.034978 7.673071 9.783379 9.040135 41 42 43 41 H 0.000000 42 H 6.513355 0.000000 43 H 6.670116 1.782829 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): 0.3167417 0.0585090 0.0553886 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 2805.6458384886 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2940 1275. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1711 224. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 6 cycles NFock= 6 Conv=0.98D-09 -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 0.000000222 0.000000074 0.000000179 2 9 -0.000001526 -0.000000483 0.000000722 3 9 -0.000000591 -0.000000200 -0.000000460 4 8 -0.000000527 -0.000000175 -0.000000011 5 1 -0.000000545 -0.000000170 0.000000275 6 7 -0.000001476 -0.000000501 -0.000000696 7 7 -0.000001244 -0.000000400 -0.000000826 8 7 -0.000000955 -0.000000325 -0.000000696 9 7 0.000000518 0.000000168 0.000000058 10 7 0.000002544 0.000000835 0.000000510 11 6 -0.000001540 -0.000000499 -0.000000819 12 6 -0.000001146 -0.000000377 -0.000000628 13 6 -0.000000584 -0.000000193 -0.000000625 14 6 -0.000000504 -0.000000172 -0.000000163 15 6 -0.000000789 -0.000000229 -0.000000013 16 6 -0.000001032 -0.000000325 0.000000291 17 6 -0.000001294 -0.000000425 0.000000441 18 6 -0.000001293 -0.000000418 0.000000316 19 6 -0.000001030 -0.000000338 0.000000032 20 6 -0.000000797 -0.000000267 -0.000000140 21 6 -0.000000127 -0.000000047 -0.000000130 22 6 0.000000196 0.000000078 0.000000013 23 6 0.000000680 0.000000216 0.000000307 24 6 0.000000797 0.000000263 0.000000220 25 6 0.000001163 0.000000383 0.000000276 26 6 0.000001462 0.000000475 0.000000429 27 6 0.000001820 0.000000635 0.000000479 28 6 0.000001879 0.000000624 0.000000404 29 6 0.000001579 0.000000492 0.000000282 30 6 0.000001229 0.000000411 0.000000207 31 6 0.000002266 0.000000706 0.000000378 32 1 -0.000001804 -0.000000596 -0.000000922 33 1 -0.000000971 -0.000000318 -0.000000514 34 1 -0.000001048 -0.000000338 0.000000395 35 1 -0.000001473 -0.000000467 0.000000468 36 1 -0.000000082 -0.000000037 -0.000000239 37 1 0.000000841 0.000000274 0.000000425 38 1 0.000001427 0.000000465 0.000000476 39 1 0.000002052 0.000000670 0.000000574 40 1 0.000001638 0.000000525 0.000000183 41 1 0.000001005 0.000000328 0.000000081 42 1 -0.000000541 -0.000000185 -0.000000798 43 1 -0.000000396 -0.000000136 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002544 RMS 0.000000792 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 0.000000009 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= -4.55D-13 DEPred=-1.11D-11 R= 4.10D-02 Trust test= 4.10D-02 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.31389724D-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= 8.86365012D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 -0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 -0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 -0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 -0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 -0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 0.00000 0.00000 -0.00000 -0.00000 -2.86443 D6 -0.76030 -0.00000 0.00000 -0.00000 -0.00000 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 -0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 0.00000 0.00000 -0.00000 -0.00000 3.10573 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 0.00000 0.00000 -0.00000 -0.00000 -1.31344 D24 2.85453 0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16569 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04184 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00000 -0.00000 -2.17957 D44 1.01786 -0.00000 0.00000 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D63 -3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 0.00000 0.00000 -0.00000 -0.00000 0.08536 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06273 0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00000 -0.00000 0.08284 D72 -3.11796 -0.00000 0.00000 -0.00000 -0.00000 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00000 -0.00000 0.01650 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09281 0.00000 0.00000 0.00003 0.00003 -3.09278 D80 0.04959 0.00000 0.00000 0.00003 0.00003 0.04961 D81 0.05907 0.00000 0.00000 0.00003 0.00003 0.05910 D82 -3.08171 0.00000 0.00000 0.00003 0.00003 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.474370D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200627 5.357082 7.722678 2 9 0 -0.350324 7.417677 1.470743 3 9 0 2.953035 10.149579 4.813954 4 8 0 2.730509 5.925538 5.047784 5 1 0 1.785858 5.732434 4.980417 6 7 0 5.157763 6.088616 1.631131 7 7 0 4.905916 8.150336 2.525106 8 7 0 4.746080 7.199311 3.470550 9 7 0 1.883076 7.727620 8.746274 10 7 0 -0.105860 9.147189 15.942165 11 6 0 5.151230 7.434028 1.443935 12 6 0 4.894558 5.980226 2.920181 13 6 0 4.414732 7.548951 4.827993 14 6 0 2.915052 7.316998 5.135231 15 6 0 2.014598 8.094480 4.123514 16 6 0 1.193860 7.391059 3.236685 17 6 0 0.433604 8.105362 2.323381 18 6 0 0.416637 9.500923 2.307406 19 6 0 1.256358 10.198353 3.160835 20 6 0 2.045561 9.486273 4.024505 21 6 0 2.563427 7.842090 6.471008 22 6 0 2.206542 7.121618 7.593470 23 6 0 1.769019 5.504592 9.340600 24 6 0 1.643028 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069458 6.427818 12.128646 27 6 0 0.715388 6.893327 13.384780 28 6 0 0.558101 8.269105 13.595892 29 6 0 0.758869 9.171605 12.542466 30 6 0 1.112186 8.695745 11.291215 31 6 0 0.191985 8.753358 14.890244 32 1 0 5.338806 7.900878 0.486271 33 1 0 4.803951 5.067562 3.491070 34 1 0 1.168696 6.308312 3.199112 35 1 0 -0.299757 9.996170 1.651397 36 1 0 2.577579 8.920123 6.596196 37 1 0 1.618270 4.621558 9.947180 38 1 0 1.190719 5.359527 11.987090 39 1 0 0.561450 6.197749 14.202225 40 1 0 0.636715 10.236135 12.709721 41 1 0 1.268879 9.385407 10.469548 42 1 0 4.668679 8.597136 4.970096 43 1 0 4.999619 6.932011 5.514444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059752 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440848 4.571781 0.966537 0.000000 6 N 6.810782 5.668434 5.610937 4.194243 4.765955 7 N 6.491195 5.410778 3.612415 4.005749 4.648608 8 N 5.287130 5.479073 3.704569 2.858792 3.632401 9 N 2.601545 7.616922 4.740659 4.200533 4.262851 10 N 9.340490 14.576454 11.584416 11.709464 11.636110 11 C 7.241711 5.501643 4.854205 4.595994 5.169899 12 C 5.541620 5.628137 4.973871 3.035258 3.737645 13 C 4.252735 5.830447 2.983291 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525698 3.617749 2.362372 2.463963 2.523066 16 C 5.027403 2.346010 3.632067 2.790900 2.478325 17 C 6.310929 1.347013 4.090148 4.177293 3.810409 18 C 7.048348 2.372372 3.624479 5.064292 4.818844 19 C 6.718629 3.629048 2.369366 4.898026 4.851359 20 C 5.545336 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802820 2.867426 2.393043 2.697614 22 C 1.769270 6.641762 4.177501 2.861060 2.989122 23 C 1.680987 8.371748 6.593051 4.419268 4.366164 24 C 2.560208 8.510938 6.059647 4.890891 4.877311 25 C 3.989390 9.733956 7.067453 6.350243 6.312806 26 C 4.673175 10.797523 8.420457 7.290404 7.217615 27 C 6.051890 11.973093 9.437654 8.631502 8.551426 28 C 6.758137 12.188905 9.294855 9.125887 9.064684 29 C 6.313447 11.264529 8.093250 8.402058 8.370615 30 C 5.006579 10.010698 6.888924 7.019505 7.004371 31 C 8.181890 13.496708 10.540609 10.550577 10.481940 32 H 8.287621 5.793864 5.429309 5.613607 6.125597 33 H 4.976708 6.014259 5.568017 2.731051 3.430611 34 H 4.736283 2.554481 4.532870 2.450177 1.971185 35 H 8.039497 2.585308 4.539378 6.106391 5.797552 36 H 3.755838 6.090995 2.197480 3.374687 3.660454 37 H 2.414237 9.140220 7.660980 5.190522 5.092236 38 H 4.382366 10.826096 8.803649 7.130589 7.041784 39 H 6.736331 12.822254 10.463091 9.411839 9.314368 40 H 7.149936 11.628954 8.228972 9.037174 9.019201 41 H 4.963955 9.352661 5.950301 6.595649 6.613776 42 H 4.915887 6.231130 2.319029 3.301511 4.064145 43 H 3.897571 6.723784 3.877105 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929588 6.025709 0.000000 10 N 15.552051 14.357196 13.523192 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516783 12 C 1.320105 2.205808 1.345778 6.787177 14.304051 13 C 3.592297 2.430270 1.440379 4.668419 12.104336 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484970 3.304201 2.947658 4.639159 12.053424 16 C 4.470648 3.855153 3.565071 5.562721 12.891954 17 C 5.183064 4.477085 4.553501 6.595242 13.669224 18 C 5.880431 4.693091 5.039285 6.837695 13.649350 19 C 5.869489 4.232942 4.611761 6.139580 12.896627 20 C 5.192121 3.494933 3.581880 5.041267 12.115040 21 C 5.764518 4.599175 3.765620 2.377565 9.926287 22 C 6.732480 5.833797 4.842908 1.341949 8.896676 23 C 8.441599 7.955567 6.796504 2.303928 7.769449 24 C 8.857444 8.011276 6.991069 1.335947 6.853958 25 C 10.280552 9.321498 8.355855 2.435663 5.383671 26 C 11.270631 10.483962 9.437976 3.713744 4.829004 27 C 12.590890 11.707823 10.706637 4.855437 3.506360 28 C 13.002574 11.894532 11.009368 5.056437 2.591693 29 C 12.161921 10.889834 10.103834 4.214262 3.508034 30 C 10.792639 9.567368 8.752560 2.829887 4.828951 31 C 14.407077 13.246939 12.392104 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955431 16.434181 33 H 2.151071 3.232179 2.132633 6.574541 13.992118 34 H 4.291793 4.220680 3.696651 5.770250 13.117512 35 H 6.712222 5.591914 6.049149 7.761982 14.317276 36 H 6.271097 4.752631 4.175316 2.554845 9.726229 37 H 9.156251 8.851444 7.640337 3.340646 7.706737 38 H 11.113726 10.541368 9.410466 4.073096 5.627621 39 H 13.385455 12.611189 11.562142 5.818471 3.488823 40 H 12.664002 11.238462 10.558005 4.853347 3.490832 41 H 10.203424 8.824262 8.115166 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772333 11.978525 43 H 3.976989 3.229433 2.076833 4.559667 11.819911 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769914 2.560183 1.561687 0.000000 16 C 4.344718 3.973134 3.595999 2.563681 1.398169 17 C 4.845628 4.977196 4.736249 3.832179 2.395859 18 C 5.237748 5.729099 5.113542 4.359839 2.798180 19 C 5.075359 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423973 22 C 6.825362 5.510702 3.564629 2.565755 3.608864 23 C 8.804510 7.156605 5.616300 4.720523 5.829735 24 C 9.012891 7.592358 5.670558 4.786020 5.750356 25 C 10.377925 9.017943 6.991397 6.156783 7.027248 26 C 11.482002 9.981360 8.108473 7.287298 8.231233 27 C 12.749620 11.305177 9.345245 8.548279 9.428773 28 C 13.017843 11.747963 9.605638 8.834281 9.585292 29 C 12.061899 10.948844 8.689732 7.934471 8.579965 30 C 10.717963 9.578862 7.348143 6.561053 7.249263 31 C 14.392288 13.156247 10.978665 10.229296 10.939767 32 H 1.081783 3.132121 4.452899 5.275256 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164458 34 H 4.495381 3.750665 3.837862 2.795669 2.181849 35 H 6.026680 6.687191 6.189188 5.445186 3.883816 36 H 5.947937 5.246377 2.895133 2.195067 2.666982 37 H 9.627926 7.871388 6.526554 5.665853 6.792153 38 H 11.451957 9.813895 8.151105 7.331644 8.366276 39 H 13.615008 12.087500 10.224958 9.434117 10.358071 40 H 12.455946 11.492479 9.144180 8.431197 8.955903 41 H 10.017096 9.040671 6.715364 5.953414 6.518799 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541185 4.669933 4.969509 4.268215 2.992809 22 C 4.481038 5.646671 6.066904 5.478815 4.284276 23 C 6.414619 7.601888 8.201549 7.777128 6.647641 24 C 6.526751 7.604451 7.972074 7.378925 6.293459 25 C 7.832319 8.819840 9.068343 8.414736 7.409756 26 C 8.944846 9.968033 10.311494 9.730032 8.716882 27 C 10.171553 11.131171 11.384069 10.758481 9.803442 28 C 10.415773 11.274387 11.356377 10.634848 9.762453 29 C 9.484573 10.279707 10.246074 9.450752 8.620340 30 C 8.159922 9.012828 9.046597 8.269323 7.368935 31 C 11.775612 12.585877 12.607027 11.865915 11.047044 32 H 5.000527 5.241926 5.486749 5.394262 5.087046 33 H 4.300710 5.449005 6.348565 6.246559 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941958 4.849475 4.837428 3.896307 2.686478 37 H 7.271932 8.465378 9.144302 8.791252 7.676334 38 H 8.983135 10.074726 10.556829 10.065850 9.009082 39 H 11.048394 12.031719 12.345795 11.764355 10.798285 40 H 9.906729 10.604598 10.430586 9.569045 8.830636 41 H 7.503157 8.288319 8.207327 7.353797 6.492457 42 H 4.066165 5.018247 5.097706 4.181060 2.926680 43 H 4.459003 5.692814 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403874 3.775225 2.420138 28 C 7.414016 6.329546 5.216930 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597216 7.805806 9.843003 10.006237 11.351954 33 H 4.647363 5.272131 6.604454 7.213966 8.658960 34 H 3.873378 4.587916 6.222880 6.566122 7.934747 35 H 6.005542 7.060653 9.142098 8.880161 9.914677 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202790 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872809 5.057083 4.651609 3.403793 40 H 6.954510 6.191979 5.917819 4.623419 3.405013 41 H 4.477276 3.778330 4.072516 2.667565 2.149516 42 H 2.693495 3.888619 6.088773 5.900612 7.096782 43 H 2.770973 3.487059 5.207089 5.385775 6.700964 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487679 13.739093 13.958972 12.959260 11.629400 33 H 9.508125 10.859800 11.418605 10.730034 9.361362 34 H 8.930885 10.212520 10.597668 9.780832 8.437130 35 H 11.152607 12.179098 12.099158 10.973422 9.829079 36 H 6.252521 7.325335 7.314223 6.223269 4.923508 37 H 2.884885 4.218201 5.267035 5.308202 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300914 9.451898 9.560795 8.541511 7.253614 43 H 7.710256 8.960933 9.317978 8.508398 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837308 4.164441 0.000000 34 H 11.983938 5.223561 3.852243 0.000000 35 H 13.306143 6.127084 7.329625 4.260525 0.000000 36 H 8.631923 6.781919 5.425935 4.510730 5.821338 37 H 6.598480 10.682000 7.213101 6.970199 10.069026 38 H 4.576446 12.487351 9.237047 8.839075 11.425696 39 H 2.672267 14.623651 11.576052 11.020412 13.141270 40 H 2.674152 13.303226 11.360613 10.303518 11.100500 41 H 4.593662 10.882736 8.935305 7.895428 8.977385 42 H 10.884600 4.586778 3.829323 4.541473 6.136482 43 H 10.692814 5.131888 2.758350 4.519483 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607796 2.211025 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547826 6.333921 4.960889 4.306018 0.000000 41 H 4.114856 4.805122 4.303109 4.959284 2.478255 42 H 2.668562 7.062689 8.474463 10.385499 8.879462 43 H 3.314975 6.034970 7.673042 9.783355 9.040143 41 42 43 41 H 0.000000 42 H 6.513369 0.000000 43 H 6.670130 1.782829 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): 0.3167420 0.0585090 0.0553885 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 2805.6457228185 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3278 3180. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2840 1371. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000215 0.000000073 0.000000182 2 9 -0.000001530 -0.000000487 0.000000721 3 9 -0.000000609 -0.000000217 -0.000000468 4 8 -0.000000532 -0.000000174 -0.000000013 5 1 -0.000000546 -0.000000173 0.000000278 6 7 -0.000001431 -0.000000506 -0.000000705 7 7 -0.000001294 -0.000000402 -0.000000832 8 7 -0.000000890 -0.000000322 -0.000000691 9 7 0.000000518 0.000000182 0.000000058 10 7 0.000002546 0.000000833 0.000000504 11 6 -0.000001536 -0.000000506 -0.000000802 12 6 -0.000001226 -0.000000365 -0.000000642 13 6 -0.000000584 -0.000000189 -0.000000627 14 6 -0.000000489 -0.000000174 -0.000000181 15 6 -0.000000791 -0.000000232 -0.000000005 16 6 -0.000001026 -0.000000331 0.000000302 17 6 -0.000001286 -0.000000411 0.000000429 18 6 -0.000001281 -0.000000395 0.000000332 19 6 -0.000001045 -0.000000376 0.000000030 20 6 -0.000000772 -0.000000236 -0.000000148 21 6 -0.000000116 -0.000000027 -0.000000161 22 6 0.000000184 0.000000044 0.000000051 23 6 0.000000687 0.000000232 0.000000296 24 6 0.000000784 0.000000243 0.000000238 25 6 0.000001168 0.000000385 0.000000263 26 6 0.000001466 0.000000473 0.000000406 27 6 0.000001812 0.000000608 0.000000478 28 6 0.000001882 0.000000619 0.000000402 29 6 0.000001590 0.000000512 0.000000265 30 6 0.000001240 0.000000401 0.000000194 31 6 0.000002250 0.000000723 0.000000427 32 1 -0.000001803 -0.000000597 -0.000000922 33 1 -0.000000971 -0.000000319 -0.000000512 34 1 -0.000001051 -0.000000337 0.000000399 35 1 -0.000001474 -0.000000472 0.000000474 36 1 -0.000000085 -0.000000028 -0.000000234 37 1 0.000000846 0.000000273 0.000000420 38 1 0.000001415 0.000000466 0.000000479 39 1 0.000002046 0.000000666 0.000000574 40 1 0.000001642 0.000000531 0.000000184 41 1 0.000001009 0.000000329 0.000000086 42 1 -0.000000540 -0.000000184 -0.000000799 43 1 -0.000000393 -0.000000135 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002546 RMS 0.000000792 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 0.000000009 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= -8.64D-12 DEPred=-1.47D-12 R= 5.86D+00 Trust test= 5.86D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.24868911D-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= 8.86365010D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 -0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 -0.00000 -0.00000 1.84575 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07050 0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 -0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 -0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 -0.00000 0.00000 0.00000 0.00000 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12760 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00000 0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00000 0.00000 -2.17957 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10032 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0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08536 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06273 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 0.00000 0.00000 0.00000 0.00000 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01650 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 -0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09278 -0.00000 0.00000 -0.00002 -0.00002 -3.09280 D80 0.04961 -0.00000 0.00000 -0.00002 -0.00002 0.04960 D81 0.05910 -0.00000 0.00000 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0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.395818D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200634 5.357081 7.722679 2 9 0 -0.350330 7.417670 1.470753 3 9 0 2.953034 10.149579 4.813952 4 8 0 2.730517 5.925537 5.047785 5 1 0 1.785866 5.732432 4.980419 6 7 0 5.157764 6.088620 1.631128 7 7 0 4.905913 8.150340 2.525102 8 7 0 4.746082 7.199315 3.470546 9 7 0 1.883080 7.727619 8.746275 10 7 0 -0.105867 9.147192 15.942161 11 6 0 5.151227 7.434032 1.443931 12 6 0 4.894560 5.980230 2.920178 13 6 0 4.414736 7.548954 4.827990 14 6 0 2.915057 7.316998 5.135231 15 6 0 2.014598 8.094478 4.123517 16 6 0 1.193859 7.391055 3.236691 17 6 0 0.433599 8.105356 2.323388 18 6 0 0.416630 9.500917 2.307413 19 6 0 1.256351 10.198349 3.160838 20 6 0 2.045559 9.486271 4.024506 21 6 0 2.563432 7.842089 6.471009 22 6 0 2.206547 7.121617 7.593471 23 6 0 1.769024 5.504592 9.340601 24 6 0 1.643031 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068314 26 6 0 1.069439 6.427817 12.128641 27 6 0 0.715366 6.893326 13.384774 28 6 0 0.558097 8.269107 13.595890 29 6 0 0.758885 9.171607 12.542468 30 6 0 1.112204 8.695746 11.291218 31 6 0 0.191980 8.753360 14.890240 32 1 0 5.338801 7.900883 0.486267 33 1 0 4.803955 5.067566 3.491067 34 1 0 1.168697 6.308308 3.199118 35 1 0 -0.299768 9.996162 1.651406 36 1 0 2.577583 8.920123 6.596197 37 1 0 1.618276 4.621558 9.947180 38 1 0 1.190684 5.359525 11.987082 39 1 0 0.561413 6.197749 14.202216 40 1 0 0.636744 10.236138 12.709726 41 1 0 1.268912 9.385409 10.469554 42 1 0 4.668680 8.597140 4.970093 43 1 0 4.999625 6.932016 5.514440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059747 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798734 4.440846 4.571781 0.966537 0.000000 6 N 6.810783 5.668438 5.610935 4.194242 4.765953 7 N 6.491197 5.410781 3.612413 4.005749 4.648607 8 N 5.287132 5.479075 3.704567 2.858792 3.632401 9 N 2.601545 7.616915 4.740659 4.200533 4.262850 10 N 9.340490 14.576442 11.584415 11.709464 11.636109 11 C 7.241713 5.501647 4.854203 4.595993 5.169898 12 C 5.541622 5.628138 4.973869 3.035257 3.737643 13 C 4.252738 5.830448 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525696 3.617749 2.362372 2.463963 2.523066 16 C 5.027399 2.346010 3.632066 2.790900 2.478324 17 C 6.310925 1.347013 4.090148 4.177293 3.810408 18 C 7.048344 2.372372 3.624479 5.064292 4.818843 19 C 6.718626 3.629048 2.369366 4.898026 4.851358 20 C 5.545335 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802818 2.867426 2.393043 2.697614 22 C 1.769270 6.641757 4.177501 2.861060 2.989122 23 C 1.680987 8.371740 6.593052 4.419268 4.366163 24 C 2.560208 8.510930 6.059648 4.890891 4.877310 25 C 3.989390 9.733946 7.067454 6.350243 6.312805 26 C 4.673176 10.797506 8.420458 7.290404 7.217611 27 C 6.051891 11.973076 9.437654 8.631502 8.551423 28 C 6.758137 12.188893 9.294855 9.125887 9.064683 29 C 6.313447 11.264525 8.093249 8.402058 8.370616 30 C 5.006579 10.010695 6.888923 7.019505 7.004373 31 C 8.181891 13.496696 10.540609 10.550577 10.481939 32 H 8.287623 5.793869 5.429308 5.613607 6.125596 33 H 4.976710 6.014259 5.568015 2.731049 3.430608 34 H 4.736279 2.554480 4.532870 2.450177 1.971184 35 H 8.039493 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090994 2.197480 3.374687 3.660455 37 H 2.414237 9.140212 7.660981 5.190522 5.092234 38 H 4.382366 10.826073 8.803652 7.130589 7.041778 39 H 6.736331 12.822232 10.463093 9.411839 9.314362 40 H 7.149936 11.628955 8.228969 9.037173 9.019204 41 H 4.963955 9.352666 5.950299 6.595649 6.613780 42 H 4.915889 6.231131 2.319027 3.301511 4.064145 43 H 3.897575 6.723785 3.877104 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002199 6.929589 6.025711 0.000000 10 N 15.552053 14.357197 13.523195 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516785 12 C 1.320105 2.205808 1.345778 6.787178 14.304054 13 C 3.592297 2.430270 1.440379 4.668421 12.104338 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639157 12.053420 16 C 4.470650 3.855155 3.565072 5.562717 12.891946 17 C 5.183067 4.477087 4.553503 6.595237 13.669214 18 C 5.880433 4.693092 5.039286 6.837689 13.649340 19 C 5.869490 4.232943 4.611762 6.139576 12.896619 20 C 5.192120 3.494933 3.581880 5.041265 12.115036 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732481 5.833799 4.842910 1.341949 8.896676 23 C 8.441601 7.955569 6.796506 2.303928 7.769450 24 C 8.857446 8.011278 6.991072 1.335947 6.853958 25 C 10.280554 9.321500 8.355858 2.435663 5.383672 26 C 11.270636 10.483968 9.437982 3.713745 4.829004 27 C 12.590895 11.707828 10.706643 4.855438 3.506360 28 C 13.002576 11.894534 11.009371 5.056437 2.591693 29 C 12.161920 10.889833 10.103833 4.214262 3.508034 30 C 10.792637 9.567366 8.752559 2.829887 4.828951 31 C 14.407079 13.246941 12.392107 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574542 13.992120 34 H 4.291796 4.220683 3.696654 5.770246 13.117504 35 H 6.712224 5.591916 6.049151 7.761976 14.317263 36 H 6.271097 4.752631 4.175315 2.554845 9.726228 37 H 9.156253 8.851446 7.640339 3.340646 7.706739 38 H 11.113734 10.541377 9.410476 4.073097 5.627620 39 H 13.385463 12.611197 11.562150 5.818471 3.488823 40 H 12.663999 11.238457 10.558001 4.853346 3.490832 41 H 10.203420 8.824256 8.115160 2.468838 5.647671 42 H 4.204827 2.496776 2.051474 4.772335 11.978528 43 H 3.976989 3.229433 2.076833 4.559670 11.819916 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177895 3.769913 2.560183 1.561687 0.000000 16 C 4.344721 3.973134 3.596000 2.563682 1.398170 17 C 4.845631 4.977197 4.736250 3.832180 2.395859 18 C 5.237750 5.729100 5.113543 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825363 5.510702 3.564631 2.565755 3.608862 23 C 8.804512 7.156608 5.616304 4.720524 5.829733 24 C 9.012892 7.592360 5.670561 4.786020 5.750353 25 C 10.377927 9.017945 6.991400 6.156783 7.027245 26 C 11.482007 9.981366 8.108481 7.287299 8.231227 27 C 12.749625 11.305183 9.345252 8.548280 9.428767 28 C 13.017845 11.747965 9.605641 8.834280 9.585288 29 C 12.061897 10.948843 8.689731 7.934470 8.579963 30 C 10.717961 9.578860 7.348141 6.561052 7.249261 31 C 14.392289 13.156250 10.978668 10.229296 10.939763 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495385 3.750667 3.837863 2.795669 2.181849 35 H 6.026683 6.687192 6.189189 5.445186 3.883816 36 H 5.947937 5.246377 2.895132 2.195067 2.666981 37 H 9.627928 7.871390 6.526557 5.665853 6.792150 38 H 11.451965 9.813904 8.151117 7.331645 8.366269 39 H 13.615014 12.087508 10.224968 9.434117 10.358065 40 H 12.455942 11.492476 9.144175 8.431195 8.955902 41 H 10.017091 9.040666 6.715357 5.953412 6.518799 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541183 4.669931 4.969507 4.268214 2.992808 22 C 4.481034 5.646668 6.066900 5.478812 4.284275 23 C 6.414614 7.601881 8.201543 7.777124 6.647639 24 C 6.526746 7.604445 7.972067 7.378921 6.293457 25 C 7.832313 8.819832 9.068335 8.414730 7.409752 26 C 8.944836 9.968019 10.311480 9.730022 8.716877 27 C 10.171543 11.131157 11.384054 10.758471 9.803437 28 C 10.415766 11.274378 11.356367 10.634840 9.762449 29 C 9.484570 10.279703 10.246069 9.450749 8.620338 30 C 8.159921 9.012826 9.046595 8.269321 7.368934 31 C 11.775605 12.585868 12.607016 11.865907 11.047040 32 H 5.000530 5.241930 5.486753 5.394264 5.087046 33 H 4.300710 5.449005 6.348564 6.246558 5.236245 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849475 4.837427 3.896306 2.686478 37 H 7.271927 8.465371 9.144296 8.791247 7.676332 38 H 8.983122 10.074708 10.556812 10.065839 9.009076 39 H 11.048381 12.031702 12.345777 11.764343 10.798279 40 H 9.906729 10.604599 10.430586 9.569044 8.830634 41 H 7.503159 8.288323 8.207331 7.353799 6.492457 42 H 4.066166 5.018247 5.097706 4.181059 2.926679 43 H 4.459004 5.692814 6.155333 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548942 4.971855 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805807 9.843005 10.006238 11.351955 33 H 4.647362 5.272131 6.604456 7.213968 8.658962 34 H 3.873376 4.587913 6.222874 6.566116 7.934741 35 H 6.005540 7.060648 9.142090 8.880153 9.914668 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202792 4.841567 2.712819 2.746667 2.167436 39 H 8.153741 6.872810 5.057083 4.651610 3.403793 40 H 6.954508 6.191978 5.917820 4.623419 3.405013 41 H 4.477274 3.778329 4.072516 2.667565 2.149516 42 H 2.693496 3.888622 6.088777 5.900616 7.096786 43 H 2.770974 3.487062 5.207094 5.385780 6.700969 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487684 13.739098 13.958973 12.959258 11.629399 33 H 9.508132 10.859806 11.418608 10.730033 9.361361 34 H 8.930874 10.212509 10.597661 9.780829 8.437129 35 H 11.152590 12.179081 12.099146 10.973416 9.829075 36 H 6.252522 7.325335 7.314222 6.223267 4.923506 37 H 2.884886 4.218202 5.267037 5.308204 4.319903 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300923 9.451906 9.560799 8.541509 7.253611 43 H 7.710268 8.960944 9.317983 8.508397 7.182893 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837311 4.164441 0.000000 34 H 11.983931 5.223564 3.852244 0.000000 35 H 13.306130 6.127088 7.329625 4.260524 0.000000 36 H 8.631922 6.781919 5.425934 4.510730 5.821337 37 H 6.598482 10.682002 7.213104 6.970193 10.069019 38 H 4.576446 12.487359 9.237058 8.839060 11.425675 39 H 2.672267 14.623658 11.576061 11.020398 13.141248 40 H 2.674152 13.303222 11.360610 10.303518 11.100499 41 H 4.593662 10.882732 8.935300 7.895431 8.977389 42 H 10.884603 4.586778 3.829323 4.541474 6.136482 43 H 10.692819 5.131888 2.758351 4.519485 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607798 2.211025 0.000000 39 H 8.326331 4.659041 2.450595 0.000000 40 H 6.547823 6.333923 4.960889 4.306018 0.000000 41 H 4.114852 4.805123 4.303109 4.959284 2.478255 42 H 2.668561 7.062692 8.474476 10.385510 8.879456 43 H 3.314975 6.034975 7.673060 9.783370 9.040138 41 42 43 41 H 0.000000 42 H 6.513361 0.000000 43 H 6.670121 1.782829 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): 0.3167418 0.0585090 0.0553885 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 2805.6458172120 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3204 1027. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3200 1141. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000239 0.000000053 0.000000145 2 9 -0.000001519 -0.000000474 0.000000743 3 9 -0.000000567 -0.000000194 -0.000000454 4 8 -0.000000510 -0.000000174 -0.000000005 5 1 -0.000000564 -0.000000170 0.000000276 6 7 -0.000001545 -0.000000440 -0.000000673 7 7 -0.000001178 -0.000000354 -0.000000851 8 7 -0.000001035 -0.000000355 -0.000000640 9 7 0.000000514 0.000000192 0.000000076 10 7 0.000002549 0.000000823 0.000000481 11 6 -0.000001531 -0.000000569 -0.000000863 12 6 -0.000001037 -0.000000401 -0.000000676 13 6 -0.000000600 -0.000000201 -0.000000621 14 6 -0.000000488 -0.000000192 -0.000000221 15 6 -0.000000777 -0.000000212 -0.000000008 16 6 -0.000001075 -0.000000366 0.000000250 17 6 -0.000001281 -0.000000355 0.000000434 18 6 -0.000001219 -0.000000301 0.000000379 19 6 -0.000001065 -0.000000643 -0.000000000 20 6 -0.000000879 -0.000000099 -0.000000186 21 6 -0.000000111 -0.000000031 -0.000000146 22 6 0.000000182 0.000000056 0.000000057 23 6 0.000000652 0.000000222 0.000000360 24 6 0.000000787 0.000000248 0.000000216 25 6 0.000001172 0.000000378 0.000000286 26 6 0.000001471 0.000000482 0.000000406 27 6 0.000001834 0.000000531 0.000000455 28 6 0.000001891 0.000000608 0.000000354 29 6 0.000001592 0.000000550 0.000000200 30 6 0.000001232 0.000000398 0.000000186 31 6 0.000002223 0.000000773 0.000000554 32 1 -0.000001810 -0.000000591 -0.000000909 33 1 -0.000000971 -0.000000314 -0.000000508 34 1 -0.000001043 -0.000000342 0.000000398 35 1 -0.000001462 -0.000000488 0.000000483 36 1 -0.000000086 -0.000000001 -0.000000239 37 1 0.000000842 0.000000265 0.000000434 38 1 0.000001430 0.000000464 0.000000477 39 1 0.000002051 0.000000668 0.000000591 40 1 0.000001631 0.000000540 0.000000195 41 1 0.000000999 0.000000325 0.000000090 42 1 -0.000000543 -0.000000168 -0.000000792 43 1 -0.000000393 -0.000000144 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002549 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000027 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= 3.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-7.22676078D-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= 8.86365012D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 -0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 -0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 -0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 -0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00000 -0.00000 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 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0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 -0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17957 -0.00000 0.00000 -0.00000 -0.00000 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00000 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0.00005 0.00005 0.05913 D82 -3.08170 0.00000 0.00000 0.00005 0.00005 -3.08166 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.953434D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200614 5.357082 7.722676 2 9 0 -0.350312 7.417693 1.470725 3 9 0 2.953037 10.149580 4.813956 4 8 0 2.730495 5.925539 5.047782 5 1 0 1.785843 5.732440 4.980415 6 7 0 5.157762 6.088606 1.631138 7 7 0 4.905920 8.150327 2.525112 8 7 0 4.746077 7.199303 3.470555 9 7 0 1.883070 7.727621 8.746274 10 7 0 -0.105848 9.147185 15.942171 11 6 0 5.151235 7.434019 1.443942 12 6 0 4.894553 5.980218 2.920188 13 6 0 4.414726 7.548944 4.827997 14 6 0 2.915044 7.316999 5.135230 15 6 0 2.014597 8.094485 4.123510 16 6 0 1.193862 7.391067 3.236675 17 6 0 0.433613 8.105374 2.323368 18 6 0 0.416652 9.500935 2.307394 19 6 0 1.256370 10.198361 3.160828 20 6 0 2.045565 9.486278 4.024502 21 6 0 2.563418 7.842091 6.471007 22 6 0 2.206532 7.121619 7.593469 23 6 0 1.769010 5.504593 9.340599 24 6 0 1.643024 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068317 26 6 0 1.069495 6.427819 12.128656 27 6 0 0.715428 6.893327 13.384791 28 6 0 0.558107 8.269103 13.595896 29 6 0 0.758837 9.171601 12.542462 30 6 0 1.112151 8.695742 11.291210 31 6 0 0.191994 8.753354 14.890249 32 1 0 5.338815 7.900868 0.486279 33 1 0 4.803940 5.067554 3.491076 34 1 0 1.168695 6.308321 3.199101 35 1 0 -0.299737 9.996185 1.651381 36 1 0 2.577571 8.920124 6.596195 37 1 0 1.618259 4.621559 9.947179 38 1 0 1.190786 5.359531 11.987106 39 1 0 0.561520 6.197751 14.202244 40 1 0 0.636656 10.236129 12.709711 41 1 0 1.268816 9.385402 10.469536 42 1 0 4.668676 8.597129 4.970102 43 1 0 4.999608 6.932002 5.514450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059762 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798737 4.440851 4.571781 0.966537 0.000000 6 N 6.810777 5.668429 5.610940 4.194243 4.765957 7 N 6.491192 5.410772 3.612419 4.005748 4.648610 8 N 5.287125 5.479069 3.704572 2.858792 3.632403 9 N 2.601546 7.616933 4.740659 4.200533 4.262851 10 N 9.340489 14.576477 11.584418 11.709465 11.636111 11 C 7.241707 5.501636 4.854208 4.595993 5.169900 12 C 5.541615 5.628133 4.973874 3.035258 3.737647 13 C 4.252731 5.830445 2.983293 2.349550 3.199054 14 C 3.323637 4.909306 2.850996 1.406366 1.951894 15 C 4.525701 3.617749 2.362373 2.463963 2.523067 16 C 5.027410 2.346010 3.632067 2.790900 2.478328 17 C 6.310937 1.347013 4.090148 4.177293 3.810411 18 C 7.048356 2.372372 3.624479 5.064292 4.818846 19 C 6.718633 3.629048 2.369366 4.898025 4.851359 20 C 5.545339 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802823 2.867426 2.393043 2.697613 22 C 1.769270 6.641770 4.177501 2.861060 2.989122 23 C 1.680987 8.371762 6.593052 4.419268 4.366166 24 C 2.560208 8.510953 6.059647 4.890891 4.877312 25 C 3.989390 9.733973 7.067454 6.350243 6.312807 26 C 4.673175 10.797555 8.420456 7.290404 7.217622 27 C 6.051890 11.973126 9.437653 8.631502 8.551432 28 C 6.758136 12.188925 9.294856 9.125887 9.064685 29 C 6.313446 11.264536 8.093254 8.402058 8.370611 30 C 5.006579 10.010701 6.888927 7.019505 7.004367 31 C 8.181890 13.496730 10.540611 10.550578 10.481941 32 H 8.287618 5.793856 5.429313 5.613606 6.125598 33 H 4.976703 6.014257 5.568020 2.731052 3.430614 34 H 4.736290 2.554481 4.532870 2.450176 1.971189 35 H 8.039506 2.585308 4.539378 6.106390 5.797554 36 H 3.755839 6.090997 2.197479 3.374687 3.660452 37 H 2.414238 9.140235 7.660981 5.190522 5.092238 38 H 4.382365 10.826139 8.803646 7.130588 7.041795 39 H 6.736330 12.822296 10.463090 9.411839 9.314376 40 H 7.149935 11.628951 8.228977 9.037173 9.019194 41 H 4.963955 9.352650 5.950307 6.595648 6.613766 42 H 4.915882 6.231128 2.319031 3.301511 4.064145 43 H 3.897563 6.723782 3.877106 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929586 6.025707 0.000000 10 N 15.552047 14.357194 13.523188 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005695 15.516781 12 C 1.320104 2.205808 1.345778 6.787174 14.304046 13 C 3.592297 2.430270 1.440379 4.668416 12.104331 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484969 3.304200 2.947657 4.639164 12.053432 16 C 4.470644 3.855149 3.565068 5.562729 12.891967 17 C 5.183060 4.477080 4.553498 6.595252 13.669243 18 C 5.880428 4.693088 5.039284 6.837705 13.649370 19 C 5.869489 4.232941 4.611761 6.139587 12.896641 20 C 5.192122 3.494934 3.581881 5.041271 12.115049 21 C 5.764518 4.599176 3.765620 2.377565 9.926288 22 C 6.732478 5.833796 4.842906 1.341949 8.896676 23 C 8.441593 7.955563 6.796498 2.303928 7.769448 24 C 8.857440 8.011272 6.991065 1.335947 6.853958 25 C 10.280548 9.321495 8.355851 2.435663 5.383671 26 C 11.270620 10.483952 9.437963 3.713744 4.829004 27 C 12.590880 11.707814 10.706625 4.855437 3.506360 28 C 13.002570 11.894530 11.009364 5.056437 2.591693 29 C 12.161923 10.889839 10.103837 4.214263 3.508034 30 C 10.792641 9.567373 8.752564 2.829889 4.828951 31 C 14.407073 13.246937 12.392100 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955430 16.434180 33 H 2.151071 3.232179 2.132633 6.574538 13.992111 34 H 4.291787 4.220675 3.696647 5.770258 13.117525 35 H 6.712219 5.591910 6.049147 7.761994 14.317300 36 H 6.271098 4.752633 4.175317 2.554846 9.726230 37 H 9.156246 8.851440 7.640331 3.340646 7.706735 38 H 11.113709 10.541352 9.410446 4.073094 5.627621 39 H 13.385441 12.611176 11.562126 5.818470 3.488823 40 H 12.664009 11.238471 10.558014 4.853348 3.490832 41 H 10.203433 8.824274 8.115177 2.468841 5.647671 42 H 4.204827 2.496776 2.051474 4.772329 11.978520 43 H 3.976989 3.229433 2.076833 4.559661 11.819902 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769914 2.560183 1.561687 0.000000 16 C 4.344713 3.973131 3.595997 2.563681 1.398170 17 C 4.845622 4.977194 4.736248 3.832180 2.395859 18 C 5.237744 5.729098 5.113542 4.359839 2.798180 19 C 5.075358 5.575573 4.446805 3.866744 2.434740 20 C 4.529485 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825360 5.510699 3.564626 2.565755 3.608867 23 C 8.804506 7.156600 5.616295 4.720523 5.829741 24 C 9.012887 7.592353 5.670552 4.786020 5.750362 25 C 10.377922 9.017938 6.991392 6.156783 7.027255 26 C 11.481992 9.981348 8.108459 7.287297 8.231243 27 C 12.749612 11.305166 9.345232 8.548279 9.428783 28 C 13.017840 11.747957 9.605633 8.834281 9.585299 29 C 12.061902 10.948846 8.689735 7.934473 8.579969 30 C 10.717967 9.578864 7.348147 6.561055 7.249265 31 C 14.392286 13.156242 10.978660 10.229297 10.939775 32 H 1.081783 3.132121 4.452899 5.275256 4.931264 33 H 3.148258 1.080315 2.845372 3.366181 4.164459 34 H 4.495375 3.750661 3.837859 2.795668 2.181848 35 H 6.026676 6.687190 6.189187 5.445187 3.883816 36 H 5.947938 5.246379 2.895134 2.195067 2.666982 37 H 9.627922 7.871382 6.526548 5.665854 6.792158 38 H 11.451941 9.813876 8.151084 7.331641 8.366289 39 H 13.614995 12.087484 10.224941 9.434115 10.358084 40 H 12.455954 11.492486 9.144189 8.431200 8.955904 41 H 10.017106 9.040681 6.715377 5.953417 6.518796 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385596 0.000000 20 C 2.394990 2.720136 2.366862 1.369608 0.000000 21 C 3.541187 4.669936 4.969511 4.268217 2.992810 22 C 4.481044 5.646679 6.066911 5.478819 4.284279 23 C 6.414629 7.601900 8.201561 7.777136 6.647645 24 C 6.526762 7.604464 7.972086 7.378934 6.293464 25 C 7.832330 8.819855 9.068358 8.414746 7.409762 26 C 8.944866 9.968060 10.311520 9.730049 8.716892 27 C 10.171573 11.131198 11.384095 10.758499 9.803452 28 C 10.415785 11.274404 11.356395 10.634860 9.762460 29 C 9.484577 10.279713 10.246080 9.450758 8.620344 30 C 8.159925 9.012832 9.046602 8.269327 7.368938 31 C 11.775625 12.585896 12.607045 11.865929 11.047052 32 H 5.000522 5.241920 5.486745 5.394261 5.087047 33 H 4.300709 5.449004 6.348565 6.246559 5.236248 34 H 1.083690 2.129942 3.399043 3.891216 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941959 4.849477 4.837430 3.896308 2.686479 37 H 7.271942 8.465391 9.144314 8.791259 7.676339 38 H 8.983161 10.074761 10.556862 10.065871 9.009093 39 H 11.048418 12.031753 12.345828 11.764377 10.798297 40 H 9.906728 10.604597 10.430586 9.569046 8.830638 41 H 7.503150 8.288310 8.207319 7.353793 6.492455 42 H 4.066164 5.018245 5.097705 4.181059 2.926680 43 H 4.459002 5.692812 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420468 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726747 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262304 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165191 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621182 5.691925 4.221625 32 H 6.597216 7.805804 9.843000 10.006234 11.351951 33 H 4.647363 5.272128 6.604447 7.213960 8.658954 34 H 3.873380 4.587922 6.222890 6.566132 7.934758 35 H 6.005545 7.060661 9.142111 8.880175 9.914695 36 H 1.085371 2.089700 4.455489 3.866104 4.926005 37 H 4.832072 3.483721 1.081856 2.240734 2.943585 38 H 6.202787 4.841564 2.712819 2.746666 2.167436 39 H 8.153739 6.872809 5.057083 4.651609 3.403793 40 H 6.954513 6.191980 5.917818 4.623419 3.405013 41 H 4.477280 3.778331 4.072515 2.667565 2.149516 42 H 2.693495 3.888617 6.088768 5.900606 7.096777 43 H 2.770972 3.487054 5.207079 5.385766 6.700954 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487671 13.739086 13.958970 12.959264 11.629404 33 H 9.508111 10.859787 11.418599 10.730034 9.361364 34 H 8.930906 10.212540 10.597680 9.780836 8.437132 35 H 11.152638 12.179130 12.099180 10.973430 9.829083 36 H 6.252519 7.325334 7.314224 6.223272 4.923511 37 H 2.884884 4.218200 5.267033 5.308199 4.319899 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300898 9.451884 9.560790 8.541516 7.253620 43 H 7.710234 8.960913 9.317968 8.508401 7.182899 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837301 4.164441 0.000000 34 H 11.983951 5.223554 3.852240 0.000000 35 H 13.306166 6.127078 7.329625 4.260525 0.000000 36 H 8.631924 6.781920 5.425936 4.510731 5.821340 37 H 6.598478 10.681996 7.213095 6.970210 10.069040 38 H 4.576446 12.487337 9.237026 8.839102 11.425736 39 H 2.672267 14.623640 11.576035 11.020437 13.141310 40 H 2.674152 13.303234 11.360618 10.303516 11.100499 41 H 4.593663 10.882746 8.935313 7.895421 8.977375 42 H 10.884595 4.586778 3.829323 4.541470 6.136481 43 H 10.692805 5.131888 2.758350 4.519481 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607792 2.211027 0.000000 39 H 8.326328 4.659040 2.450596 0.000000 40 H 6.547831 6.333918 4.960889 4.306018 0.000000 41 H 4.114862 4.805119 4.303109 4.959284 2.478255 42 H 2.668563 7.062683 8.474439 10.385480 8.879474 43 H 3.314976 6.034960 7.673009 9.783328 9.040154 41 42 43 41 H 0.000000 42 H 6.513386 0.000000 43 H 6.670146 1.782829 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): 0.3167424 0.0585090 0.0553884 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 2805.6455267787 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1775 1321. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2770 82. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000189 0.000000100 0.000000255 2 9 -0.000001540 -0.000000504 0.000000698 3 9 -0.000000568 -0.000000180 -0.000000414 4 8 -0.000000543 -0.000000139 -0.000000014 5 1 -0.000000543 -0.000000186 0.000000275 6 7 -0.000001367 -0.000000529 -0.000000746 7 7 -0.000001360 -0.000000436 -0.000000800 8 7 -0.000000806 -0.000000294 -0.000000741 9 7 0.000000517 0.000000147 0.000000057 10 7 0.000002549 0.000000829 0.000000495 11 6 -0.000001538 -0.000000491 -0.000000760 12 6 -0.000001335 -0.000000329 -0.000000599 13 6 -0.000000576 -0.000000191 -0.000000635 14 6 -0.000000495 -0.000000151 -0.000000198 15 6 -0.000000781 -0.000000342 0.000000026 16 6 -0.000000981 -0.000000296 0.000000336 17 6 -0.000001282 -0.000000440 0.000000451 18 6 -0.000001347 -0.000000497 0.000000283 19 6 -0.000001049 -0.000000075 0.000000022 20 6 -0.000000754 -0.000000410 -0.000000159 21 6 -0.000000132 -0.000000040 -0.000000133 22 6 0.000000184 0.000000034 0.000000048 23 6 0.000000718 0.000000226 0.000000214 24 6 0.000000803 0.000000270 0.000000207 25 6 0.000001156 0.000000394 0.000000257 26 6 0.000001463 0.000000477 0.000000400 27 6 0.000001798 0.000000641 0.000000498 28 6 0.000001886 0.000000590 0.000000396 29 6 0.000001594 0.000000508 0.000000288 30 6 0.000001249 0.000000384 0.000000188 31 6 0.000002254 0.000000717 0.000000411 32 1 -0.000001799 -0.000000596 -0.000000929 33 1 -0.000000971 -0.000000330 -0.000000510 34 1 -0.000001055 -0.000000320 0.000000405 35 1 -0.000001479 -0.000000462 0.000000468 36 1 -0.000000082 -0.000000047 -0.000000233 37 1 0.000000849 0.000000294 0.000000401 38 1 0.000001402 0.000000470 0.000000484 39 1 0.000002040 0.000000671 0.000000566 40 1 0.000001649 0.000000530 0.000000187 41 1 0.000001016 0.000000330 0.000000093 42 1 -0.000000541 -0.000000199 -0.000000804 43 1 -0.000000392 -0.000000126 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002549 RMS 0.000000793 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 0.000000029 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= 1.77D-11 DEPred=-4.95D-12 R=-3.58D+00 Trust test=-3.58D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.24718607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365008D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 -0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 -0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 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2.01295 0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 -0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 -0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00001 0.00001 3.13744 D5 -2.86444 0.00000 0.00000 0.00001 0.00001 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10572 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31345 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04185 -0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00001 0.00001 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17956 D44 1.01785 0.00000 0.00000 0.00001 0.00001 1.01786 D45 0.10033 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0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08536 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00001 0.00001 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00001 -0.00001 -0.00019 D79 -3.09275 -0.00000 0.00000 -0.00007 -0.00007 -3.09282 D80 0.04964 -0.00000 0.00000 -0.00006 -0.00006 0.04958 D81 0.05913 -0.00000 0.00000 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0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 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=-9.717054D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200642 5.357081 7.722681 2 9 0 -0.350337 7.417660 1.470765 3 9 0 2.953032 10.149579 4.813951 4 8 0 2.730527 5.925537 5.047786 5 1 0 1.785876 5.732428 4.980421 6 7 0 5.157764 6.088625 1.631123 7 7 0 4.905911 8.150344 2.525098 8 7 0 4.746083 7.199319 3.470542 9 7 0 1.883084 7.727619 8.746275 10 7 0 -0.105875 9.147195 15.942156 11 6 0 5.151225 7.434037 1.443927 12 6 0 4.894562 5.980235 2.920174 13 6 0 4.414740 7.548958 4.827987 14 6 0 2.915063 7.316998 5.135232 15 6 0 2.014599 8.094475 4.123520 16 6 0 1.193858 7.391050 3.236697 17 6 0 0.433593 8.105349 2.323397 18 6 0 0.416620 9.500910 2.307422 19 6 0 1.256344 10.198345 3.160843 20 6 0 2.045556 9.486268 4.024508 21 6 0 2.563438 7.842089 6.471010 22 6 0 2.206554 7.121617 7.593471 23 6 0 1.769029 5.504591 9.340601 24 6 0 1.643034 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069416 6.427816 12.128635 27 6 0 0.715342 6.893326 13.384767 28 6 0 0.558093 8.269108 13.595887 29 6 0 0.758904 9.171610 12.542471 30 6 0 1.112224 8.695748 11.291221 31 6 0 0.191973 8.753362 14.890237 32 1 0 5.338796 7.900888 0.486262 33 1 0 4.803960 5.067570 3.491064 34 1 0 1.168697 6.308303 3.199125 35 1 0 -0.299781 9.996153 1.651418 36 1 0 2.577588 8.920123 6.596197 37 1 0 1.618284 4.621557 9.947181 38 1 0 1.190644 5.359523 11.987073 39 1 0 0.561370 6.197748 14.202205 40 1 0 0.636779 10.236142 12.709732 41 1 0 1.268950 9.385411 10.469562 42 1 0 4.668681 8.597145 4.970088 43 1 0 4.999633 6.932022 5.514436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059740 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236356 0.000000 5 H 2.798733 4.440844 4.571781 0.966537 0.000000 6 N 6.810786 5.668442 5.610934 4.194242 4.765952 7 N 6.491199 5.410785 3.612412 4.005749 4.648607 8 N 5.287135 5.479077 3.704566 2.858791 3.632399 9 N 2.601545 7.616908 4.740659 4.200533 4.262850 10 N 9.340491 14.576427 11.584414 11.709464 11.636108 11 C 7.241715 5.501652 4.854202 4.595993 5.169897 12 C 5.541624 5.628139 4.973867 3.035255 3.737640 13 C 4.252741 5.830449 2.983289 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525693 3.617749 2.362372 2.463963 2.523065 16 C 5.027394 2.346010 3.632066 2.790900 2.478323 17 C 6.310919 1.347013 4.090148 4.177294 3.810406 18 C 7.048339 2.372372 3.624479 5.064292 4.818842 19 C 6.718623 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067068 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641752 4.177502 2.861061 2.989122 23 C 1.680987 8.371730 6.593052 4.419268 4.366162 24 C 2.560208 8.510921 6.059648 4.890891 4.877309 25 C 3.989391 9.733935 7.067454 6.350243 6.312804 26 C 4.673176 10.797485 8.420459 7.290404 7.217607 27 C 6.051891 11.973055 9.437655 8.631502 8.551419 28 C 6.758137 12.188880 9.294854 9.125887 9.064682 29 C 6.313447 11.264520 8.093247 8.402058 8.370618 30 C 5.006579 10.010692 6.888921 7.019505 7.004375 31 C 8.181891 13.496682 10.540608 10.550578 10.481938 32 H 8.287625 5.793876 5.429307 5.613607 6.125595 33 H 4.976712 6.014259 5.568013 2.731047 3.430605 34 H 4.736274 2.554480 4.532870 2.450177 1.971181 35 H 8.039487 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414236 9.140202 7.660981 5.190522 5.092232 38 H 4.382367 10.826046 8.803654 7.130590 7.041771 39 H 6.736332 12.822206 10.463094 9.411839 9.314357 40 H 7.149936 11.628956 8.228966 9.037173 9.019208 41 H 4.963955 9.352672 5.950296 6.595649 6.613786 42 H 4.915893 6.231131 2.319025 3.301511 4.064145 43 H 3.897581 6.723786 3.877102 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002200 6.929590 6.025713 0.000000 10 N 15.552055 14.357199 13.523198 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787179 14.304057 13 C 3.592297 2.430270 1.440379 4.668424 12.104342 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484971 3.304203 2.947658 4.639153 12.053415 16 C 4.470652 3.855158 3.565074 5.562711 12.891937 17 C 5.183070 4.477090 4.553505 6.595230 13.669202 18 C 5.880435 4.693095 5.039288 6.837683 13.649326 19 C 5.869491 4.232945 4.611762 6.139571 12.896609 20 C 5.192120 3.494933 3.581879 5.041262 12.115031 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833800 4.842911 1.341949 8.896676 23 C 8.441604 7.955572 6.796510 2.303928 7.769450 24 C 8.857448 8.011280 6.991075 1.335947 6.853958 25 C 10.280557 9.321503 8.355861 2.435663 5.383672 26 C 11.270643 10.483974 9.437990 3.713745 4.829004 27 C 12.590902 11.707834 10.706650 4.855438 3.506360 28 C 13.002579 11.894536 11.009374 5.056436 2.591693 29 C 12.161919 10.889831 10.103831 4.214261 3.508034 30 C 10.792636 9.567364 8.752557 2.829886 4.828951 31 C 14.407082 13.246943 12.392110 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574543 13.992124 34 H 4.291799 4.220687 3.696656 5.770240 13.117495 35 H 6.712227 5.591919 6.049153 7.761968 14.317247 36 H 6.271097 4.752631 4.175315 2.554845 9.726227 37 H 9.156256 8.851449 7.640342 3.340646 7.706741 38 H 11.113745 10.541388 9.410488 4.073098 5.627620 39 H 13.385471 12.611205 11.562160 5.818471 3.488823 40 H 12.663995 11.238452 10.557996 4.853345 3.490832 41 H 10.203415 8.824250 8.115154 2.468837 5.647671 42 H 4.204826 2.496775 2.051474 4.772339 11.978532 43 H 3.976989 3.229433 2.076833 4.559675 11.819922 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257581 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344724 3.973135 3.596001 2.563682 1.398170 17 C 4.845635 4.977198 4.736251 3.832180 2.395859 18 C 5.237754 5.729100 5.113543 4.359839 2.798179 19 C 5.075362 5.575572 4.446806 3.866745 2.434741 20 C 4.529485 4.650662 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423970 22 C 6.825364 5.510703 3.564634 2.565756 3.608859 23 C 8.804515 7.156611 5.616308 4.720524 5.829729 24 C 9.012895 7.592363 5.670565 4.786021 5.750349 25 C 10.377930 9.017948 6.991404 6.156783 7.027241 26 C 11.482013 9.981374 8.108490 7.287300 8.231221 27 C 12.749631 11.305190 9.345260 8.548281 9.428761 28 C 13.017847 11.747968 9.605645 8.834280 9.585283 29 C 12.061895 10.948842 8.689729 7.934469 8.579961 30 C 10.717959 9.578858 7.348138 6.561051 7.249259 31 C 14.392291 13.156253 10.978671 10.229295 10.939758 32 H 1.081783 3.132121 4.452899 5.275256 4.931268 33 H 3.148258 1.080315 2.845372 3.366177 4.164455 34 H 4.495389 3.750668 3.837865 2.795669 2.181849 35 H 6.026687 6.687193 6.189189 5.445186 3.883816 36 H 5.947937 5.246376 2.895132 2.195067 2.666981 37 H 9.627930 7.871393 6.526561 5.665853 6.792147 38 H 11.451975 9.813916 8.151131 7.331648 8.366262 39 H 13.615023 12.087518 10.224979 9.434119 10.358057 40 H 12.455937 11.492471 9.144170 8.431194 8.955901 41 H 10.017085 9.040660 6.715349 5.953410 6.518800 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541181 4.669929 4.969505 4.268213 2.992807 22 C 4.481030 5.646663 6.066896 5.478809 4.284273 23 C 6.414608 7.601874 8.201536 7.777119 6.647636 24 C 6.526739 7.604436 7.972059 7.378915 6.293454 25 C 7.832305 8.819822 9.068325 8.414723 7.409749 26 C 8.944823 9.968002 10.311464 9.730011 8.716871 27 C 10.171530 11.131140 11.384037 10.758459 9.803431 28 C 10.415757 11.274367 11.356355 10.634832 9.762444 29 C 9.484566 10.279699 10.246064 9.450744 8.620335 30 C 8.159918 9.012823 9.046591 8.269318 7.368931 31 C 11.775596 12.585856 12.607003 11.865898 11.047035 32 H 5.000534 5.241935 5.486757 5.394266 5.087047 33 H 4.300709 5.449005 6.348564 6.246557 5.236243 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896305 2.686478 37 H 7.271920 8.465363 9.144288 8.791242 7.676329 38 H 8.983106 10.074687 10.556792 10.065825 9.009070 39 H 11.048365 12.031681 12.345756 11.764329 10.798272 40 H 9.906729 10.604599 10.430584 9.569042 8.830632 41 H 7.503162 8.288328 8.207334 7.353801 6.492457 42 H 4.066167 5.018248 5.097706 4.181059 2.926679 43 H 4.459005 5.692815 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971855 3.755162 2.420694 30 C 5.105800 4.165189 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221626 32 H 6.597217 7.805808 9.843008 10.006240 11.351957 33 H 4.647362 5.272132 6.604459 7.213971 8.658965 34 H 3.873374 4.587908 6.222867 6.566110 7.934733 35 H 6.005538 7.060643 9.142081 8.880143 9.914656 36 H 1.085371 2.089700 4.455488 3.866104 4.926004 37 H 4.832071 3.483720 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712819 2.746668 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477272 3.778328 4.072517 2.667565 2.149516 42 H 2.693497 3.888624 6.088781 5.900620 7.096790 43 H 2.770974 3.487066 5.207101 5.385787 6.700975 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487690 13.739103 13.958975 12.959256 11.629397 33 H 9.508140 10.859814 11.418611 10.730032 9.361359 34 H 8.930861 10.212496 10.597653 9.780826 8.437127 35 H 11.152570 12.179060 12.099131 10.973410 9.829071 36 H 6.252523 7.325336 7.314221 6.223265 4.923503 37 H 2.884886 4.218203 5.267038 5.308205 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300933 9.451916 9.560803 8.541507 7.253608 43 H 7.710282 8.960957 9.317989 8.508396 7.182891 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837314 4.164441 0.000000 34 H 11.983923 5.223569 3.852244 0.000000 35 H 13.306115 6.127094 7.329625 4.260524 0.000000 36 H 8.631921 6.781919 5.425933 4.510729 5.821335 37 H 6.598484 10.682004 7.213107 6.970186 10.069009 38 H 4.576446 12.487368 9.237070 8.839043 11.425650 39 H 2.672267 14.623665 11.576071 11.020382 13.141222 40 H 2.674152 13.303217 11.360606 10.303518 11.100498 41 H 4.593662 10.882726 8.935294 7.895435 8.977393 42 H 10.884607 4.586777 3.829323 4.541475 6.136483 43 H 10.692825 5.131887 2.758352 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607800 2.211025 0.000000 39 H 8.326332 4.659042 2.450595 0.000000 40 H 6.547820 6.333925 4.960889 4.306018 0.000000 41 H 4.114848 4.805125 4.303109 4.959284 2.478254 42 H 2.668561 7.062696 8.474492 10.385523 8.879450 43 H 3.314974 6.034981 7.673082 9.783387 9.040132 41 42 43 41 H 0.000000 42 H 6.513351 0.000000 43 H 6.670111 1.782829 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): 0.3167416 0.0585091 0.0553886 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 2805.6459350951 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1783. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2496 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3341 2671. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 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 0.000000241 0.000000068 0.000000207 2 9 -0.000001542 -0.000000489 0.000000722 3 9 -0.000000574 -0.000000178 -0.000000484 4 8 -0.000000543 -0.000000196 0.000000006 5 1 -0.000000533 -0.000000166 0.000000273 6 7 -0.000001655 -0.000000494 -0.000000718 7 7 -0.000001053 -0.000000460 -0.000000790 8 7 -0.000001195 -0.000000325 -0.000000696 9 7 0.000000517 0.000000134 0.000000097 10 7 0.000002541 0.000000830 0.000000500 11 6 -0.000001541 -0.000000446 -0.000000905 12 6 -0.000000853 -0.000000379 -0.000000528 13 6 -0.000000572 -0.000000211 -0.000000632 14 6 -0.000000540 -0.000000158 -0.000000160 15 6 -0.000000773 -0.000000215 -0.000000031 16 6 -0.000001058 -0.000000330 0.000000266 17 6 -0.000001295 -0.000000447 0.000000454 18 6 -0.000001315 -0.000000475 0.000000254 19 6 -0.000001001 -0.000000220 0.000000040 20 6 -0.000000834 -0.000000315 -0.000000060 21 6 -0.000000131 -0.000000058 -0.000000073 22 6 0.000000220 0.000000120 -0.000000056 23 6 0.000000637 0.000000226 0.000000341 24 6 0.000000775 0.000000268 0.000000172 25 6 0.000001192 0.000000349 0.000000297 26 6 0.000001470 0.000000489 0.000000426 27 6 0.000001843 0.000000552 0.000000439 28 6 0.000001878 0.000000638 0.000000382 29 6 0.000001578 0.000000521 0.000000222 30 6 0.000001217 0.000000424 0.000000211 31 6 0.000002253 0.000000742 0.000000463 32 1 -0.000001811 -0.000000594 -0.000000933 33 1 -0.000000965 -0.000000312 -0.000000529 34 1 -0.000001042 -0.000000338 0.000000383 35 1 -0.000001471 -0.000000457 0.000000466 36 1 -0.000000083 -0.000000049 -0.000000248 37 1 0.000000846 0.000000289 0.000000435 38 1 0.000001440 0.000000464 0.000000468 39 1 0.000002052 0.000000668 0.000000585 40 1 0.000001633 0.000000532 0.000000190 41 1 0.000000999 0.000000324 0.000000087 42 1 -0.000000548 -0.000000193 -0.000000789 43 1 -0.000000404 -0.000000137 -0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002541 RMS 0.000000794 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 0.000000027 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= -3.37D-11 DEPred=-9.72D-12 R= 3.46D+00 Trust test= 3.46D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.42575330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365014D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 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2.09497 A64 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00001 -0.00001 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00001 -0.00001 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 -0.00000 -0.00000 3.10572 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 -0.00000 -0.00000 -1.31345 D24 2.85453 -0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00001 -0.00001 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00001 -0.00001 2.00500 D42 -1.08076 0.00000 0.00000 -0.00001 -0.00001 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00001 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0.00007 0.00007 0.05914 D82 -3.08172 0.00000 0.00000 0.00007 0.00007 -3.08165 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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=-1.166357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200611 5.357083 7.722676 2 9 0 -0.350310 7.417695 1.470721 3 9 0 2.953038 10.149580 4.813957 4 8 0 2.730492 5.925539 5.047782 5 1 0 1.785840 5.732441 4.980414 6 7 0 5.157762 6.088605 1.631139 7 7 0 4.905921 8.150326 2.525114 8 7 0 4.746077 7.199302 3.470557 9 7 0 1.883069 7.727621 8.746274 10 7 0 -0.105845 9.147184 15.942173 11 6 0 5.151235 7.434018 1.443944 12 6 0 4.894552 5.980217 2.920189 13 6 0 4.414725 7.548943 4.827998 14 6 0 2.915042 7.316999 5.135230 15 6 0 2.014597 8.094485 4.123509 16 6 0 1.193862 7.391068 3.236674 17 6 0 0.433615 8.105376 2.323365 18 6 0 0.416655 9.500937 2.307392 19 6 0 1.256372 10.198363 3.160827 20 6 0 2.045566 9.486278 4.024501 21 6 0 2.563416 7.842091 6.471007 22 6 0 2.206530 7.121619 7.593469 23 6 0 1.769008 5.504593 9.340599 24 6 0 1.643023 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068317 26 6 0 1.069502 6.427819 12.128658 27 6 0 0.715436 6.893327 13.384793 28 6 0 0.558108 8.269102 13.595897 29 6 0 0.758831 9.171600 12.542461 30 6 0 1.112145 8.695742 11.291209 31 6 0 0.191997 8.753354 14.890250 32 1 0 5.338817 7.900867 0.486280 33 1 0 4.803939 5.067553 3.491077 34 1 0 1.168695 6.308322 3.199099 35 1 0 -0.299732 9.996188 1.651377 36 1 0 2.577570 8.920124 6.596195 37 1 0 1.618256 4.621560 9.947178 38 1 0 1.190799 5.359532 11.987109 39 1 0 0.561534 6.197751 14.202247 40 1 0 0.636645 10.236128 12.709709 41 1 0 1.268803 9.385402 10.469533 42 1 0 4.668676 8.597127 4.970104 43 1 0 4.999605 6.931999 5.514452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059763 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798738 4.440851 4.571780 0.966537 0.000000 6 N 6.810777 5.668427 5.610940 4.194243 4.765957 7 N 6.491191 5.410772 3.612419 4.005749 4.648610 8 N 5.287125 5.479068 3.704572 2.858792 3.632403 9 N 2.601546 7.616935 4.740658 4.200532 4.262852 10 N 9.340489 14.576481 11.584418 11.709464 11.636112 11 C 7.241707 5.501634 4.854209 4.595994 5.169901 12 C 5.541615 5.628133 4.973874 3.035259 3.737648 13 C 4.252730 5.830445 2.983293 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525702 3.617749 2.362372 2.463963 2.523067 16 C 5.027411 2.346010 3.632067 2.790899 2.478328 17 C 6.310938 1.347013 4.090148 4.177293 3.810411 18 C 7.048357 2.372372 3.624479 5.064292 4.818846 19 C 6.718635 3.629049 2.369366 4.898025 4.851360 20 C 5.545339 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802824 2.867425 2.393043 2.697613 22 C 1.769270 6.641771 4.177500 2.861060 2.989123 23 C 1.680986 8.371764 6.593050 4.419268 4.366167 24 C 2.560208 8.510956 6.059646 4.890890 4.877313 25 C 3.989390 9.733976 7.067453 6.350242 6.312808 26 C 4.673175 10.797561 8.420454 7.290403 7.217623 27 C 6.051889 11.973132 9.437652 8.631502 8.551434 28 C 6.758136 12.188929 9.294856 9.125887 9.064686 29 C 6.313446 11.264537 8.093254 8.402058 8.370611 30 C 5.006579 10.010701 6.888927 7.019505 7.004367 31 C 8.181889 13.496734 10.540611 10.550577 10.481942 32 H 8.287617 5.793854 5.429313 5.613607 6.125598 33 H 4.976703 6.014257 5.568020 2.731053 3.430615 34 H 4.736291 2.554481 4.532870 2.450176 1.971190 35 H 8.039507 2.585308 4.539378 6.106390 5.797554 36 H 3.755838 6.090998 2.197478 3.374687 3.660453 37 H 2.414237 9.140238 7.660979 5.190522 5.092239 38 H 4.382364 10.826147 8.803644 7.130588 7.041798 39 H 6.736330 12.822303 10.463089 9.411839 9.314379 40 H 7.149935 11.628951 8.228977 9.037173 9.019194 41 H 4.963955 9.352647 5.950307 6.595648 6.613765 42 H 4.915881 6.231128 2.319031 3.301511 4.064145 43 H 3.897561 6.723782 3.877107 2.525791 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929585 6.025706 0.000000 10 N 15.552046 14.357193 13.523187 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005695 15.516780 12 C 1.320105 2.205808 1.345778 6.787174 14.304045 13 C 3.592297 2.430270 1.440379 4.668415 12.104330 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484969 3.304200 2.947657 4.639165 12.053434 16 C 4.470643 3.855148 3.565067 5.562731 12.891970 17 C 5.183059 4.477080 4.553498 6.595254 13.669246 18 C 5.880427 4.693087 5.039283 6.837706 13.649374 19 C 5.869488 4.232941 4.611761 6.139588 12.896644 20 C 5.192121 3.494934 3.581881 5.041272 12.115050 21 C 5.764518 4.599175 3.765619 2.377565 9.926288 22 C 6.732478 5.833795 4.842906 1.341949 8.896676 23 C 8.441593 7.955562 6.796497 2.303928 7.769448 24 C 8.857439 8.011271 6.991064 1.335947 6.853958 25 C 10.280547 9.321494 8.355850 2.435663 5.383671 26 C 11.270618 10.483949 9.437961 3.713744 4.829004 27 C 12.590878 11.707811 10.706623 4.855437 3.506360 28 C 13.002569 11.894529 11.009363 5.056437 2.591693 29 C 12.161924 10.889839 10.103838 4.214264 3.508034 30 C 10.792642 9.567373 8.752565 2.829889 4.828951 31 C 14.407072 13.246936 12.392099 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955429 16.434180 33 H 2.151071 3.232179 2.132633 6.574538 13.992110 34 H 4.291786 4.220674 3.696646 5.770259 13.117527 35 H 6.712217 5.591909 6.049147 7.761996 14.317305 36 H 6.271098 4.752632 4.175317 2.554846 9.726231 37 H 9.156245 8.851439 7.640330 3.340645 7.706734 38 H 11.113705 10.541348 9.410442 4.073094 5.627621 39 H 13.385439 12.611173 11.562123 5.818470 3.488823 40 H 12.664010 11.238473 10.558015 4.853349 3.490832 41 H 10.203435 8.824276 8.115180 2.468842 5.647671 42 H 4.204827 2.496776 2.051474 4.772328 11.978519 43 H 3.976989 3.229433 2.076833 4.559659 11.819900 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769914 2.560183 1.561687 0.000000 16 C 4.344712 3.973131 3.595997 2.563681 1.398169 17 C 4.845621 4.977194 4.736247 3.832179 2.395859 18 C 5.237743 5.729098 5.113541 4.359839 2.798180 19 C 5.075357 5.575574 4.446806 3.866745 2.434741 20 C 4.529485 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637789 2.492541 1.477722 2.423975 22 C 6.825360 5.510699 3.564626 2.565755 3.608868 23 C 8.804505 7.156599 5.616293 4.720523 5.829741 24 C 9.012887 7.592353 5.670551 4.786020 5.750362 25 C 10.377921 9.017937 6.991391 6.156783 7.027256 26 C 11.481990 9.981345 8.108456 7.287296 8.231245 27 C 12.749610 11.305164 9.345229 8.548278 9.428785 28 C 13.017840 11.747957 9.605632 8.834281 9.585300 29 C 12.061903 10.948846 8.689736 7.934473 8.579970 30 C 10.717967 9.578865 7.348148 6.561055 7.249265 31 C 14.392285 13.156242 10.978659 10.229297 10.939776 32 H 1.081783 3.132121 4.452899 5.275255 4.931263 33 H 3.148258 1.080315 2.845372 3.366182 4.164459 34 H 4.495374 3.750661 3.837859 2.795668 2.181848 35 H 6.026673 6.687189 6.189187 5.445186 3.883816 36 H 5.947938 5.246379 2.895134 2.195067 2.666982 37 H 9.627921 7.871382 6.526547 5.665853 6.792159 38 H 11.451938 9.813872 8.151079 7.331639 8.366290 39 H 13.614992 12.087481 10.224937 9.434114 10.358086 40 H 12.455955 11.492487 9.144191 8.431201 8.955904 41 H 10.017108 9.040683 6.715380 5.953418 6.518796 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541188 4.669936 4.969512 4.268217 2.992810 22 C 4.481045 5.646680 6.066912 5.478820 4.284279 23 C 6.414631 7.601902 8.201563 7.777137 6.647646 24 C 6.526763 7.604466 7.972088 7.378935 6.293464 25 C 7.832332 8.819857 9.068360 8.414748 7.409762 26 C 8.944870 9.968064 10.311524 9.730052 8.716893 27 C 10.171577 11.131202 11.384100 10.758502 9.803454 28 C 10.415788 11.274408 11.356398 10.634863 9.762462 29 C 9.484578 10.279714 10.246082 9.450759 8.620345 30 C 8.159925 9.012832 9.046602 8.269328 7.368939 31 C 11.775628 12.585899 12.607049 11.865931 11.047054 32 H 5.000521 5.241919 5.486743 5.394260 5.087046 33 H 4.300709 5.449004 6.348564 6.246560 5.236248 34 H 1.083690 2.129942 3.399044 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837430 3.896308 2.686478 37 H 7.271944 8.465393 9.144316 8.791261 7.676339 38 H 8.983166 10.074767 10.556868 10.065875 9.009094 39 H 11.048423 12.031759 12.345834 11.764381 10.798299 40 H 9.906728 10.604596 10.430586 9.569047 8.830638 41 H 7.503149 8.288309 8.207318 7.353792 6.492455 42 H 4.066164 5.018245 5.097705 4.181060 2.926681 43 H 4.459002 5.692812 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726746 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105806 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621181 5.691925 4.221625 32 H 6.597216 7.805804 9.842999 10.006233 11.351950 33 H 4.647364 5.272128 6.604447 7.213960 8.658953 34 H 3.873380 4.587923 6.222891 6.566134 7.934760 35 H 6.005546 7.060662 9.142113 8.880178 9.914698 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943584 38 H 6.202786 4.841563 2.712818 2.746666 2.167436 39 H 8.153739 6.872808 5.057082 4.651609 3.403793 40 H 6.954514 6.191981 5.917818 4.623419 3.405013 41 H 4.477281 3.778332 4.072515 2.667565 2.149516 42 H 2.693494 3.888615 6.088766 5.900605 7.096775 43 H 2.770972 3.487053 5.207077 5.385764 6.700952 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487669 13.739084 13.958969 12.959264 11.629405 33 H 9.508109 10.859785 11.418598 10.730035 9.361365 34 H 8.930909 10.212543 10.597683 9.780837 8.437133 35 H 11.152644 12.179136 12.099184 10.973432 9.829084 36 H 6.252519 7.325334 7.314224 6.223273 4.923512 37 H 2.884884 4.218199 5.267032 5.308198 4.319898 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300894 9.451880 9.560789 8.541516 7.253620 43 H 7.710229 8.960908 9.317967 8.508401 7.182901 31 32 33 34 35 31 C 0.000000 32 H 15.319623 0.000000 33 H 12.837301 4.164441 0.000000 34 H 11.983953 5.223553 3.852240 0.000000 35 H 13.306171 6.127076 7.329625 4.260525 0.000000 36 H 8.631925 6.781920 5.425937 4.510732 5.821340 37 H 6.598477 10.681995 7.213094 6.970212 10.069043 38 H 4.576446 12.487334 9.237023 8.839107 11.425743 39 H 2.672267 14.623638 11.576032 11.020442 13.141317 40 H 2.674152 13.303236 11.360620 10.303516 11.100499 41 H 4.593663 10.882748 8.935315 7.895420 8.977374 42 H 10.884594 4.586778 3.829322 4.541470 6.136481 43 H 10.692803 5.131888 2.758349 4.519480 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607791 2.211027 0.000000 39 H 8.326328 4.659039 2.450596 0.000000 40 H 6.547832 6.333917 4.960889 4.306018 0.000000 41 H 4.114863 4.805118 4.303109 4.959284 2.478255 42 H 2.668563 7.062681 8.474433 10.385475 8.879476 43 H 3.314976 6.034958 7.673002 9.783322 9.040156 41 42 43 41 H 0.000000 42 H 6.513389 0.000000 43 H 6.670150 1.782829 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): 0.3167425 0.0585090 0.0553884 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 2805.6455366454 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2836 2590. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 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 0.000000203 0.000000068 0.000000164 2 9 -0.000001513 -0.000000476 0.000000726 3 9 -0.000000617 -0.000000223 -0.000000451 4 8 -0.000000504 -0.000000166 -0.000000026 5 1 -0.000000571 -0.000000179 0.000000277 6 7 -0.000001301 -0.000000492 -0.000000683 7 7 -0.000001432 -0.000000364 -0.000000857 8 7 -0.000000713 -0.000000308 -0.000000685 9 7 0.000000516 0.000000207 0.000000032 10 7 0.000002555 0.000000826 0.000000485 11 6 -0.000001538 -0.000000556 -0.000000746 12 6 -0.000001440 -0.000000368 -0.000000724 13 6 -0.000000601 -0.000000187 -0.000000640 14 6 -0.000000452 -0.000000147 -0.000000196 15 6 -0.000000793 -0.000000288 0.000000019 16 6 -0.000001012 -0.000000330 0.000000321 17 6 -0.000001292 -0.000000373 0.000000413 18 6 -0.000001264 -0.000000359 0.000000383 19 6 -0.000001102 -0.000000456 -0.000000013 20 6 -0.000000731 -0.000000196 -0.000000192 21 6 -0.000000111 -0.000000023 -0.000000225 22 6 0.000000155 0.000000002 0.000000129 23 6 0.000000721 0.000000229 0.000000266 24 6 0.000000807 0.000000239 0.000000271 25 6 0.000001140 0.000000419 0.000000249 26 6 0.000001456 0.000000474 0.000000394 27 6 0.000001796 0.000000611 0.000000495 28 6 0.000001891 0.000000586 0.000000392 29 6 0.000001611 0.000000523 0.000000259 30 6 0.000001261 0.000000369 0.000000176 31 6 0.000002228 0.000000738 0.000000476 32 1 -0.000001799 -0.000000600 -0.000000908 33 1 -0.000000974 -0.000000331 -0.000000500 34 1 -0.000001053 -0.000000336 0.000000406 35 1 -0.000001465 -0.000000480 0.000000487 36 1 -0.000000084 -0.000000008 -0.000000222 37 1 0.000000840 0.000000264 0.000000412 38 1 0.000001399 0.000000467 0.000000488 39 1 0.000002038 0.000000669 0.000000575 40 1 0.000001648 0.000000538 0.000000192 41 1 0.000001017 0.000000331 0.000000090 42 1 -0.000000536 -0.000000172 -0.000000802 43 1 -0.000000384 -0.000000138 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002555 RMS 0.000000794 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 0.000000031 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= 3.87D-11 DEPred=-1.17D-11 R=-3.31D+00 Trust test=-3.31D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.95382974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44957 0.55043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 -0.00000 0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 -0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 -0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 0.00000 -0.00000 1.82649 R6 2.65765 0.00000 -0.00000 0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 -0.00000 0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00000 0.00000 2.72192 R13 2.53592 -0.00000 -0.00000 0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 -0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 -0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 0.00000 -0.00000 2.92587 R19 2.05570 0.00000 -0.00000 0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 -0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 -0.00000 0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 -0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 -0.00000 0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 -0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 -0.00000 0.00000 2.77894 R36 2.64727 0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 0.00000 2.61844 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 -0.00000 0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64867 0.00000 -0.00000 0.00000 -0.00000 2.64867 R43 2.70164 0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04870 0.00000 -0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 -0.00000 0.00000 1.90737 A3 1.78742 -0.00000 -0.00000 0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 -0.00000 0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 -0.00000 0.00000 1.91617 A6 2.11302 -0.00000 -0.00000 0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 -0.00000 0.00000 2.01033 A10 2.15148 -0.00000 -0.00000 0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 -0.00000 0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 -0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 -0.00000 0.00000 2.21693 A14 2.14113 -0.00000 -0.00000 0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 -0.00000 0.00000 -0.00000 1.95354 A16 1.87895 0.00000 -0.00000 0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 -0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 -0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 -0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 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0.00000 2.10974 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 -0.00000 0.00000 2.08897 A62 2.09925 0.00000 -0.00000 0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 0.00000 2.09497 A64 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 -0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 -0.00000 0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 -0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 -0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 -0.00000 0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 -0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 -0.00000 0.00000 0.00164 D4 3.13744 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0.00000 0.07048 D59 3.13790 -0.00000 -0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 -0.00000 0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 -0.00000 0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 -0.00000 0.00000 -0.00000 -3.13903 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 -0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 -0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 -0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 -0.00000 0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 -0.00000 0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 -0.00000 0.00000 3.06273 D70 -0.04073 -0.00000 -0.00000 0.00000 -0.00000 -0.04073 D71 0.08283 -0.00000 0.00000 -0.00000 0.00000 0.08284 D72 -3.11797 0.00000 0.00001 -0.00000 0.00000 -3.11797 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 -0.00000 0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 -0.00000 0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 -0.00000 0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D79 -3.09275 -0.00000 -0.00004 -0.00000 -0.00004 -3.09279 D80 0.04965 -0.00000 -0.00004 -0.00000 -0.00004 0.04961 D81 0.05914 -0.00000 -0.00004 -0.00000 -0.00004 0.05910 D82 -3.08165 -0.00000 -0.00004 -0.00000 -0.00004 -3.08169 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 -0.00000 0.00000 -0.00000 0.00725 D85 0.00218 0.00000 -0.00000 0.00000 -0.00000 0.00218 D86 -3.13514 -0.00000 -0.00000 0.00000 -0.00000 -3.13515 D87 3.13886 0.00000 -0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 -0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 -0.00000 0.00000 3.13671 D94 -0.00361 0.00000 0.00000 -0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13931 D98 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.206197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200628 5.357082 7.722679 2 9 0 -0.350325 7.417676 1.470745 3 9 0 2.953035 10.149579 4.813954 4 8 0 2.730511 5.925538 5.047784 5 1 0 1.785860 5.732434 4.980417 6 7 0 5.157763 6.088616 1.631130 7 7 0 4.905916 8.150336 2.525105 8 7 0 4.746080 7.199311 3.470549 9 7 0 1.883077 7.727620 8.746274 10 7 0 -0.105861 9.147190 15.942164 11 6 0 5.151229 7.434028 1.443934 12 6 0 4.894558 5.980227 2.920181 13 6 0 4.414733 7.548951 4.827992 14 6 0 2.915053 7.316999 5.135231 15 6 0 2.014598 8.094480 4.123515 16 6 0 1.193860 7.391058 3.236686 17 6 0 0.433603 8.105361 2.323383 18 6 0 0.416636 9.500922 2.307408 19 6 0 1.256356 10.198353 3.160836 20 6 0 2.045560 9.486272 4.024505 21 6 0 2.563428 7.842090 6.471008 22 6 0 2.206543 7.121618 7.593470 23 6 0 1.769020 5.504592 9.340600 24 6 0 1.643029 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069455 6.427817 12.128645 27 6 0 0.715384 6.893326 13.384779 28 6 0 0.558100 8.269105 13.595891 29 6 0 0.758871 9.171605 12.542466 30 6 0 1.112189 8.695745 11.291216 31 6 0 0.191984 8.753358 14.890243 32 1 0 5.338805 7.900879 0.486270 33 1 0 4.803951 5.067562 3.491070 34 1 0 1.168696 6.308312 3.199113 35 1 0 -0.299759 9.996169 1.651399 36 1 0 2.577580 8.920124 6.596196 37 1 0 1.618271 4.621558 9.947180 38 1 0 1.190713 5.359527 11.987089 39 1 0 0.561443 6.197749 14.202224 40 1 0 0.636719 10.236135 12.709722 41 1 0 1.268884 9.385407 10.469549 42 1 0 4.668679 8.597137 4.970095 43 1 0 4.999620 6.932012 5.514443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059751 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440847 4.571781 0.966537 0.000000 6 N 6.810782 5.668435 5.610937 4.194242 4.765954 7 N 6.491196 5.410779 3.612415 4.005749 4.648608 8 N 5.287130 5.479073 3.704568 2.858792 3.632401 9 N 2.601545 7.616920 4.740659 4.200533 4.262851 10 N 9.340490 14.576451 11.584416 11.709464 11.636110 11 C 7.241711 5.501644 4.854205 4.595993 5.169898 12 C 5.541620 5.628137 4.973870 3.035257 3.737644 13 C 4.252736 5.830447 2.983291 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525697 3.617749 2.362372 2.463963 2.523066 16 C 5.027402 2.346010 3.632066 2.790900 2.478325 17 C 6.310928 1.347013 4.090148 4.177293 3.810409 18 C 7.048347 2.372372 3.624479 5.064292 4.818844 19 C 6.718628 3.629048 2.369366 4.898026 4.851359 20 C 5.545336 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802820 2.867426 2.393043 2.697614 22 C 1.769270 6.641761 4.177501 2.861060 2.989122 23 C 1.680987 8.371746 6.593051 4.419268 4.366164 24 C 2.560208 8.510937 6.059647 4.890891 4.877311 25 C 3.989390 9.733954 7.067453 6.350243 6.312806 26 C 4.673176 10.797519 8.420457 7.290404 7.217614 27 C 6.051890 11.973090 9.437654 8.631502 8.551425 28 C 6.758137 12.188902 9.294855 9.125887 9.064683 29 C 6.313447 11.264528 8.093250 8.402058 8.370615 30 C 5.006579 10.010697 6.888924 7.019505 7.004371 31 C 8.181890 13.496706 10.540609 10.550577 10.481940 32 H 8.287621 5.793866 5.429309 5.613607 6.125597 33 H 4.976708 6.014258 5.568016 2.731050 3.430610 34 H 4.736282 2.554480 4.532870 2.450177 1.971185 35 H 8.039496 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197480 3.374687 3.660454 37 H 2.414237 9.140218 7.660980 5.190522 5.092235 38 H 4.382366 10.826092 8.803650 7.130589 7.041783 39 H 6.736331 12.822250 10.463092 9.411839 9.314367 40 H 7.149936 11.628954 8.228971 9.037173 9.019201 41 H 4.963955 9.352661 5.950301 6.595649 6.613776 42 H 4.915887 6.231130 2.319028 3.301511 4.064145 43 H 3.897572 6.723784 3.877104 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929588 6.025710 0.000000 10 N 15.552051 14.357196 13.523193 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516784 12 C 1.320105 2.205808 1.345778 6.787177 14.304052 13 C 3.592297 2.430270 1.440379 4.668420 12.104336 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639158 12.053423 16 C 4.470648 3.855154 3.565071 5.562720 12.891952 17 C 5.183065 4.477085 4.553502 6.595241 13.669222 18 C 5.880431 4.693091 5.039286 6.837694 13.649348 19 C 5.869490 4.232943 4.611762 6.139579 12.896625 20 C 5.192121 3.494933 3.581880 5.041266 12.115040 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732480 5.833798 4.842909 1.341949 8.896676 23 C 8.441599 7.955567 6.796504 2.303928 7.769449 24 C 8.857444 8.011276 6.991070 1.335947 6.853958 25 C 10.280553 9.321499 8.355856 2.435663 5.383672 26 C 11.270632 10.483963 9.437977 3.713744 4.829004 27 C 12.590891 11.707824 10.706638 4.855437 3.506360 28 C 13.002574 11.894533 11.009369 5.056437 2.591693 29 C 12.161921 10.889834 10.103834 4.214262 3.508034 30 C 10.792638 9.567368 8.752560 2.829887 4.828951 31 C 14.407077 13.246940 12.392105 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574541 13.992118 34 H 4.291793 4.220681 3.696652 5.770249 13.117510 35 H 6.712223 5.591915 6.049150 7.761981 14.317273 36 H 6.271097 4.752631 4.175316 2.554845 9.726229 37 H 9.156251 8.851445 7.640337 3.340646 7.706738 38 H 11.113727 10.541370 9.410467 4.073096 5.627621 39 H 13.385457 12.611191 11.562143 5.818471 3.488823 40 H 12.664002 11.238461 10.558005 4.853347 3.490832 41 H 10.203424 8.824261 8.115165 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772334 11.978526 43 H 3.976989 3.229433 2.076833 4.559668 11.819912 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177895 3.769913 2.560183 1.561687 0.000000 16 C 4.344719 3.973133 3.595999 2.563681 1.398169 17 C 4.845629 4.977196 4.736249 3.832180 2.395859 18 C 5.237749 5.729099 5.113542 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825362 5.510701 3.564630 2.565755 3.608863 23 C 8.804510 7.156606 5.616301 4.720523 5.829735 24 C 9.012891 7.592358 5.670558 4.786020 5.750355 25 C 10.377926 9.017943 6.991398 6.156783 7.027248 26 C 11.482003 9.981361 8.108475 7.287299 8.231231 27 C 12.749621 11.305178 9.345246 8.548280 9.428772 28 C 13.017844 11.747963 9.605639 8.834281 9.585291 29 C 12.061899 10.948844 8.689732 7.934471 8.579965 30 C 10.717963 9.578861 7.348142 6.561053 7.249262 31 C 14.392288 13.156248 10.978666 10.229296 10.939766 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495382 3.750665 3.837862 2.795669 2.181849 35 H 6.026681 6.687192 6.189188 5.445186 3.883816 36 H 5.947937 5.246377 2.895133 2.195067 2.666981 37 H 9.627926 7.871388 6.526554 5.665853 6.792152 38 H 11.451959 9.813896 8.151107 7.331644 8.366275 39 H 13.615009 12.087501 10.224960 9.434117 10.358070 40 H 12.455945 11.492479 9.144179 8.431197 8.955903 41 H 10.017095 9.040670 6.715363 5.953414 6.518798 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541184 4.669932 4.969508 4.268215 2.992809 22 C 4.481037 5.646671 6.066903 5.478814 4.284276 23 C 6.414618 7.601886 8.201548 7.777127 6.647640 24 C 6.526750 7.604450 7.972072 7.378924 6.293459 25 C 7.832317 8.819838 9.068341 8.414735 7.409755 26 C 8.944844 9.968030 10.311491 9.730030 8.716881 27 C 10.171551 11.131168 11.384066 10.758479 9.803441 28 C 10.415771 11.274385 11.356374 10.634846 9.762452 29 C 9.484572 10.279705 10.246072 9.450751 8.620339 30 C 8.159922 9.012827 9.046596 8.269322 7.368935 31 C 11.775610 12.585875 12.607024 11.865913 11.047043 32 H 5.000528 5.241928 5.486751 5.394263 5.087047 33 H 4.300709 5.449005 6.348564 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941958 4.849475 4.837428 3.896306 2.686478 37 H 7.271931 8.465377 9.144301 8.791251 7.676334 38 H 8.983133 10.074723 10.556826 10.065848 9.009081 39 H 11.048391 12.031716 12.345791 11.764352 10.798284 40 H 9.906729 10.604598 10.430585 9.569044 8.830635 41 H 7.503156 8.288319 8.207327 7.353797 6.492456 42 H 4.066165 5.018247 5.097705 4.181059 2.926680 43 H 4.459004 5.692814 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165190 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805806 9.843004 10.006237 11.351954 33 H 4.647363 5.272130 6.604454 7.213966 8.658960 34 H 3.873377 4.587915 6.222878 6.566121 7.934745 35 H 6.005542 7.060652 9.142096 8.880159 9.914675 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202790 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872809 5.057083 4.651610 3.403793 40 H 6.954510 6.191979 5.917820 4.623419 3.405013 41 H 4.477276 3.778330 4.072516 2.667565 2.149516 42 H 2.693496 3.888620 6.088774 5.900613 7.096783 43 H 2.770973 3.487060 5.207090 5.385776 6.700965 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487680 13.739094 13.958972 12.959260 11.629400 33 H 9.508126 10.859801 11.418605 10.730033 9.361362 34 H 8.930883 10.212518 10.597667 9.780831 8.437129 35 H 11.152603 12.179094 12.099155 10.973420 9.829077 36 H 6.252521 7.325335 7.314223 6.223268 4.923507 37 H 2.884885 4.218201 5.267035 5.308202 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300916 9.451900 9.560796 8.541511 7.253614 43 H 7.710258 8.960935 9.317979 8.508398 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837308 4.164441 0.000000 34 H 11.983937 5.223562 3.852242 0.000000 35 H 13.306140 6.127086 7.329625 4.260525 0.000000 36 H 8.631923 6.781919 5.425935 4.510730 5.821337 37 H 6.598480 10.682000 7.213101 6.970198 10.069024 38 H 4.576446 12.487352 9.237049 8.839072 11.425692 39 H 2.672267 14.623653 11.576053 11.020409 13.141265 40 H 2.674152 13.303226 11.360612 10.303518 11.100499 41 H 4.593663 10.882736 8.935304 7.895428 8.977385 42 H 10.884601 4.586778 3.829323 4.541473 6.136482 43 H 10.692815 5.131888 2.758351 4.519484 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607796 2.211025 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547826 6.333922 4.960889 4.306018 0.000000 41 H 4.114855 4.805122 4.303109 4.959284 2.478255 42 H 2.668562 7.062690 8.474466 10.385502 8.879461 43 H 3.314975 6.034971 7.673046 9.783358 9.040143 41 42 43 41 H 0.000000 42 H 6.513368 0.000000 43 H 6.670129 1.782829 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): 0.3167420 0.0585090 0.0553885 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 2805.6457436293 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000038 -0.000022 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3463 1165. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3196 995. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000222 0.000000069 0.000000183 2 9 -0.000001527 -0.000000483 0.000000726 3 9 -0.000000604 -0.000000210 -0.000000472 4 8 -0.000000535 -0.000000184 -0.000000013 5 1 -0.000000541 -0.000000168 0.000000276 6 7 -0.000001492 -0.000000492 -0.000000684 7 7 -0.000001229 -0.000000378 -0.000000841 8 7 -0.000000969 -0.000000339 -0.000000678 9 7 0.000000520 0.000000155 0.000000061 10 7 0.000002544 0.000000833 0.000000510 11 6 -0.000001538 -0.000000513 -0.000000826 12 6 -0.000001125 -0.000000389 -0.000000647 13 6 -0.000000584 -0.000000191 -0.000000615 14 6 -0.000000512 -0.000000177 -0.000000156 15 6 -0.000000778 -0.000000226 -0.000000011 16 6 -0.000001043 -0.000000331 0.000000280 17 6 -0.000001298 -0.000000425 0.000000436 18 6 -0.000001296 -0.000000436 0.000000307 19 6 -0.000001028 -0.000000311 0.000000036 20 6 -0.000000777 -0.000000256 -0.000000118 21 6 -0.000000126 -0.000000044 -0.000000118 22 6 0.000000199 0.000000089 0.000000010 23 6 0.000000674 0.000000226 0.000000309 24 6 0.000000789 0.000000267 0.000000215 25 6 0.000001170 0.000000373 0.000000277 26 6 0.000001469 0.000000482 0.000000414 27 6 0.000001824 0.000000607 0.000000472 28 6 0.000001881 0.000000628 0.000000395 29 6 0.000001580 0.000000506 0.000000265 30 6 0.000001227 0.000000406 0.000000206 31 6 0.000002259 0.000000716 0.000000407 32 1 -0.000001806 -0.000000594 -0.000000919 33 1 -0.000000971 -0.000000313 -0.000000515 34 1 -0.000001047 -0.000000340 0.000000397 35 1 -0.000001474 -0.000000464 0.000000468 36 1 -0.000000084 -0.000000038 -0.000000240 37 1 0.000000845 0.000000275 0.000000424 38 1 0.000001425 0.000000466 0.000000478 39 1 0.000002051 0.000000669 0.000000577 40 1 0.000001638 0.000000526 0.000000185 41 1 0.000001004 0.000000327 0.000000084 42 1 -0.000000541 -0.000000181 -0.000000799 43 1 -0.000000396 -0.000000135 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002544 RMS 0.000000792 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 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= -2.86D-11 DEPred=-1.21D-11 R= 2.38D+00 Trust test= 2.38D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.69068899D-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= 8.86365011D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 -0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 -0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 -0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 -0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08145 -0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 -0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 0.00000 0.00000 -0.00000 -0.00000 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00000 -0.00000 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 -0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 0.00000 0.00000 -0.00000 -0.00000 3.10573 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 0.00000 0.00000 -0.00000 -0.00000 -1.31344 D24 2.85453 0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04184 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 -0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17957 -0.00000 0.00000 -0.00000 -0.00000 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00000 -0.00000 1.01785 D45 0.10032 0.00000 0.00000 0.00001 0.00001 0.10033 D46 -3.03404 0.00000 0.00000 0.00000 0.00000 -3.03403 D47 -1.94736 0.00000 0.00000 0.00001 0.00001 -1.94736 D48 1.20147 0.00000 0.00000 0.00000 0.00000 1.20147 D49 2.23810 0.00000 0.00000 0.00001 0.00001 2.23810 D50 -0.89626 0.00000 0.00000 0.00000 0.00000 -0.89626 D51 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10972 D52 -0.02717 0.00000 0.00000 0.00000 0.00000 -0.02717 D53 -0.02177 0.00000 0.00000 -0.00000 -0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 -0.00000 -0.00000 3.06078 D55 0.05296 -0.00000 0.00000 -0.00000 -0.00000 0.05296 D56 -3.12592 -0.00000 0.00000 -0.00000 -0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 0.00000 0.00000 -3.03383 D58 0.07048 -0.00000 0.00000 -0.00000 -0.00000 0.07048 D59 3.13790 -0.00000 0.00000 0.00000 0.00000 3.13790 D60 -0.05413 0.00000 0.00000 0.00000 0.00000 -0.05413 D61 0.05299 0.00000 0.00000 0.00000 0.00000 0.05299 D62 -3.13903 0.00000 0.00000 0.00000 0.00000 -3.13903 D63 -3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06273 -0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00000 -0.00000 0.08284 D72 -3.11797 -0.00000 0.00000 -0.00000 -0.00000 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00000 -0.00000 0.01649 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09279 0.00000 0.00000 0.00003 0.00003 -3.09275 D80 0.04961 0.00000 0.00000 0.00003 0.00003 0.04964 D81 0.05910 0.00000 0.00000 0.00003 0.00003 0.05913 D82 -3.08169 0.00000 0.00000 0.00003 0.00003 -3.08166 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.157810D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200615 5.357083 7.722676 2 9 0 -0.350313 7.417692 1.470726 3 9 0 2.953037 10.149580 4.813956 4 8 0 2.730496 5.925539 5.047782 5 1 0 1.785844 5.732440 4.980414 6 7 0 5.157762 6.088606 1.631138 7 7 0 4.905920 8.150328 2.525112 8 7 0 4.746077 7.199304 3.470555 9 7 0 1.883070 7.727621 8.746274 10 7 0 -0.105848 9.147184 15.942171 11 6 0 5.151235 7.434019 1.443942 12 6 0 4.894552 5.980218 2.920188 13 6 0 4.414726 7.548945 4.827997 14 6 0 2.915044 7.316999 5.135230 15 6 0 2.014597 8.094484 4.123510 16 6 0 1.193862 7.391067 3.236676 17 6 0 0.433613 8.105373 2.323369 18 6 0 0.416651 9.500934 2.307395 19 6 0 1.256369 10.198361 3.160828 20 6 0 2.045565 9.486277 4.024502 21 6 0 2.563418 7.842091 6.471007 22 6 0 2.206533 7.121619 7.593469 23 6 0 1.769011 5.504593 9.340599 24 6 0 1.643024 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068316 26 6 0 1.069493 6.427819 12.128655 27 6 0 0.715426 6.893327 13.384790 28 6 0 0.558106 8.269103 13.595896 29 6 0 0.758839 9.171601 12.542462 30 6 0 1.112153 8.695742 11.291210 31 6 0 0.191994 8.753354 14.890249 32 1 0 5.338816 7.900868 0.486278 33 1 0 4.803939 5.067554 3.491076 34 1 0 1.168695 6.308320 3.199102 35 1 0 -0.299738 9.996184 1.651382 36 1 0 2.577571 8.920125 6.596196 37 1 0 1.618260 4.621560 9.947178 38 1 0 1.190782 5.359531 11.987105 39 1 0 0.561516 6.197751 14.202242 40 1 0 0.636659 10.236129 12.709712 41 1 0 1.268819 9.385403 10.469537 42 1 0 4.668676 8.597130 4.970101 43 1 0 4.999608 6.932003 5.514450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059761 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785493 4.951084 4.236357 0.000000 5 H 2.798737 4.440850 4.571780 0.966537 0.000000 6 N 6.810777 5.668429 5.610940 4.194242 4.765956 7 N 6.491192 5.410773 3.612419 4.005749 4.648609 8 N 5.287125 5.479069 3.704572 2.858792 3.632402 9 N 2.601546 7.616932 4.740658 4.200532 4.262851 10 N 9.340489 14.576475 11.584418 11.709464 11.636111 11 C 7.241707 5.501637 4.854209 4.595993 5.169900 12 C 5.541615 5.628133 4.973874 3.035258 3.737646 13 C 4.252731 5.830445 2.983293 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525701 3.617749 2.362372 2.463963 2.523067 16 C 5.027409 2.346010 3.632066 2.790900 2.478328 17 C 6.310936 1.347013 4.090148 4.177293 3.810411 18 C 7.048355 2.372372 3.624479 5.064292 4.818846 19 C 6.718633 3.629048 2.369366 4.898025 4.851360 20 C 5.545339 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802823 2.867425 2.393043 2.697613 22 C 1.769270 6.641769 4.177500 2.861060 2.989122 23 C 1.680986 8.371761 6.593051 4.419267 4.366166 24 C 2.560208 8.510952 6.059647 4.890890 4.877312 25 C 3.989390 9.733972 7.067453 6.350242 6.312807 26 C 4.673175 10.797553 8.420455 7.290403 7.217621 27 C 6.051890 11.973123 9.437652 8.631502 8.551432 28 C 6.758136 12.188924 9.294856 9.125887 9.064685 29 C 6.313446 11.264535 8.093253 8.402058 8.370611 30 C 5.006579 10.010700 6.888927 7.019505 7.004367 31 C 8.181890 13.496729 10.540611 10.550577 10.481942 32 H 8.287617 5.793857 5.429313 5.613606 6.125598 33 H 4.976702 6.014256 5.568019 2.731051 3.430612 34 H 4.736289 2.554481 4.532870 2.450176 1.971189 35 H 8.039505 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197478 3.374687 3.660453 37 H 2.414237 9.140234 7.660980 5.190522 5.092238 38 H 4.382365 10.826136 8.803645 7.130588 7.041795 39 H 6.736330 12.822293 10.463089 9.411839 9.314376 40 H 7.149935 11.628951 8.228976 9.037173 9.019195 41 H 4.963955 9.352650 5.950306 6.595648 6.613767 42 H 4.915882 6.231127 2.319030 3.301511 4.064145 43 H 3.897563 6.723783 3.877106 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929586 6.025707 0.000000 10 N 15.552047 14.357194 13.523188 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005695 15.516781 12 C 1.320104 2.205808 1.345778 6.787174 14.304046 13 C 3.592297 2.430270 1.440379 4.668416 12.104331 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484969 3.304201 2.947657 4.639164 12.053432 16 C 4.470644 3.855149 3.565068 5.562729 12.891966 17 C 5.183061 4.477081 4.553498 6.595251 13.669241 18 C 5.880428 4.693088 5.039283 6.837704 13.649369 19 C 5.869489 4.232942 4.611761 6.139586 12.896640 20 C 5.192122 3.494934 3.581881 5.041271 12.115048 21 C 5.764517 4.599176 3.765619 2.377565 9.926288 22 C 6.732478 5.833796 4.842906 1.341949 8.896676 23 C 8.441593 7.955563 6.796498 2.303928 7.769448 24 C 8.857440 8.011272 6.991065 1.335947 6.853958 25 C 10.280548 9.321495 8.355851 2.435663 5.383671 26 C 11.270620 10.483952 9.437964 3.713744 4.829004 27 C 12.590880 11.707814 10.706626 4.855437 3.506360 28 C 13.002570 11.894530 11.009364 5.056437 2.591693 29 C 12.161923 10.889839 10.103837 4.214263 3.508034 30 C 10.792641 9.567373 8.752564 2.829889 4.828951 31 C 14.407073 13.246938 12.392100 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955430 16.434180 33 H 2.151071 3.232179 2.132633 6.574537 13.992110 34 H 4.291787 4.220676 3.696647 5.770257 13.117523 35 H 6.712219 5.591911 6.049147 7.761993 14.317299 36 H 6.271098 4.752633 4.175317 2.554846 9.726230 37 H 9.156245 8.851440 7.640331 3.340646 7.706735 38 H 11.113709 10.541353 9.410447 4.073094 5.627621 39 H 13.385442 12.611177 11.562127 5.818470 3.488823 40 H 12.664008 11.238471 10.558013 4.853348 3.490832 41 H 10.203432 8.824273 8.115177 2.468841 5.647671 42 H 4.204827 2.496776 2.051474 4.772330 11.978521 43 H 3.976989 3.229433 2.076833 4.559661 11.819902 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560183 1.561687 0.000000 16 C 4.344714 3.973131 3.595997 2.563681 1.398169 17 C 4.845623 4.977194 4.736247 3.832179 2.395859 18 C 5.237745 5.729097 5.113541 4.359839 2.798180 19 C 5.075359 5.575573 4.446805 3.866744 2.434741 20 C 4.529485 4.650665 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825360 5.510699 3.564626 2.565755 3.608867 23 C 8.804505 7.156599 5.616295 4.720523 5.829740 24 C 9.012887 7.592353 5.670552 4.786020 5.750361 25 C 10.377922 9.017937 6.991392 6.156783 7.027254 26 C 11.481992 9.981348 8.108460 7.287297 8.231242 27 C 12.749612 11.305166 9.345233 8.548278 9.428782 28 C 13.017841 11.747957 9.605634 8.834281 9.585298 29 C 12.061902 10.948845 8.689735 7.934472 8.579969 30 C 10.717967 9.578864 7.348147 6.561054 7.249265 31 C 14.392286 13.156242 10.978661 10.229297 10.939774 32 H 1.081783 3.132121 4.452899 5.275256 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164458 34 H 4.495376 3.750661 3.837860 2.795668 2.181848 35 H 6.026676 6.687189 6.189187 5.445186 3.883816 36 H 5.947938 5.246378 2.895134 2.195067 2.666982 37 H 9.627921 7.871381 6.526548 5.665853 6.792158 38 H 11.451942 9.813876 8.151085 7.331640 8.366288 39 H 13.614996 12.087484 10.224942 9.434115 10.358083 40 H 12.455954 11.492485 9.144188 8.431200 8.955904 41 H 10.017106 9.040680 6.715376 5.953417 6.518796 42 H 3.744261 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541187 4.669935 4.969511 4.268217 2.992810 22 C 4.481043 5.646678 6.066910 5.478819 4.284279 23 C 6.414628 7.601899 8.201560 7.777135 6.647645 24 C 6.526761 7.604463 7.972085 7.378933 6.293464 25 C 7.832329 8.819854 9.068357 8.414746 7.409761 26 C 8.944865 9.968058 10.311518 9.730048 8.716891 27 C 10.171572 11.131196 11.384093 10.758498 9.803451 28 C 10.415784 11.274403 11.356393 10.634860 9.762460 29 C 9.484577 10.279712 10.246080 9.450758 8.620344 30 C 8.159925 9.012831 9.046601 8.269327 7.368938 31 C 11.775624 12.585894 12.607044 11.865928 11.047052 32 H 5.000523 5.241921 5.486746 5.394262 5.087047 33 H 4.300708 5.449003 6.348563 6.246559 5.236247 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837430 3.896308 2.686479 37 H 7.271941 8.465389 9.144313 8.791259 7.676338 38 H 8.983159 10.074758 10.556860 10.065870 9.009092 39 H 11.048416 12.031750 12.345825 11.764375 10.798296 40 H 9.906728 10.604597 10.430586 9.569046 8.830638 41 H 7.503150 8.288311 8.207320 7.353793 6.492456 42 H 4.066164 5.018245 5.097704 4.181059 2.926680 43 H 4.459002 5.692812 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020046 4.726747 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165191 3.797338 2.477014 1.401699 31 C 8.794184 7.743638 6.621182 5.691925 4.221625 32 H 6.597217 7.805804 9.842999 10.006234 11.351951 33 H 4.647362 5.272127 6.604446 7.213959 8.658953 34 H 3.873380 4.587921 6.222889 6.566131 7.934757 35 H 6.005545 7.060660 9.142110 8.880174 9.914694 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943585 38 H 6.202787 4.841564 2.712819 2.746666 2.167436 39 H 8.153739 6.872809 5.057083 4.651609 3.403793 40 H 6.954513 6.191980 5.917818 4.623419 3.405013 41 H 4.477280 3.778332 4.072515 2.667565 2.149516 42 H 2.693495 3.888617 6.088768 5.900607 7.096777 43 H 2.770972 3.487054 5.207079 5.385766 6.700954 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487671 13.739086 13.958970 12.959264 11.629404 33 H 9.508111 10.859787 11.418598 10.730034 9.361363 34 H 8.930904 10.212538 10.597679 9.780835 8.437132 35 H 11.152636 12.179128 12.099179 10.973429 9.829083 36 H 6.252519 7.325334 7.314224 6.223272 4.923511 37 H 2.884884 4.218200 5.267033 5.308199 4.319899 38 H 1.084429 2.128853 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300899 9.451885 9.560791 8.541516 7.253620 43 H 7.710235 8.960914 9.317969 8.508400 7.182899 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837301 4.164441 0.000000 34 H 11.983950 5.223555 3.852239 0.000000 35 H 13.306165 6.127079 7.329624 4.260525 0.000000 36 H 8.631924 6.781920 5.425936 4.510731 5.821340 37 H 6.598478 10.681996 7.213094 6.970209 10.069039 38 H 4.576446 12.487337 9.237027 8.839100 11.425733 39 H 2.672267 14.623641 11.576035 11.020435 13.141307 40 H 2.674152 13.303234 11.360617 10.303516 11.100499 41 H 4.593663 10.882746 8.935312 7.895422 8.977376 42 H 10.884596 4.586778 3.829323 4.541470 6.136480 43 H 10.692805 5.131888 2.758350 4.519481 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607792 2.211027 0.000000 39 H 8.326328 4.659040 2.450596 0.000000 40 H 6.547831 6.333918 4.960889 4.306018 0.000000 41 H 4.114862 4.805119 4.303109 4.959284 2.478255 42 H 2.668563 7.062683 8.474440 10.385481 8.879474 43 H 3.314976 6.034960 7.673010 9.783329 9.040153 41 42 43 41 H 0.000000 42 H 6.513386 0.000000 43 H 6.670146 1.782829 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): 0.3167424 0.0585090 0.0553885 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 2805.6456038056 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2901 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1711 224. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000212 0.000000073 0.000000194 2 9 -0.000001527 -0.000000485 0.000000723 3 9 -0.000000583 -0.000000196 -0.000000445 4 8 -0.000000516 -0.000000160 -0.000000009 5 1 -0.000000564 -0.000000182 0.000000276 6 7 -0.000001416 -0.000000481 -0.000000714 7 7 -0.000001310 -0.000000409 -0.000000831 8 7 -0.000000870 -0.000000310 -0.000000677 9 7 0.000000517 0.000000190 0.000000050 10 7 0.000002550 0.000000826 0.000000487 11 6 -0.000001535 -0.000000534 -0.000000802 12 6 -0.000001250 -0.000000355 -0.000000656 13 6 -0.000000594 -0.000000198 -0.000000639 14 6 -0.000000473 -0.000000143 -0.000000211 15 6 -0.000000790 -0.000000292 0.000000010 16 6 -0.000001019 -0.000000331 0.000000311 17 6 -0.000001282 -0.000000381 0.000000428 18 6 -0.000001273 -0.000000382 0.000000351 19 6 -0.000001087 -0.000000390 -0.000000013 20 6 -0.000000786 -0.000000239 -0.000000167 21 6 -0.000000114 -0.000000033 -0.000000182 22 6 0.000000170 0.000000021 0.000000092 23 6 0.000000695 0.000000221 0.000000276 24 6 0.000000792 0.000000245 0.000000234 25 6 0.000001161 0.000000401 0.000000263 26 6 0.000001460 0.000000472 0.000000408 27 6 0.000001805 0.000000598 0.000000483 28 6 0.000001885 0.000000598 0.000000398 29 6 0.000001601 0.000000523 0.000000251 30 6 0.000001251 0.000000392 0.000000180 31 6 0.000002239 0.000000739 0.000000469 32 1 -0.000001803 -0.000000597 -0.000000917 33 1 -0.000000971 -0.000000328 -0.000000505 34 1 -0.000001051 -0.000000329 0.000000400 35 1 -0.000001465 -0.000000478 0.000000485 36 1 -0.000000084 -0.000000016 -0.000000231 37 1 0.000000844 0.000000273 0.000000420 38 1 0.000001409 0.000000463 0.000000479 39 1 0.000002041 0.000000668 0.000000573 40 1 0.000001645 0.000000539 0.000000190 41 1 0.000001013 0.000000327 0.000000091 42 1 -0.000000540 -0.000000182 -0.000000797 43 1 -0.000000389 -0.000000137 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002550 RMS 0.000000792 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 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= 2.59D-11 DEPred=-2.16D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-4.98523039D-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= 8.86365008D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 -0.00000 -0.00000 1.84575 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 -0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 -0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86444 0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00000 0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17957 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10033 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0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09275 -0.00000 0.00000 -0.00005 -0.00005 -3.09281 D80 0.04964 -0.00000 0.00000 -0.00005 -0.00005 0.04959 D81 0.05913 -0.00000 0.00000 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0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.607967D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200637 5.357081 7.722680 2 9 0 -0.350332 7.417667 1.470757 3 9 0 2.953033 10.149579 4.813952 4 8 0 2.730521 5.925537 5.047785 5 1 0 1.785870 5.732431 4.980419 6 7 0 5.157764 6.088621 1.631126 7 7 0 4.905913 8.150341 2.525101 8 7 0 4.746082 7.199316 3.470545 9 7 0 1.883081 7.727619 8.746275 10 7 0 -0.105869 9.147193 15.942159 11 6 0 5.151227 7.434033 1.443930 12 6 0 4.894560 5.980231 2.920177 13 6 0 4.414737 7.548956 4.827989 14 6 0 2.915059 7.316999 5.135231 15 6 0 2.014599 8.094477 4.123518 16 6 0 1.193859 7.391053 3.236693 17 6 0 0.433597 8.105354 2.323391 18 6 0 0.416627 9.500915 2.307416 19 6 0 1.256349 10.198348 3.160840 20 6 0 2.045558 9.486270 4.024507 21 6 0 2.563434 7.842089 6.471009 22 6 0 2.206549 7.121617 7.593471 23 6 0 1.769026 5.504591 9.340601 24 6 0 1.643032 6.851166 9.725541 25 6 0 1.270526 7.320971 11.068314 26 6 0 1.069432 6.427816 12.128639 27 6 0 0.715359 6.893326 13.384772 28 6 0 0.558096 8.269107 13.595889 29 6 0 0.758890 9.171608 12.542469 30 6 0 1.112210 8.695747 11.291219 31 6 0 0.191978 8.753361 14.890239 32 1 0 5.338800 7.900883 0.486265 33 1 0 4.803956 5.067567 3.491066 34 1 0 1.168697 6.308307 3.199120 35 1 0 -0.299772 9.996160 1.651410 36 1 0 2.577585 8.920123 6.596197 37 1 0 1.618279 4.621557 9.947180 38 1 0 1.190673 5.359524 11.987079 39 1 0 0.561400 6.197748 14.202212 40 1 0 0.636754 10.236139 12.709727 41 1 0 1.268923 9.385409 10.469556 42 1 0 4.668680 8.597142 4.970091 43 1 0 4.999628 6.932018 5.514439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059745 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785494 4.951085 4.236357 0.000000 5 H 2.798734 4.440846 4.571781 0.966537 0.000000 6 N 6.810784 5.668439 5.610935 4.194242 4.765953 7 N 6.491198 5.410782 3.612413 4.005749 4.648607 8 N 5.287133 5.479076 3.704567 2.858791 3.632400 9 N 2.601545 7.616913 4.740659 4.200533 4.262850 10 N 9.340490 14.576437 11.584415 11.709464 11.636108 11 C 7.241713 5.501649 4.854203 4.595993 5.169897 12 C 5.541622 5.628138 4.973869 3.035256 3.737641 13 C 4.252739 5.830448 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525695 3.617749 2.362372 2.463963 2.523065 16 C 5.027397 2.346010 3.632066 2.790900 2.478324 17 C 6.310923 1.347013 4.090148 4.177293 3.810407 18 C 7.048343 2.372372 3.624479 5.064292 4.818843 19 C 6.718625 3.629048 2.369366 4.898026 4.851358 20 C 5.545334 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802818 2.867426 2.393043 2.697614 22 C 1.769270 6.641756 4.177501 2.861060 2.989122 23 C 1.680987 8.371737 6.593052 4.419268 4.366163 24 C 2.560208 8.510927 6.059648 4.890891 4.877310 25 C 3.989391 9.733942 7.067454 6.350243 6.312804 26 C 4.673176 10.797499 8.420458 7.290404 7.217610 27 C 6.051891 11.973069 9.437654 8.631502 8.551421 28 C 6.758137 12.188889 9.294854 9.125887 9.064682 29 C 6.313447 11.264523 8.093248 8.402058 8.370616 30 C 5.006579 10.010694 6.888922 7.019505 7.004374 31 C 8.181891 13.496692 10.540608 10.550577 10.481939 32 H 8.287623 5.793872 5.429308 5.613607 6.125596 33 H 4.976710 6.014258 5.568014 2.731048 3.430606 34 H 4.736277 2.554480 4.532870 2.450177 1.971183 35 H 8.039491 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090994 2.197481 3.374687 3.660455 37 H 2.414237 9.140209 7.660981 5.190522 5.092233 38 H 4.382367 10.826065 8.803653 7.130589 7.041776 39 H 6.736332 12.822224 10.463093 9.411839 9.314361 40 H 7.149936 11.628955 8.228968 9.037173 9.019205 41 H 4.963955 9.352667 5.950298 6.595649 6.613782 42 H 4.915891 6.231130 2.319026 3.301511 4.064145 43 H 3.897577 6.723786 3.877103 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002200 6.929590 6.025712 0.000000 10 N 15.552053 14.357198 13.523196 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516786 12 C 1.320105 2.205808 1.345778 6.787178 14.304054 13 C 3.592297 2.430270 1.440379 4.668422 12.104340 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484970 3.304203 2.947658 4.639155 12.053418 16 C 4.470651 3.855156 3.565073 5.562715 12.891943 17 C 5.183068 4.477088 4.553503 6.595234 13.669210 18 C 5.880434 4.693094 5.039287 6.837687 13.649335 19 C 5.869491 4.232944 4.611762 6.139574 12.896615 20 C 5.192121 3.494933 3.581880 5.041264 12.115034 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732481 5.833799 4.842910 1.341949 8.896676 23 C 8.441601 7.955570 6.796507 2.303928 7.769450 24 C 8.857447 8.011279 6.991073 1.335947 6.853958 25 C 10.280555 9.321501 8.355859 2.435663 5.383672 26 C 11.270638 10.483970 9.437985 3.713745 4.829004 27 C 12.590897 11.707830 10.706645 4.855438 3.506360 28 C 13.002577 11.894535 11.009372 5.056437 2.591693 29 C 12.161920 10.889832 10.103833 4.214261 3.508034 30 C 10.792637 9.567366 8.752558 2.829886 4.828951 31 C 14.407080 13.246942 12.392108 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574542 13.992121 34 H 4.291797 4.220684 3.696654 5.770244 13.117501 35 H 6.712226 5.591918 6.049152 7.761973 14.317257 36 H 6.271097 4.752631 4.175315 2.554845 9.726227 37 H 9.156254 8.851447 7.640340 3.340646 7.706740 38 H 11.113737 10.541381 9.410480 4.073097 5.627620 39 H 13.385465 12.611199 11.562153 5.818471 3.488823 40 H 12.663998 11.238456 10.558000 4.853346 3.490832 41 H 10.203418 8.824254 8.115158 2.468838 5.647671 42 H 4.204827 2.496775 2.051474 4.772337 11.978530 43 H 3.976989 3.229433 2.076833 4.559672 11.819918 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344722 3.973134 3.596000 2.563682 1.398170 17 C 4.845632 4.977197 4.736250 3.832180 2.395859 18 C 5.237752 5.729099 5.113543 4.359839 2.798179 19 C 5.075361 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423971 22 C 6.825363 5.510702 3.564632 2.565755 3.608861 23 C 8.804513 7.156608 5.616305 4.720524 5.829732 24 C 9.012893 7.592361 5.670562 4.786021 5.750352 25 C 10.377928 9.017946 6.991402 6.156783 7.027244 26 C 11.482009 9.981368 8.108484 7.287300 8.231225 27 C 12.749627 11.305185 9.345255 8.548280 9.428765 28 C 13.017846 11.747966 9.605642 8.834280 9.585286 29 C 12.061897 10.948842 8.689731 7.934469 8.579962 30 C 10.717961 9.578859 7.348140 6.561051 7.249260 31 C 14.392290 13.156250 10.978669 10.229296 10.939761 32 H 1.081783 3.132121 4.452899 5.275256 4.931268 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495386 3.750667 3.837864 2.795669 2.181849 35 H 6.026685 6.687192 6.189189 5.445186 3.883816 36 H 5.947937 5.246376 2.895132 2.195067 2.666981 37 H 9.627929 7.871391 6.526558 5.665853 6.792149 38 H 11.451968 9.813908 8.151121 7.331646 8.366267 39 H 13.615017 12.087511 10.224971 9.434118 10.358062 40 H 12.455941 11.492474 9.144174 8.431195 8.955901 41 H 10.017090 9.040664 6.715355 5.953412 6.518799 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541183 4.669930 4.969506 4.268213 2.992808 22 C 4.481033 5.646666 6.066899 5.478811 4.284274 23 C 6.414612 7.601879 8.201541 7.777122 6.647638 24 C 6.526744 7.604442 7.972065 7.378919 6.293456 25 C 7.832310 8.819829 9.068331 8.414728 7.409751 26 C 8.944832 9.968014 10.311475 9.730019 8.716875 27 C 10.171539 11.131152 11.384049 10.758467 9.803435 28 C 10.415763 11.274374 11.356363 10.634837 9.762447 29 C 9.484569 10.279701 10.246067 9.450747 8.620336 30 C 8.159919 9.012825 9.046593 8.269320 7.368933 31 C 11.775602 12.585864 12.607012 11.865904 11.047038 32 H 5.000532 5.241933 5.486755 5.394266 5.087047 33 H 4.300709 5.449004 6.348564 6.246557 5.236244 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849474 4.837427 3.896306 2.686478 37 H 7.271924 8.465369 9.144293 8.791246 7.676331 38 H 8.983117 10.074702 10.556806 10.065835 9.009074 39 H 11.048376 12.031695 12.345771 11.764338 10.798277 40 H 9.906728 10.604598 10.430584 9.569043 8.830633 41 H 7.503160 8.288324 8.207331 7.353799 6.492457 42 H 4.066166 5.018247 5.097706 4.181059 2.926679 43 H 4.459005 5.692815 6.155333 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105801 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805807 9.843006 10.006239 11.351956 33 H 4.647362 5.272131 6.604456 7.213968 8.658963 34 H 3.873376 4.587911 6.222872 6.566114 7.934738 35 H 6.005540 7.060647 9.142087 8.880150 9.914663 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202793 4.841567 2.712819 2.746668 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954508 6.191978 5.917820 4.623419 3.405013 41 H 4.477273 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888623 6.088779 5.900617 7.096787 43 H 2.770974 3.487063 5.207097 5.385782 6.700971 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487686 13.739099 13.958974 12.959258 11.629398 33 H 9.508134 10.859808 11.418608 10.730032 9.361360 34 H 8.930870 10.212505 10.597658 9.780828 8.437128 35 H 11.152583 12.179074 12.099141 10.973414 9.829073 36 H 6.252522 7.325335 7.314222 6.223266 4.923505 37 H 2.884886 4.218203 5.267037 5.308204 4.319904 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300926 9.451910 9.560800 8.541509 7.253611 43 H 7.710273 8.960948 9.317985 8.508397 7.182893 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837311 4.164441 0.000000 34 H 11.983928 5.223566 3.852243 0.000000 35 H 13.306125 6.127091 7.329625 4.260524 0.000000 36 H 8.631922 6.781919 5.425934 4.510729 5.821336 37 H 6.598482 10.682002 7.213104 6.970191 10.069015 38 H 4.576446 12.487362 9.237061 8.839055 11.425667 39 H 2.672267 14.623660 11.576063 11.020393 13.141240 40 H 2.674152 13.303221 11.360608 10.303518 11.100498 41 H 4.593663 10.882730 8.935298 7.895432 8.977389 42 H 10.884605 4.586778 3.829323 4.541474 6.136482 43 H 10.692821 5.131887 2.758352 4.519486 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607799 2.211025 0.000000 39 H 8.326332 4.659042 2.450595 0.000000 40 H 6.547822 6.333924 4.960889 4.306018 0.000000 41 H 4.114851 4.805124 4.303109 4.959284 2.478255 42 H 2.668561 7.062694 8.474482 10.385515 8.879455 43 H 3.314975 6.034977 7.673067 9.783375 9.040136 41 42 43 41 H 0.000000 42 H 6.513358 0.000000 43 H 6.670118 1.782829 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): 0.3167417 0.0585090 0.0553885 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 2805.6458524228 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1974 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 113. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2521 1379. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000235 0.000000077 0.000000207 2 9 -0.000001538 -0.000000490 0.000000723 3 9 -0.000000562 -0.000000178 -0.000000462 4 8 -0.000000549 -0.000000183 -0.000000001 5 1 -0.000000533 -0.000000168 0.000000273 6 7 -0.000001619 -0.000000487 -0.000000704 7 7 -0.000001095 -0.000000417 -0.000000808 8 7 -0.000001140 -0.000000334 -0.000000700 9 7 0.000000518 0.000000134 0.000000087 10 7 0.000002540 0.000000831 0.000000502 11 6 -0.000001540 -0.000000478 -0.000000873 12 6 -0.000000915 -0.000000392 -0.000000566 13 6 -0.000000578 -0.000000200 -0.000000622 14 6 -0.000000536 -0.000000174 -0.000000170 15 6 -0.000000767 -0.000000230 -0.000000017 16 6 -0.000001053 -0.000000334 0.000000266 17 6 -0.000001294 -0.000000443 0.000000456 18 6 -0.000001306 -0.000000459 0.000000268 19 6 -0.000001006 -0.000000241 0.000000040 20 6 -0.000000843 -0.000000306 -0.000000092 21 6 -0.000000134 -0.000000055 -0.000000072 22 6 0.000000216 0.000000113 -0.000000043 23 6 0.000000648 0.000000220 0.000000327 24 6 0.000000781 0.000000276 0.000000177 25 6 0.000001184 0.000000355 0.000000296 26 6 0.000001469 0.000000486 0.000000420 27 6 0.000001835 0.000000573 0.000000449 28 6 0.000001879 0.000000631 0.000000379 29 6 0.000001579 0.000000517 0.000000238 30 6 0.000001221 0.000000417 0.000000209 31 6 0.000002258 0.000000734 0.000000447 32 1 -0.000001810 -0.000000591 -0.000000928 33 1 -0.000000967 -0.000000311 -0.000000523 34 1 -0.000001043 -0.000000335 0.000000391 35 1 -0.000001476 -0.000000461 0.000000464 36 1 -0.000000083 -0.000000046 -0.000000247 37 1 0.000000846 0.000000288 0.000000430 38 1 0.000001435 0.000000466 0.000000470 39 1 0.000002051 0.000000668 0.000000582 40 1 0.000001636 0.000000530 0.000000189 41 1 0.000001001 0.000000325 0.000000088 42 1 -0.000000546 -0.000000191 -0.000000794 43 1 -0.000000401 -0.000000136 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002540 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000020 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= -9.09D-12 DEPred=-5.61D-12 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-8.02794205D-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= 8.86365013D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00000 -0.00000 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 -0.00000 -0.00000 3.10572 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 -0.00000 -0.00000 -1.31345 D24 2.85453 -0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17957 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00000 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0.00006 0.00006 0.05913 D82 -3.08171 0.00000 0.00000 0.00005 0.00005 -3.08165 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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=-6.509280D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200613 5.357083 7.722676 2 9 0 -0.350311 7.417693 1.470724 3 9 0 2.953037 10.149580 4.813957 4 8 0 2.730494 5.925539 5.047782 5 1 0 1.785842 5.732440 4.980414 6 7 0 5.157762 6.088606 1.631139 7 7 0 4.905920 8.150327 2.525113 8 7 0 4.746077 7.199303 3.470556 9 7 0 1.883070 7.727621 8.746274 10 7 0 -0.105847 9.147184 15.942172 11 6 0 5.151235 7.434019 1.443943 12 6 0 4.894553 5.980218 2.920188 13 6 0 4.414726 7.548944 4.827997 14 6 0 2.915043 7.316999 5.135230 15 6 0 2.014597 8.094485 4.123510 16 6 0 1.193862 7.391067 3.236675 17 6 0 0.433614 8.105374 2.323367 18 6 0 0.416653 9.500935 2.307393 19 6 0 1.256370 10.198362 3.160827 20 6 0 2.045565 9.486277 4.024502 21 6 0 2.563417 7.842091 6.471007 22 6 0 2.206532 7.121619 7.593469 23 6 0 1.769010 5.504593 9.340599 24 6 0 1.643023 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068317 26 6 0 1.069497 6.427819 12.128656 27 6 0 0.715430 6.893327 13.384791 28 6 0 0.558107 8.269103 13.595896 29 6 0 0.758836 9.171601 12.542462 30 6 0 1.112150 8.695742 11.291210 31 6 0 0.191995 8.753354 14.890250 32 1 0 5.338816 7.900868 0.486279 33 1 0 4.803939 5.067554 3.491076 34 1 0 1.168695 6.308321 3.199101 35 1 0 -0.299736 9.996185 1.651380 36 1 0 2.577570 8.920125 6.596195 37 1 0 1.618258 4.621560 9.947179 38 1 0 1.190788 5.359531 11.987106 39 1 0 0.561522 6.197751 14.202244 40 1 0 0.636654 10.236128 12.709711 41 1 0 1.268814 9.385403 10.469536 42 1 0 4.668676 8.597128 4.970102 43 1 0 4.999607 6.932001 5.514451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059762 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798737 4.440850 4.571780 0.966537 0.000000 6 N 6.810777 5.668428 5.610940 4.194243 4.765957 7 N 6.491192 5.410773 3.612419 4.005749 4.648610 8 N 5.287125 5.479069 3.704572 2.858792 3.632403 9 N 2.601546 7.616934 4.740658 4.200532 4.262852 10 N 9.340489 14.576478 11.584418 11.709464 11.636112 11 C 7.241707 5.501636 4.854209 4.595993 5.169900 12 C 5.541615 5.628133 4.973874 3.035259 3.737647 13 C 4.252730 5.830445 2.983293 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525701 3.617749 2.362372 2.463963 2.523067 16 C 5.027410 2.346010 3.632067 2.790899 2.478328 17 C 6.310937 1.347013 4.090148 4.177293 3.810411 18 C 7.048356 2.372372 3.624479 5.064292 4.818846 19 C 6.718634 3.629049 2.369366 4.898025 4.851360 20 C 5.545339 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802823 2.867425 2.393043 2.697613 22 C 1.769270 6.641770 4.177500 2.861060 2.989122 23 C 1.680986 8.371762 6.593050 4.419267 4.366167 24 C 2.560208 8.510954 6.059646 4.890890 4.877313 25 C 3.989390 9.733974 7.067453 6.350242 6.312808 26 C 4.673175 10.797556 8.420455 7.290403 7.217622 27 C 6.051889 11.973127 9.437652 8.631502 8.551433 28 C 6.758136 12.188926 9.294856 9.125887 9.064685 29 C 6.313446 11.264536 8.093253 8.402058 8.370611 30 C 5.006579 10.010701 6.888927 7.019505 7.004367 31 C 8.181889 13.496731 10.540611 10.550577 10.481942 32 H 8.287617 5.793855 5.429313 5.613607 6.125598 33 H 4.976703 6.014256 5.568019 2.731052 3.430614 34 H 4.736290 2.554481 4.532870 2.450176 1.971189 35 H 8.039506 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197478 3.374687 3.660453 37 H 2.414237 9.140236 7.660979 5.190522 5.092238 38 H 4.382364 10.826140 8.803645 7.130588 7.041796 39 H 6.736330 12.822297 10.463089 9.411839 9.314377 40 H 7.149935 11.628951 8.228977 9.037173 9.019195 41 H 4.963955 9.352650 5.950306 6.595648 6.613767 42 H 4.915882 6.231128 2.319031 3.301511 4.064145 43 H 3.897563 6.723782 3.877106 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929586 6.025707 0.000000 10 N 15.552046 14.357194 13.523188 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005695 15.516781 12 C 1.320104 2.205808 1.345778 6.787174 14.304046 13 C 3.592297 2.430270 1.440379 4.668415 12.104331 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484969 3.304201 2.947657 4.639164 12.053432 16 C 4.470644 3.855149 3.565067 5.562730 12.891968 17 C 5.183060 4.477080 4.553498 6.595252 13.669244 18 C 5.880428 4.693087 5.039283 6.837705 13.649371 19 C 5.869489 4.232942 4.611761 6.139587 12.896642 20 C 5.192121 3.494934 3.581881 5.041271 12.115049 21 C 5.764517 4.599175 3.765619 2.377565 9.926288 22 C 6.732478 5.833796 4.842906 1.341949 8.896676 23 C 8.441593 7.955562 6.796498 2.303928 7.769448 24 C 8.857440 8.011272 6.991064 1.335947 6.853958 25 C 10.280548 9.321495 8.355850 2.435663 5.383671 26 C 11.270619 10.483951 9.437962 3.713744 4.829004 27 C 12.590879 11.707813 10.706625 4.855437 3.506360 28 C 13.002569 11.894530 11.009363 5.056437 2.591693 29 C 12.161923 10.889839 10.103837 4.214263 3.508034 30 C 10.792641 9.567373 8.752564 2.829889 4.828951 31 C 14.407073 13.246937 12.392100 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955430 16.434180 33 H 2.151071 3.232179 2.132633 6.574538 13.992111 34 H 4.291787 4.220675 3.696647 5.770258 13.117525 35 H 6.712217 5.591910 6.049147 7.761994 14.317302 36 H 6.271098 4.752632 4.175317 2.554846 9.726230 37 H 9.156245 8.851440 7.640331 3.340645 7.706735 38 H 11.113708 10.541351 9.410445 4.073094 5.627621 39 H 13.385441 12.611175 11.562125 5.818470 3.488823 40 H 12.664009 11.238472 10.558014 4.853348 3.490832 41 H 10.203433 8.824274 8.115178 2.468842 5.647671 42 H 4.204827 2.496776 2.051474 4.772329 11.978520 43 H 3.976989 3.229433 2.076833 4.559660 11.819901 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769914 2.560183 1.561687 0.000000 16 C 4.344713 3.973131 3.595997 2.563681 1.398169 17 C 4.845622 4.977194 4.736247 3.832179 2.395859 18 C 5.237744 5.729097 5.113541 4.359839 2.798180 19 C 5.075358 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825360 5.510699 3.564626 2.565755 3.608867 23 C 8.804505 7.156599 5.616294 4.720523 5.829740 24 C 9.012887 7.592353 5.670552 4.786020 5.750361 25 C 10.377922 9.017937 6.991391 6.156783 7.027255 26 C 11.481991 9.981347 8.108458 7.287297 8.231243 27 C 12.749611 11.305165 9.345231 8.548278 9.428783 28 C 13.017840 11.747957 9.605633 8.834281 9.585299 29 C 12.061902 10.948846 8.689735 7.934473 8.579969 30 C 10.717967 9.578864 7.348147 6.561055 7.249265 31 C 14.392285 13.156242 10.978660 10.229297 10.939775 32 H 1.081783 3.132121 4.452899 5.275256 4.931264 33 H 3.148258 1.080315 2.845372 3.366181 4.164458 34 H 4.495375 3.750661 3.837859 2.795668 2.181848 35 H 6.026675 6.687189 6.189187 5.445186 3.883816 36 H 5.947938 5.246378 2.895134 2.195067 2.666982 37 H 9.627921 7.871382 6.526548 5.665853 6.792158 38 H 11.451940 9.813874 8.151082 7.331640 8.366289 39 H 13.614994 12.087483 10.224940 9.434115 10.358084 40 H 12.455954 11.492486 9.144189 8.431200 8.955904 41 H 10.017106 9.040681 6.715378 5.953418 6.518796 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541187 4.669935 4.969511 4.268217 2.992810 22 C 4.481044 5.646679 6.066911 5.478819 4.284279 23 C 6.414629 7.601900 8.201561 7.777136 6.647645 24 C 6.526762 7.604464 7.972087 7.378934 6.293464 25 C 7.832331 8.819855 9.068358 8.414747 7.409762 26 C 8.944867 9.968060 10.311520 9.730050 8.716892 27 C 10.171574 11.131199 11.384096 10.758500 9.803452 28 C 10.415786 11.274405 11.356395 10.634861 9.762461 29 C 9.484578 10.279713 10.246081 9.450759 8.620344 30 C 8.159925 9.012832 9.046602 8.269328 7.368938 31 C 11.775626 12.585896 12.607046 11.865930 11.047053 32 H 5.000522 5.241920 5.486744 5.394261 5.087046 33 H 4.300708 5.449004 6.348564 6.246559 5.236248 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837430 3.896308 2.686479 37 H 7.271942 8.465391 9.144314 8.791260 7.676338 38 H 8.983162 10.074761 10.556863 10.065872 9.009093 39 H 11.048419 12.031754 12.345829 11.764378 10.798297 40 H 9.906728 10.604597 10.430586 9.569047 8.830638 41 H 7.503150 8.288310 8.207319 7.353793 6.492456 42 H 4.066164 5.018245 5.097704 4.181059 2.926680 43 H 4.459002 5.692812 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726746 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621181 5.691925 4.221625 32 H 6.597216 7.805804 9.842999 10.006234 11.351951 33 H 4.647363 5.272128 6.604447 7.213960 8.658953 34 H 3.873380 4.587922 6.222890 6.566132 7.934758 35 H 6.005546 7.060661 9.142111 8.880176 9.914696 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943585 38 H 6.202787 4.841564 2.712818 2.746666 2.167436 39 H 8.153739 6.872808 5.057083 4.651609 3.403793 40 H 6.954513 6.191980 5.917818 4.623419 3.405013 41 H 4.477280 3.778332 4.072515 2.667565 2.149516 42 H 2.693495 3.888616 6.088767 5.900606 7.096776 43 H 2.770972 3.487053 5.207078 5.385765 6.700953 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487670 13.739085 13.958970 12.959264 11.629404 33 H 9.508111 10.859786 11.418598 10.730034 9.361364 34 H 8.930906 10.212540 10.597681 9.780836 8.437132 35 H 11.152639 12.179131 12.099181 10.973431 9.829084 36 H 6.252519 7.325334 7.314224 6.223272 4.923511 37 H 2.884884 4.218199 5.267032 5.308199 4.319899 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300897 9.451883 9.560790 8.541516 7.253620 43 H 7.710232 8.960912 9.317968 8.508401 7.182900 31 32 33 34 35 31 C 0.000000 32 H 15.319623 0.000000 33 H 12.837301 4.164441 0.000000 34 H 11.983951 5.223554 3.852240 0.000000 35 H 13.306168 6.127077 7.329624 4.260525 0.000000 36 H 8.631924 6.781920 5.425936 4.510732 5.821340 37 H 6.598477 10.681996 7.213094 6.970210 10.069041 38 H 4.576446 12.487336 9.237025 8.839103 11.425737 39 H 2.672267 14.623639 11.576034 11.020438 13.141311 40 H 2.674152 13.303235 11.360619 10.303516 11.100500 41 H 4.593663 10.882746 8.935313 7.895421 8.977376 42 H 10.884595 4.586778 3.829323 4.541470 6.136481 43 H 10.692804 5.131888 2.758350 4.519481 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607792 2.211026 0.000000 39 H 8.326328 4.659040 2.450596 0.000000 40 H 6.547832 6.333918 4.960889 4.306018 0.000000 41 H 4.114862 4.805119 4.303109 4.959284 2.478255 42 H 2.668563 7.062682 8.474437 10.385478 8.879474 43 H 3.314976 6.034959 7.673007 9.783326 9.040154 41 42 43 41 H 0.000000 42 H 6.513387 0.000000 43 H 6.670147 1.782829 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): 0.3167424 0.0585090 0.0553884 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 2805.6455759282 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2933 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2989 859. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 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 0.000000207 0.000000070 0.000000176 2 9 -0.000001521 -0.000000480 0.000000722 3 9 -0.000000599 -0.000000207 -0.000000445 4 8 -0.000000504 -0.000000159 -0.000000017 5 1 -0.000000569 -0.000000181 0.000000277 6 7 -0.000001345 -0.000000493 -0.000000704 7 7 -0.000001383 -0.000000398 -0.000000837 8 7 -0.000000778 -0.000000304 -0.000000685 9 7 0.000000514 0.000000203 0.000000046 10 7 0.000002553 0.000000826 0.000000485 11 6 -0.000001537 -0.000000538 -0.000000772 12 6 -0.000001365 -0.000000353 -0.000000682 13 6 -0.000000595 -0.000000194 -0.000000643 14 6 -0.000000459 -0.000000148 -0.000000208 15 6 -0.000000798 -0.000000285 0.000000013 16 6 -0.000001014 -0.000000327 0.000000318 17 6 -0.000001283 -0.000000376 0.000000424 18 6 -0.000001268 -0.000000364 0.000000373 19 6 -0.000001093 -0.000000440 -0.000000012 20 6 -0.000000763 -0.000000218 -0.000000191 21 6 -0.000000110 -0.000000027 -0.000000210 22 6 0.000000160 0.000000005 0.000000115 23 6 0.000000711 0.000000224 0.000000271 24 6 0.000000804 0.000000241 0.000000253 25 6 0.000001148 0.000000413 0.000000253 26 6 0.000001456 0.000000471 0.000000406 27 6 0.000001800 0.000000612 0.000000492 28 6 0.000001889 0.000000589 0.000000395 29 6 0.000001605 0.000000520 0.000000260 30 6 0.000001256 0.000000381 0.000000179 31 6 0.000002233 0.000000737 0.000000468 32 1 -0.000001800 -0.000000599 -0.000000914 33 1 -0.000000973 -0.000000331 -0.000000503 34 1 -0.000001053 -0.000000332 0.000000401 35 1 -0.000001465 -0.000000480 0.000000485 36 1 -0.000000083 -0.000000011 -0.000000226 37 1 0.000000841 0.000000269 0.000000415 38 1 0.000001404 0.000000465 0.000000483 39 1 0.000002040 0.000000669 0.000000573 40 1 0.000001646 0.000000537 0.000000191 41 1 0.000001016 0.000000329 0.000000089 42 1 -0.000000538 -0.000000178 -0.000000799 43 1 -0.000000387 -0.000000138 -0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002553 RMS 0.000000793 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 0.000000024 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= 1.50D-11 DEPred=-6.51D-12 R=-2.31D+00 Trust test=-2.31D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.19091358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365007D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 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2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00001 0.00001 3.13744 D5 -2.86444 0.00000 0.00000 0.00001 0.00001 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10572 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31345 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04185 -0.00000 0.00000 0.00001 0.00001 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00001 0.00001 2.00500 D42 -1.08076 -0.00000 0.00000 0.00001 0.00001 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17956 D44 1.01785 0.00000 0.00000 0.00001 0.00001 1.01786 D45 0.10033 -0.00000 0.00000 -0.00001 -0.00001 0.10032 D46 -3.03403 -0.00000 0.00000 -0.00001 -0.00001 -3.03404 D47 -1.94735 -0.00000 0.00000 -0.00001 -0.00001 -1.94737 D48 1.20147 -0.00000 0.00000 -0.00001 -0.00001 1.20146 D49 2.23810 -0.00000 0.00000 -0.00001 -0.00001 2.23809 D50 -0.89626 -0.00000 0.00000 -0.00001 -0.00001 -0.89627 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 -0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00001 0.00001 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00001 -0.00001 -0.00019 D79 -3.09275 -0.00000 0.00000 -0.00007 -0.00007 -3.09282 D80 0.04965 -0.00000 0.00000 -0.00007 -0.00007 0.04958 D81 0.05913 -0.00000 0.00000 -0.00007 -0.00007 0.05906 D82 -3.08165 -0.00000 0.00000 -0.00007 -0.00007 -3.08173 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00001 -0.00001 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13514 -0.00000 0.00000 -0.00001 -0.00001 -3.13515 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00001 0.00001 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.111639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200644 5.357081 7.722681 2 9 0 -0.350339 7.417659 1.470767 3 9 0 2.953032 10.149579 4.813950 4 8 0 2.730529 5.925537 5.047786 5 1 0 1.785878 5.732428 4.980421 6 7 0 5.157764 6.088626 1.631122 7 7 0 4.905911 8.150345 2.525097 8 7 0 4.746084 7.199320 3.470542 9 7 0 1.883084 7.727618 8.746275 10 7 0 -0.105876 9.147195 15.942156 11 6 0 5.151224 7.434038 1.443926 12 6 0 4.894563 5.980236 2.920173 13 6 0 4.414741 7.548959 4.827986 14 6 0 2.915064 7.316998 5.135232 15 6 0 2.014599 8.094474 4.123520 16 6 0 1.193857 7.391049 3.236698 17 6 0 0.433592 8.105347 2.323399 18 6 0 0.416619 9.500909 2.307423 19 6 0 1.256342 10.198344 3.160844 20 6 0 2.045555 9.486267 4.024508 21 6 0 2.563439 7.842089 6.471010 22 6 0 2.206555 7.121616 7.593472 23 6 0 1.769030 5.504591 9.340601 24 6 0 1.643035 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069412 6.427816 12.128634 27 6 0 0.715337 6.893326 13.384765 28 6 0 0.558093 8.269108 13.595886 29 6 0 0.758908 9.171610 12.542471 30 6 0 1.112229 8.695748 11.291222 31 6 0 0.191972 8.753363 14.890236 32 1 0 5.338795 7.900889 0.486261 33 1 0 4.803961 5.067571 3.491063 34 1 0 1.168697 6.308302 3.199126 35 1 0 -0.299784 9.996152 1.651420 36 1 0 2.577589 8.920123 6.596197 37 1 0 1.618285 4.621556 9.947181 38 1 0 1.190636 5.359522 11.987071 39 1 0 0.561361 6.197747 14.202203 40 1 0 0.636787 10.236143 12.709733 41 1 0 1.268958 9.385411 10.469563 42 1 0 4.668682 8.597146 4.970087 43 1 0 4.999634 6.932023 5.514435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059739 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440844 4.571781 0.966537 0.000000 6 N 6.810786 5.668443 5.610934 4.194242 4.765951 7 N 6.491200 5.410785 3.612412 4.005749 4.648606 8 N 5.287135 5.479078 3.704565 2.858791 3.632399 9 N 2.601545 7.616907 4.740660 4.200533 4.262850 10 N 9.340491 14.576424 11.584414 11.709465 11.636108 11 C 7.241715 5.501653 4.854202 4.595993 5.169896 12 C 5.541624 5.628140 4.973867 3.035255 3.737640 13 C 4.252742 5.830450 2.983288 2.349549 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525693 3.617749 2.362372 2.463963 2.523065 16 C 5.027394 2.346010 3.632066 2.790900 2.478322 17 C 6.310918 1.347013 4.090148 4.177294 3.810406 18 C 7.048339 2.372372 3.624478 5.064292 4.818842 19 C 6.718623 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641751 4.177502 2.861061 2.989121 23 C 1.680987 8.371729 6.593052 4.419268 4.366161 24 C 2.560208 8.510919 6.059649 4.890891 4.877309 25 C 3.989391 9.733933 7.067454 6.350243 6.312803 26 C 4.673177 10.797481 8.420460 7.290404 7.217606 27 C 6.051891 11.973051 9.437655 8.631502 8.551418 28 C 6.758138 12.188877 9.294854 9.125887 9.064681 29 C 6.313447 11.264520 8.093247 8.402058 8.370618 30 C 5.006579 10.010692 6.888921 7.019505 7.004376 31 C 8.181891 13.496680 10.540608 10.550578 10.481938 32 H 8.287625 5.793877 5.429306 5.613607 6.125595 33 H 4.976713 6.014260 5.568013 2.731047 3.430604 34 H 4.736273 2.554480 4.532870 2.450178 1.971181 35 H 8.039486 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414236 9.140200 7.660981 5.190522 5.092232 38 H 4.382367 10.826042 8.803655 7.130590 7.041769 39 H 6.736332 12.822201 10.463094 9.411839 9.314356 40 H 7.149936 11.628956 8.228965 9.037173 9.019208 41 H 4.963955 9.352674 5.950295 6.595649 6.613787 42 H 4.915893 6.231132 2.319025 3.301511 4.064145 43 H 3.897582 6.723787 3.877102 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929591 6.025713 0.000000 10 N 15.552056 14.357200 13.523198 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787179 14.304057 13 C 3.592297 2.430270 1.440379 4.668424 12.104342 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484971 3.304203 2.947658 4.639153 12.053414 16 C 4.470653 3.855158 3.565074 5.562710 12.891936 17 C 5.183070 4.477091 4.553505 6.595229 13.669200 18 C 5.880435 4.693096 5.039288 6.837682 13.649324 19 C 5.869491 4.232945 4.611762 6.139570 12.896607 20 C 5.192120 3.494933 3.581879 5.041262 12.115030 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833800 4.842912 1.341949 8.896676 23 C 8.441604 7.955572 6.796510 2.303928 7.769451 24 C 8.857449 8.011281 6.991075 1.335947 6.853958 25 C 10.280557 9.321503 8.355862 2.435663 5.383672 26 C 11.270644 10.483976 9.437992 3.713745 4.829004 27 C 12.590903 11.707835 10.706651 4.855438 3.506360 28 C 13.002579 11.894537 11.009374 5.056436 2.591693 29 C 12.161919 10.889830 10.103831 4.214261 3.508034 30 C 10.792635 9.567363 8.752556 2.829885 4.828951 31 C 14.407082 13.246944 12.392110 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574543 13.992125 34 H 4.291800 4.220687 3.696657 5.770239 13.117494 35 H 6.712228 5.591920 6.049153 7.761967 14.317244 36 H 6.271097 4.752631 4.175315 2.554845 9.726227 37 H 9.156256 8.851449 7.640343 3.340646 7.706742 38 H 11.113747 10.541390 9.410491 4.073098 5.627620 39 H 13.385473 12.611207 11.562162 5.818471 3.488823 40 H 12.663994 11.238451 10.557995 4.853345 3.490833 41 H 10.203413 8.824248 8.115152 2.468836 5.647671 42 H 4.204826 2.496775 2.051474 4.772339 11.978532 43 H 3.976989 3.229433 2.076833 4.559675 11.819923 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257581 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344725 3.973135 3.596001 2.563682 1.398170 17 C 4.845635 4.977198 4.736251 3.832180 2.395859 18 C 5.237754 5.729100 5.113543 4.359839 2.798179 19 C 5.075362 5.575572 4.446806 3.866745 2.434741 20 C 4.529485 4.650662 3.164139 2.587562 1.395654 21 C 5.668748 4.637787 2.492542 1.477722 2.423970 22 C 6.825364 5.510704 3.564634 2.565756 3.608859 23 C 8.804515 7.156611 5.616308 4.720524 5.829729 24 C 9.012895 7.592363 5.670565 4.786021 5.750349 25 C 10.377930 9.017948 6.991405 6.156783 7.027240 26 C 11.482015 9.981375 8.108492 7.287300 8.231220 27 C 12.749632 11.305191 9.345262 8.548281 9.428760 28 C 13.017847 11.747968 9.605645 8.834280 9.585282 29 C 12.061895 10.948841 8.689729 7.934468 8.579960 30 C 10.717959 9.578858 7.348138 6.561050 7.249259 31 C 14.392292 13.156253 10.978672 10.229295 10.939757 32 H 1.081783 3.132121 4.452899 5.275257 4.931268 33 H 3.148258 1.080315 2.845372 3.366177 4.164455 34 H 4.495390 3.750669 3.837865 2.795669 2.181849 35 H 6.026688 6.687194 6.189190 5.445186 3.883816 36 H 5.947937 5.246376 2.895132 2.195067 2.666981 37 H 9.627931 7.871394 6.526561 5.665853 6.792146 38 H 11.451977 9.813918 8.151134 7.331648 8.366260 39 H 13.615024 12.087520 10.224981 9.434119 10.358056 40 H 12.455936 11.492471 9.144169 8.431193 8.955901 41 H 10.017084 9.040659 6.715348 5.953410 6.518801 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541181 4.669929 4.969505 4.268212 2.992807 22 C 4.481029 5.646662 6.066895 5.478808 4.284273 23 C 6.414607 7.601872 8.201535 7.777118 6.647635 24 C 6.526738 7.604435 7.972058 7.378914 6.293453 25 C 7.832304 8.819821 9.068323 8.414722 7.409748 26 C 8.944821 9.967999 10.311461 9.730009 8.716870 27 C 10.171528 11.131137 11.384034 10.758457 9.803430 28 C 10.415756 11.274365 11.356353 10.634830 9.762443 29 C 9.484566 10.279698 10.246063 9.450743 8.620334 30 C 8.159918 9.012823 9.046591 8.269317 7.368931 31 C 11.775595 12.585854 12.607001 11.865896 11.047034 32 H 5.000535 5.241936 5.486758 5.394267 5.087047 33 H 4.300709 5.449005 6.348564 6.246557 5.236243 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896305 2.686478 37 H 7.271919 8.465362 9.144287 8.791241 7.676329 38 H 8.983103 10.074683 10.556788 10.065823 9.009068 39 H 11.048362 12.031677 12.345753 11.764326 10.798271 40 H 9.906729 10.604599 10.430584 9.569042 8.830632 41 H 7.503163 8.288329 8.207335 7.353801 6.492457 42 H 4.066167 5.018248 5.097706 4.181059 2.926678 43 H 4.459005 5.692815 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403876 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971856 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221626 32 H 6.597217 7.805808 9.843008 10.006241 11.351958 33 H 4.647361 5.272132 6.604460 7.213971 8.658966 34 H 3.873374 4.587908 6.222867 6.566109 7.934732 35 H 6.005538 7.060642 9.142080 8.880142 9.914654 36 H 1.085371 2.089700 4.455488 3.866104 4.926004 37 H 4.832071 3.483720 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712819 2.746668 2.167436 39 H 8.153743 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477271 3.778327 4.072517 2.667565 2.149516 42 H 2.693497 3.888625 6.088782 5.900621 7.096791 43 H 2.770974 3.487066 5.207102 5.385788 6.700976 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487691 13.739104 13.958975 12.959256 11.629396 33 H 9.508141 10.859815 11.418612 10.730032 9.361359 34 H 8.930859 10.212494 10.597652 9.780826 8.437126 35 H 11.152566 12.179056 12.099129 10.973409 9.829070 36 H 6.252523 7.325336 7.314221 6.223264 4.923503 37 H 2.884887 4.218204 5.267039 5.308206 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300935 9.451918 9.560803 8.541507 7.253608 43 H 7.710285 8.960960 9.317990 8.508396 7.182890 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837315 4.164441 0.000000 34 H 11.983921 5.223570 3.852244 0.000000 35 H 13.306112 6.127095 7.329625 4.260524 0.000000 36 H 8.631921 6.781919 5.425933 4.510729 5.821335 37 H 6.598484 10.682004 7.213107 6.970185 10.069008 38 H 4.576446 12.487370 9.237073 8.839040 11.425645 39 H 2.672267 14.623666 11.576073 11.020380 13.141218 40 H 2.674152 13.303216 11.360605 10.303519 11.100498 41 H 4.593663 10.882725 8.935293 7.895436 8.977394 42 H 10.884608 4.586777 3.829323 4.541476 6.136483 43 H 10.692826 5.131887 2.758352 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607801 2.211024 0.000000 39 H 8.326333 4.659043 2.450595 0.000000 40 H 6.547819 6.333926 4.960889 4.306018 0.000000 41 H 4.114847 4.805125 4.303109 4.959284 2.478254 42 H 2.668561 7.062697 8.474495 10.385526 8.879448 43 H 3.314974 6.034982 7.673086 9.783391 9.040130 41 42 43 41 H 0.000000 42 H 6.513349 0.000000 43 H 6.670109 1.782829 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): 0.3167415 0.0585091 0.0553886 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 2805.6459335134 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000068 -0.000039 0.000022 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2489. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2900 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2489. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2265 2144. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000243 0.000000090 0.000000208 2 9 -0.000001544 -0.000000493 0.000000725 3 9 -0.000000529 -0.000000157 -0.000000449 4 8 -0.000000553 -0.000000173 0.000000007 5 1 -0.000000538 -0.000000176 0.000000270 6 7 -0.000001675 -0.000000466 -0.000000724 7 7 -0.000001037 -0.000000444 -0.000000792 8 7 -0.000001216 -0.000000320 -0.000000694 9 7 0.000000525 0.000000164 0.000000069 10 7 0.000002534 0.000000834 0.000000511 11 6 -0.000001538 -0.000000485 -0.000000899 12 6 -0.000000818 -0.000000387 -0.000000543 13 6 -0.000000583 -0.000000207 -0.000000627 14 6 -0.000000535 -0.000000154 -0.000000182 15 6 -0.000000768 -0.000000240 -0.000000023 16 6 -0.000001050 -0.000000340 0.000000270 17 6 -0.000001285 -0.000000427 0.000000458 18 6 -0.000001288 -0.000000423 0.000000275 19 6 -0.000001019 -0.000000299 0.000000020 20 6 -0.000000899 -0.000000303 -0.000000102 21 6 -0.000000131 -0.000000061 -0.000000070 22 6 0.000000220 0.000000101 -0.000000048 23 6 0.000000638 0.000000195 0.000000328 24 6 0.000000768 0.000000264 0.000000171 25 6 0.000001193 0.000000363 0.000000308 26 6 0.000001459 0.000000474 0.000000455 27 6 0.000001824 0.000000621 0.000000460 28 6 0.000001868 0.000000638 0.000000417 29 6 0.000001573 0.000000488 0.000000275 30 6 0.000001219 0.000000447 0.000000215 31 6 0.000002288 0.000000705 0.000000360 32 1 -0.000001814 -0.000000591 -0.000000927 33 1 -0.000000966 -0.000000315 -0.000000522 34 1 -0.000001043 -0.000000331 0.000000388 35 1 -0.000001472 -0.000000468 0.000000471 36 1 -0.000000084 -0.000000043 -0.000000249 37 1 0.000000845 0.000000281 0.000000445 38 1 0.000001439 0.000000454 0.000000459 39 1 0.000002052 0.000000669 0.000000568 40 1 0.000001640 0.000000527 0.000000183 41 1 0.000001004 0.000000323 0.000000085 42 1 -0.000000546 -0.000000195 -0.000000790 43 1 -0.000000400 -0.000000139 -0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002534 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000025 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 DE= -2.86D-11 DEPred=-1.11D-11 R= 2.58D+00 Trust test= 2.58D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.08708805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365015D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 -0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 -0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 -0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 -0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00000 -0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 -0.00000 -0.00000 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 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0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 -0.00000 -0.00000 -0.04184 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00000 -0.00000 -2.17957 D44 1.01786 -0.00000 0.00000 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-3.10806 -0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08536 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06274 -0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00000 -0.00000 0.08284 D72 -3.11796 -0.00000 0.00000 -0.00001 -0.00001 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00000 -0.00000 0.01650 D75 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09282 0.00000 0.00000 0.00004 0.00004 -3.09278 D80 0.04958 0.00000 0.00000 0.00004 0.00004 0.04962 D81 0.05906 0.00000 0.00000 0.00004 0.00004 0.05910 D82 -3.08173 0.00000 0.00000 0.00004 0.00004 -3.08168 D83 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.767444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200625 5.357082 7.722678 2 9 0 -0.350322 7.417679 1.470741 3 9 0 2.953035 10.149579 4.813954 4 8 0 2.730507 5.925538 5.047784 5 1 0 1.785856 5.732435 4.980417 6 7 0 5.157763 6.088615 1.631132 7 7 0 4.905916 8.150335 2.525107 8 7 0 4.746080 7.199310 3.470550 9 7 0 1.883075 7.727620 8.746274 10 7 0 -0.105858 9.147189 15.942165 11 6 0 5.151230 7.434028 1.443936 12 6 0 4.894558 5.980225 2.920182 13 6 0 4.414732 7.548949 4.827993 14 6 0 2.915051 7.316998 5.135231 15 6 0 2.014598 8.094480 4.123514 16 6 0 1.193860 7.391060 3.236684 17 6 0 0.433605 8.105363 2.323379 18 6 0 0.416640 9.500925 2.307405 19 6 0 1.256359 10.198354 3.160834 20 6 0 2.045561 9.486273 4.024504 21 6 0 2.563426 7.842090 6.471008 22 6 0 2.206541 7.121618 7.593470 23 6 0 1.769017 5.504592 9.340600 24 6 0 1.643027 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069463 6.427818 12.128647 27 6 0 0.715393 6.893327 13.384781 28 6 0 0.558102 8.269105 13.595892 29 6 0 0.758865 9.171605 12.542466 30 6 0 1.112181 8.695745 11.291215 31 6 0 0.191987 8.753358 14.890244 32 1 0 5.338806 7.900878 0.486272 33 1 0 4.803950 5.067561 3.491070 34 1 0 1.168696 6.308313 3.199110 35 1 0 -0.299754 9.996172 1.651395 36 1 0 2.577578 8.920123 6.596196 37 1 0 1.618268 4.621559 9.947180 38 1 0 1.190728 5.359528 11.987092 39 1 0 0.561459 6.197750 14.202228 40 1 0 0.636707 10.236134 12.709720 41 1 0 1.268871 9.385406 10.469546 42 1 0 4.668679 8.597135 4.970098 43 1 0 4.999617 6.932009 5.514444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059753 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440848 4.571781 0.966537 0.000000 6 N 6.810782 5.668433 5.610937 4.194243 4.765955 7 N 6.491195 5.410778 3.612415 4.005749 4.648609 8 N 5.287130 5.479073 3.704569 2.858792 3.632402 9 N 2.601545 7.616923 4.740659 4.200533 4.262851 10 N 9.340490 14.576457 11.584416 11.709464 11.636110 11 C 7.241711 5.501642 4.854204 4.595994 5.169899 12 C 5.541620 5.628136 4.973871 3.035259 3.737646 13 C 4.252735 5.830447 2.983292 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525698 3.617749 2.362372 2.463963 2.523066 16 C 5.027404 2.346010 3.632067 2.790900 2.478326 17 C 6.310930 1.347013 4.090148 4.177293 3.810409 18 C 7.048349 2.372372 3.624479 5.064292 4.818844 19 C 6.718630 3.629048 2.369366 4.898026 4.851359 20 C 5.545337 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802821 2.867426 2.393043 2.697614 22 C 1.769270 6.641763 4.177501 2.861060 2.989122 23 C 1.680987 8.371749 6.593051 4.419268 4.366165 24 C 2.560208 8.510940 6.059647 4.890891 4.877311 25 C 3.989390 9.733958 7.067453 6.350243 6.312806 26 C 4.673175 10.797527 8.420457 7.290403 7.217616 27 C 6.051890 11.973097 9.437653 8.631502 8.551427 28 C 6.758136 12.188907 9.294855 9.125887 9.064684 29 C 6.313447 11.264530 8.093251 8.402058 8.370614 30 C 5.006579 10.010698 6.888925 7.019505 7.004371 31 C 8.181890 13.496711 10.540610 10.550577 10.481941 32 H 8.287621 5.793862 5.429308 5.613607 6.125597 33 H 4.976709 6.014259 5.568017 2.731052 3.430613 34 H 4.736284 2.554481 4.532870 2.450177 1.971186 35 H 8.039498 2.585308 4.539378 6.106391 5.797552 36 H 3.755838 6.090996 2.197479 3.374687 3.660454 37 H 2.414237 9.140222 7.660980 5.190522 5.092236 38 H 4.382365 10.826102 8.803649 7.130588 7.041785 39 H 6.736330 12.822259 10.463091 9.411839 9.314369 40 H 7.149936 11.628954 8.228972 9.037174 9.019201 41 H 4.963955 9.352660 5.950302 6.595649 6.613775 42 H 4.915886 6.231130 2.319029 3.301511 4.064145 43 H 3.897570 6.723784 3.877105 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929587 6.025709 0.000000 10 N 15.552050 14.357195 13.523192 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516783 12 C 1.320105 2.205808 1.345778 6.787177 14.304051 13 C 3.592297 2.430270 1.440379 4.668419 12.104335 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484969 3.304201 2.947657 4.639160 12.053425 16 C 4.470647 3.855152 3.565070 5.562722 12.891956 17 C 5.183063 4.477084 4.553501 6.595243 13.669227 18 C 5.880430 4.693090 5.039285 6.837696 13.649353 19 C 5.869488 4.232942 4.611761 6.139581 12.896629 20 C 5.192120 3.494933 3.581880 5.041267 12.115041 21 C 5.764518 4.599175 3.765620 2.377565 9.926287 22 C 6.732480 5.833797 4.842908 1.341949 8.896676 23 C 8.441599 7.955567 6.796503 2.303928 7.769449 24 C 8.857444 8.011275 6.991069 1.335947 6.853958 25 C 10.280552 9.321498 8.355855 2.435663 5.383671 26 C 11.270630 10.483960 9.437974 3.713744 4.829004 27 C 12.590889 11.707821 10.706635 4.855437 3.506360 28 C 13.002574 11.894532 11.009368 5.056437 2.591693 29 C 12.161922 10.889835 10.103835 4.214263 3.508034 30 C 10.792639 9.567368 8.752561 2.829888 4.828951 31 C 14.407077 13.246939 12.392104 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955430 16.434181 33 H 2.151071 3.232179 2.132633 6.574541 13.992118 34 H 4.291792 4.220680 3.696651 5.770251 13.117513 35 H 6.712220 5.591913 6.049149 7.761984 14.317280 36 H 6.271097 4.752631 4.175316 2.554845 9.726229 37 H 9.156251 8.851444 7.640336 3.340646 7.706737 38 H 11.113724 10.541366 9.410463 4.073095 5.627621 39 H 13.385454 12.611187 11.562140 5.818470 3.488823 40 H 12.664003 11.238463 10.558007 4.853347 3.490832 41 H 10.203426 8.824263 8.115168 2.468840 5.647671 42 H 4.204827 2.496776 2.051474 4.772332 11.978524 43 H 3.976989 3.229433 2.076833 4.559666 11.819910 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177894 3.769914 2.560183 1.561687 0.000000 16 C 4.344717 3.973134 3.595999 2.563681 1.398169 17 C 4.845626 4.977196 4.736249 3.832179 2.395859 18 C 5.237746 5.729099 5.113542 4.359839 2.798180 19 C 5.075358 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650665 3.164141 2.587562 1.395654 21 C 5.668748 4.637789 2.492541 1.477722 2.423973 22 C 6.825362 5.510702 3.564629 2.565755 3.608864 23 C 8.804510 7.156606 5.616300 4.720524 5.829736 24 C 9.012890 7.592358 5.670557 4.786020 5.750357 25 C 10.377925 9.017943 6.991397 6.156783 7.027249 26 C 11.482001 9.981359 8.108471 7.287298 8.231234 27 C 12.749619 11.305176 9.345243 8.548279 9.428774 28 C 13.017843 11.747962 9.605638 8.834281 9.585293 29 C 12.061899 10.948845 8.689733 7.934471 8.579966 30 C 10.717963 9.578863 7.348143 6.561053 7.249263 31 C 14.392287 13.156247 10.978664 10.229296 10.939768 32 H 1.081783 3.132121 4.452899 5.275256 4.931264 33 H 3.148258 1.080315 2.845372 3.366181 4.164458 34 H 4.495380 3.750665 3.837862 2.795668 2.181849 35 H 6.026678 6.687191 6.189188 5.445186 3.883816 36 H 5.947937 5.246378 2.895133 2.195067 2.666982 37 H 9.627926 7.871388 6.526553 5.665854 6.792154 38 H 11.451955 9.813893 8.151102 7.331643 8.366277 39 H 13.615006 12.087499 10.224956 9.434116 10.358073 40 H 12.455947 11.492481 9.144181 8.431198 8.955903 41 H 10.017097 9.040673 6.715366 5.953415 6.518798 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541185 4.669933 4.969509 4.268215 2.992809 22 C 4.481038 5.646672 6.066905 5.478815 4.284276 23 C 6.414621 7.601889 8.201551 7.777129 6.647641 24 C 6.526753 7.604453 7.972075 7.378926 6.293460 25 C 7.832320 8.819842 9.068345 8.414737 7.409756 26 C 8.944849 9.968037 10.311497 9.730034 8.716883 27 C 10.171556 11.131175 11.384072 10.758483 9.803443 28 C 10.415774 11.274390 11.356379 10.634849 9.762454 29 C 9.484574 10.279708 10.246075 9.450753 8.620340 30 C 8.159923 9.012829 9.046598 8.269324 7.368936 31 C 11.775614 12.585880 12.607029 11.865917 11.047045 32 H 5.000526 5.241925 5.486747 5.394261 5.087045 33 H 4.300710 5.449005 6.348565 6.246559 5.236247 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941958 4.849476 4.837429 3.896307 2.686478 37 H 7.271933 8.465380 9.144304 8.791253 7.676335 38 H 8.983139 10.074731 10.556834 10.065853 9.009083 39 H 11.048397 12.031724 12.345799 11.764357 10.798287 40 H 9.906729 10.604598 10.430586 9.569045 8.830636 41 H 7.503156 8.288318 8.207326 7.353797 6.492456 42 H 4.066166 5.018247 5.097706 4.181060 2.926680 43 H 4.459003 5.692813 6.155333 5.497316 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621182 5.691925 4.221625 32 H 6.597216 7.805805 9.843003 10.006236 11.351953 33 H 4.647364 5.272131 6.604454 7.213966 8.658960 34 H 3.873378 4.587917 6.222881 6.566123 7.934749 35 H 6.005543 7.060654 9.142099 8.880163 9.914680 36 H 1.085371 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202789 4.841565 2.712818 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954511 6.191979 5.917819 4.623419 3.405013 41 H 4.477277 3.778330 4.072516 2.667565 2.149516 42 H 2.693495 3.888619 6.088772 5.900611 7.096781 43 H 2.770973 3.487058 5.207088 5.385774 6.700963 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487678 13.739092 13.958971 12.959260 11.629401 33 H 9.508124 10.859799 11.418605 10.730035 9.361364 34 H 8.930888 10.212523 10.597670 9.780833 8.437131 35 H 11.152611 12.179102 12.099161 10.973423 9.829079 36 H 6.252521 7.325335 7.314223 6.223269 4.923508 37 H 2.884885 4.218201 5.267034 5.308201 4.319901 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300911 9.451896 9.560794 8.541512 7.253614 43 H 7.710253 8.960931 9.317977 8.508399 7.182896 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837308 4.164441 0.000000 34 H 11.983940 5.223559 3.852243 0.000000 35 H 13.306147 6.127082 7.329625 4.260525 0.000000 36 H 8.631923 6.781918 5.425936 4.510731 5.821338 37 H 6.598479 10.682000 7.213102 6.970201 10.069028 38 H 4.576446 12.487349 9.237046 8.839078 11.425701 39 H 2.672267 14.623650 11.576051 11.020415 13.141275 40 H 2.674152 13.303227 11.360615 10.303518 11.100500 41 H 4.593662 10.882737 8.935307 7.895428 8.977384 42 H 10.884599 4.586778 3.829323 4.541473 6.136482 43 H 10.692813 5.131888 2.758350 4.519483 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607795 2.211025 0.000000 39 H 8.326330 4.659040 2.450596 0.000000 40 H 6.547827 6.333921 4.960889 4.306018 0.000000 41 H 4.114857 4.805121 4.303109 4.959284 2.478255 42 H 2.668562 7.062688 8.474459 10.385496 8.879463 43 H 3.314976 6.034969 7.673038 9.783351 9.040145 41 42 43 41 H 0.000000 42 H 6.513371 0.000000 43 H 6.670133 1.782829 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): 0.3167421 0.0585090 0.0553885 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 2805.6456904834 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2012 728. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2587 1220. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 3 cycles NFock= 3 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 0.000000208 0.000000055 0.000000189 2 9 -0.000001520 -0.000000480 0.000000723 3 9 -0.000000597 -0.000000206 -0.000000448 4 8 -0.000000502 -0.000000160 -0.000000018 5 1 -0.000000563 -0.000000172 0.000000279 6 7 -0.000001359 -0.000000532 -0.000000706 7 7 -0.000001368 -0.000000413 -0.000000826 8 7 -0.000000795 -0.000000297 -0.000000737 9 7 0.000000490 0.000000166 0.000000129 10 7 0.000002562 0.000000815 0.000000452 11 6 -0.000001546 -0.000000480 -0.000000753 12 6 -0.000001343 -0.000000361 -0.000000635 13 6 -0.000000586 -0.000000195 -0.000000646 14 6 -0.000000460 -0.000000186 -0.000000238 15 6 -0.000000795 -0.000000273 0.000000018 16 6 -0.000001023 -0.000000325 0.000000304 17 6 -0.000001284 -0.000000403 0.000000433 18 6 -0.000001282 -0.000000384 0.000000355 19 6 -0.000001071 -0.000000396 0.000000008 20 6 -0.000000762 -0.000000230 -0.000000180 21 6 -0.000000113 -0.000000022 -0.000000206 22 6 0.000000161 0.000000002 0.000000105 23 6 0.000000705 0.000000263 0.000000286 24 6 0.000000811 0.000000254 0.000000242 25 6 0.000001148 0.000000393 0.000000251 26 6 0.000001471 0.000000498 0.000000330 27 6 0.000001825 0.000000446 0.000000440 28 6 0.000001910 0.000000566 0.000000310 29 6 0.000001633 0.000000617 0.000000130 30 6 0.000001269 0.000000319 0.000000148 31 6 0.000002160 0.000000836 0.000000733 32 1 -0.000001799 -0.000000600 -0.000000925 33 1 -0.000000972 -0.000000329 -0.000000510 34 1 -0.000001052 -0.000000334 0.000000401 35 1 -0.000001472 -0.000000475 0.000000479 36 1 -0.000000082 0.000000000 -0.000000225 37 1 0.000000845 0.000000295 0.000000394 38 1 0.000001396 0.000000489 0.000000495 39 1 0.000002024 0.000000666 0.000000608 40 1 0.000001645 0.000000559 0.000000216 41 1 0.000001018 0.000000330 0.000000107 42 1 -0.000000541 -0.000000178 -0.000000798 43 1 -0.000000391 -0.000000138 -0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002562 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000035 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= -2.82D-11 DEPred=-4.77D-12 R= 5.91D+00 Trust test= 5.91D+00 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.99123746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365009D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92586 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 -0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95353 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93545 A26 1.84575 -0.00000 0.00000 -0.00001 -0.00001 1.84574 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07050 0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 -0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 -0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 -0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 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2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 -0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08080 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00001 0.00001 3.13745 D5 -2.86443 -0.00000 0.00000 0.00001 0.00001 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76029 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10572 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31345 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 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0.00000 0.00000 -3.10806 D64 0.08536 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05060 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00001 0.00001 0.08285 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11795 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01650 -0.00000 0.00000 0.00001 0.00001 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13205 D78 -0.00019 -0.00000 0.00000 -0.00001 -0.00001 -0.00020 D79 -3.09278 -0.00000 0.00000 -0.00010 -0.00010 -3.09288 D80 0.04962 -0.00000 0.00000 -0.00009 -0.00009 0.04952 D81 0.05910 -0.00000 0.00000 -0.00010 -0.00010 0.05900 D82 -3.08168 -0.00000 0.00000 -0.00010 -0.00010 -3.08178 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00001 -0.00001 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00001 0.00001 3.13672 D94 -0.00361 0.00000 0.00000 0.00001 0.00001 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000417 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.041494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200666 5.357079 7.722685 2 9 0 -0.350360 7.417632 1.470799 3 9 0 2.953028 10.149577 4.813945 4 8 0 2.730554 5.925534 5.047790 5 1 0 1.785905 5.732418 4.980426 6 7 0 5.157766 6.088642 1.631109 7 7 0 4.905903 8.150360 2.525086 8 7 0 4.746089 7.199333 3.470532 9 7 0 1.883096 7.727616 8.746275 10 7 0 -0.105898 9.147204 15.942144 11 6 0 5.151215 7.434054 1.443913 12 6 0 4.894573 5.980250 2.920162 13 6 0 4.414752 7.548970 4.827978 14 6 0 2.915079 7.316997 5.135233 15 6 0 2.014600 8.094466 4.123528 16 6 0 1.193854 7.391034 3.236715 17 6 0 0.433575 8.105327 2.323422 18 6 0 0.416593 9.500888 2.307445 19 6 0 1.256321 10.198330 3.160856 20 6 0 2.045548 9.486259 4.024513 21 6 0 2.563456 7.842087 6.471011 22 6 0 2.206572 7.121614 7.593474 23 6 0 1.769045 5.504589 9.340603 24 6 0 1.643043 6.851164 9.725541 25 6 0 1.270528 7.320971 11.068311 26 6 0 1.069347 6.427813 12.128616 27 6 0 0.715266 6.893326 13.384746 28 6 0 0.558082 8.269113 13.595879 29 6 0 0.758963 9.171617 12.542479 30 6 0 1.112289 8.695753 11.291232 31 6 0 0.191955 8.753370 14.890227 32 1 0 5.338776 7.900906 0.486247 33 1 0 4.803982 5.067585 3.491052 34 1 0 1.168699 6.308288 3.199145 35 1 0 -0.299820 9.996126 1.651449 36 1 0 2.577603 8.920121 6.596199 37 1 0 1.618304 4.621554 9.947183 38 1 0 1.190519 5.359515 11.987043 39 1 0 0.561238 6.197745 14.202171 40 1 0 0.636888 10.236154 12.709750 41 1 0 1.269068 9.385419 10.469584 42 1 0 4.668686 8.597159 4.970078 43 1 0 4.999655 6.932038 5.514423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059723 0.000000 3 F 5.656399 5.436223 0.000000 4 O 2.785496 4.951086 4.236356 0.000000 5 H 2.798730 4.440840 4.571781 0.966537 0.000000 6 N 6.810794 5.668454 5.610927 4.194242 4.765949 7 N 6.491206 5.410795 3.612404 4.005749 4.648604 8 N 5.287143 5.479085 3.704560 2.858791 3.632397 9 N 2.601545 7.616886 4.740661 4.200533 4.262849 10 N 9.340492 14.576385 11.584412 11.709465 11.636105 11 C 7.241722 5.501665 4.854194 4.595994 5.169894 12 C 5.541634 5.628148 4.973861 3.035255 3.737637 13 C 4.252751 5.830454 2.983285 2.349549 3.199052 14 C 3.323639 4.909307 2.850995 1.406366 1.951894 15 C 4.525687 3.617749 2.362372 2.463963 2.523063 16 C 5.027382 2.346010 3.632067 2.790901 2.478318 17 C 6.310904 1.347013 4.090147 4.177294 3.810402 18 C 7.048326 2.372372 3.624478 5.064293 4.818839 19 C 6.718614 3.629048 2.369366 4.898026 4.851357 20 C 5.545328 4.067068 1.373577 3.767637 3.882333 21 C 2.805988 5.802810 2.867428 2.393043 2.697616 22 C 1.769270 6.641737 4.177503 2.861061 2.989121 23 C 1.680987 8.371704 6.593054 4.419270 4.366158 24 C 2.560208 8.510893 6.059650 4.890892 4.877306 25 C 3.989391 9.733902 7.067454 6.350244 6.312801 26 C 4.673177 10.797424 8.420463 7.290405 7.217593 27 C 6.051892 11.972993 9.437658 8.631503 8.551407 28 C 6.758139 12.188841 9.294853 9.125888 9.064679 29 C 6.313448 11.264508 8.093242 8.402059 8.370624 30 C 5.006580 10.010686 6.888917 7.019506 7.004383 31 C 8.181893 13.496641 10.540606 10.550579 10.481936 32 H 8.287631 5.793891 5.429298 5.613608 6.125592 33 H 4.976724 6.014265 5.568008 2.731046 3.430601 34 H 4.736260 2.554479 4.532870 2.450179 1.971175 35 H 8.039471 2.585308 4.539378 6.106391 5.797546 36 H 3.755838 6.090990 2.197484 3.374687 3.660458 37 H 2.414236 9.140173 7.660983 5.190522 5.092227 38 H 4.382369 10.825966 8.803662 7.130591 7.041749 39 H 6.736333 12.822128 10.463098 9.411840 9.314339 40 H 7.149936 11.628961 8.228957 9.037174 9.019220 41 H 4.963955 9.352692 5.950287 6.595650 6.613803 42 H 4.915901 6.231136 2.319021 3.301510 4.064145 43 H 3.897596 6.723790 3.877100 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002205 6.929593 6.025718 0.000000 10 N 15.552064 14.357204 13.523206 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005702 15.516792 12 C 1.320105 2.205808 1.345778 6.787185 14.304067 13 C 3.592297 2.430270 1.440379 4.668431 12.104351 14 C 4.337901 3.386848 2.477433 3.777992 11.369489 15 C 4.484972 3.304205 2.947659 4.639145 12.053401 16 C 4.470660 3.855165 3.565080 5.562696 12.891913 17 C 5.183078 4.477098 4.553511 6.595211 13.669167 18 C 5.880440 4.693101 5.039292 6.837664 13.649290 19 C 5.869491 4.232946 4.611763 6.139558 12.896582 20 C 5.192118 3.494931 3.581878 5.041254 12.115015 21 C 5.764518 4.599176 3.765620 2.377565 9.926285 22 C 6.732486 5.833803 4.842916 1.341949 8.896675 23 C 8.441614 7.955580 6.796520 2.303928 7.769453 24 C 8.857457 8.011287 6.991084 1.335947 6.853959 25 C 10.280565 9.321509 8.355870 2.435662 5.383672 26 C 11.270664 10.483994 9.438014 3.713746 4.829004 27 C 12.590921 11.707851 10.706672 4.855438 3.506360 28 C 13.002587 11.894541 11.009382 5.056436 2.591693 29 C 12.161916 10.889823 10.103826 4.214259 3.508035 30 C 10.792631 9.567355 8.752550 2.829883 4.828951 31 C 14.407090 13.246948 12.392118 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955435 16.434187 33 H 2.151071 3.232179 2.132633 6.574550 13.992137 34 H 4.291811 4.220697 3.696665 5.770225 13.117472 35 H 6.712234 5.591927 6.049157 7.761946 14.317201 36 H 6.271095 4.752628 4.175313 2.554845 9.726224 37 H 9.156266 8.851457 7.640353 3.340646 7.706746 38 H 11.113777 10.541420 9.410525 4.073100 5.627620 39 H 13.385498 12.611230 11.562190 5.818472 3.488823 40 H 12.663983 11.238434 10.557981 4.853342 3.490833 41 H 10.203399 8.824228 8.115133 2.468832 5.647671 42 H 4.204826 2.496775 2.051474 4.772345 11.978541 43 H 3.976989 3.229433 2.076833 4.559687 11.819940 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257581 1.548301 0.000000 15 C 4.177898 3.769913 2.560184 1.561687 0.000000 16 C 4.344732 3.973141 3.596004 2.563682 1.398170 17 C 4.845644 4.977204 4.736254 3.832180 2.395859 18 C 5.237760 5.729103 5.113545 4.359839 2.798179 19 C 5.075363 5.575572 4.446806 3.866745 2.434741 20 C 4.529483 4.650660 3.164139 2.587563 1.395654 21 C 5.668748 4.637788 2.492543 1.477722 2.423967 22 C 6.825367 5.510708 3.564640 2.565756 3.608853 23 C 8.804523 7.156623 5.616319 4.720525 5.829720 24 C 9.012901 7.592373 5.670575 4.786021 5.750339 25 C 10.377936 9.017958 6.991415 6.156783 7.027229 26 C 11.482032 9.981398 8.108517 7.287303 8.231202 27 C 12.749648 11.305213 9.345284 8.548283 9.428742 28 C 13.017852 11.747978 9.605655 8.834280 9.585269 29 C 12.061889 10.948839 8.689724 7.934465 8.579954 30 C 10.717952 9.578854 7.348131 6.561047 7.249255 31 C 14.392297 13.156263 10.978681 10.229295 10.939744 32 H 1.081783 3.132121 4.452899 5.275256 4.931270 33 H 3.148258 1.080315 2.845372 3.366176 4.164455 34 H 4.495401 3.750678 3.837870 2.795671 2.181849 35 H 6.026696 6.687198 6.189192 5.445186 3.883816 36 H 5.947934 5.246374 2.895130 2.195066 2.666979 37 H 9.627939 7.871405 6.526572 5.665854 6.792137 38 H 11.452005 9.813953 8.151172 7.331654 8.366238 39 H 13.615047 12.087548 10.225012 9.434122 10.358034 40 H 12.455922 11.492460 9.144153 8.431188 8.955899 41 H 10.017067 9.040644 6.715325 5.953404 6.518804 42 H 3.744260 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765345 1.092668 2.153470 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541177 4.669924 4.969500 4.268209 2.992805 22 C 4.481019 5.646650 6.066883 5.478800 4.284268 23 C 6.414590 7.601851 8.201515 7.777105 6.647628 24 C 6.526721 7.604413 7.972036 7.378899 6.293445 25 C 7.832284 8.819795 9.068297 8.414703 7.409737 26 C 8.944786 9.967953 10.311415 9.729978 8.716854 27 C 10.171494 11.131091 11.383988 10.758425 9.803413 28 C 10.415734 11.274334 11.356322 10.634807 9.762430 29 C 9.484558 10.279687 10.246051 9.450733 8.620327 30 C 8.159913 9.012817 9.046583 8.269310 7.368926 31 C 11.775572 12.585822 12.606968 11.865872 11.047020 32 H 5.000543 5.241946 5.486765 5.394268 5.087045 33 H 4.300713 5.449009 6.348566 6.246556 5.236242 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395678 2.136477 1.090339 2.177331 3.375226 36 H 3.941953 4.849470 4.837423 3.896303 2.686477 37 H 7.271902 8.465340 9.144266 8.791228 7.676321 38 H 8.983058 10.074623 10.556731 10.065785 9.009050 39 H 11.048319 12.031619 12.345695 11.764287 10.798251 40 H 9.906730 10.604601 10.430585 9.569039 8.830628 41 H 7.503174 8.288344 8.207348 7.353808 6.492459 42 H 4.066170 5.018251 5.097709 4.181060 2.926678 43 H 4.459008 5.692818 6.155335 5.497316 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524351 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020052 4.726749 3.019095 2.506616 1.400876 27 C 7.219119 5.984559 4.403876 3.775226 2.420138 28 C 7.414015 6.329545 5.216934 4.262304 2.791981 29 C 6.471983 5.548940 4.971857 3.755162 2.420695 30 C 5.105796 4.165187 3.797342 2.477014 1.401699 31 C 8.794182 7.743637 6.621186 5.691926 4.221626 32 H 6.597217 7.805810 9.843015 10.006246 11.351962 33 H 4.647362 5.272138 6.604473 7.213982 8.658978 34 H 3.873370 4.587897 6.222849 6.566091 7.934712 35 H 6.005532 7.060628 9.142056 8.880116 9.914622 36 H 1.085371 2.089700 4.455489 3.866105 4.926004 37 H 4.832071 3.483720 1.081856 2.240736 2.943591 38 H 6.202800 4.841571 2.712819 2.746669 2.167436 39 H 8.153746 6.872812 5.057084 4.651610 3.403793 40 H 6.954501 6.191974 5.917823 4.623419 3.405013 41 H 4.477265 3.778324 4.072519 2.667565 2.149516 42 H 2.693497 3.888630 6.088793 5.900631 7.096801 43 H 2.770977 3.487076 5.207120 5.385805 6.700994 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792146 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715444 2.449508 1.429646 2.451194 3.715252 32 H 12.487706 13.739117 13.958978 12.959249 11.629389 33 H 9.508167 10.859839 11.418624 10.730032 9.361357 34 H 8.930823 10.212459 10.597630 9.780819 8.437123 35 H 11.152511 12.178999 12.099090 10.973393 9.829061 36 H 6.252526 7.325337 7.314219 6.223259 4.923497 37 H 2.884888 4.218206 5.267043 5.308211 4.319909 38 H 1.084429 2.128852 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397014 3.874970 3.394902 2.145416 1.084123 42 H 8.300962 9.451942 9.560812 8.541498 7.253597 43 H 7.710325 8.960996 9.318007 8.508392 7.182884 31 32 33 34 35 31 C 0.000000 32 H 15.319631 0.000000 33 H 12.837328 4.164441 0.000000 34 H 11.983899 5.223581 3.852251 0.000000 35 H 13.306071 6.127104 7.329628 4.260524 0.000000 36 H 8.631919 6.781916 5.425932 4.510727 5.821331 37 H 6.598489 10.682012 7.213121 6.970167 10.068983 38 H 4.576445 12.487395 9.237110 8.838993 11.425576 39 H 2.672267 14.623686 11.576105 11.020336 13.141147 40 H 2.674153 13.303201 11.360597 10.303522 11.100498 41 H 4.593663 10.882708 8.935279 7.895448 8.977410 42 H 10.884617 4.586777 3.829323 4.541480 6.136486 43 H 10.692844 5.131887 2.758352 4.519491 7.238483 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607808 2.211022 0.000000 39 H 8.326336 4.659044 2.450594 0.000000 40 H 6.547811 6.333931 4.960889 4.306018 0.000000 41 H 4.114837 4.805130 4.303109 4.959283 2.478254 42 H 2.668558 7.062707 8.474538 10.385560 8.879427 43 H 3.314973 6.035000 7.673145 9.783439 9.040112 41 42 43 41 H 0.000000 42 H 6.513319 0.000000 43 H 6.670080 1.782829 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): 0.3167409 0.0585091 0.0553887 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 2805.6461563540 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000093 -0.000053 0.000031 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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3366 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2448 2226. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000252 0.000000095 0.000000204 2 9 -0.000001543 -0.000000490 0.000000727 3 9 -0.000000520 -0.000000148 -0.000000452 4 8 -0.000000559 -0.000000173 0.000000013 5 1 -0.000000533 -0.000000178 0.000000266 6 7 -0.000001732 -0.000000455 -0.000000724 7 7 -0.000000974 -0.000000456 -0.000000789 8 7 -0.000001302 -0.000000323 -0.000000668 9 7 0.000000540 0.000000168 0.000000026 10 7 0.000002526 0.000000843 0.000000533 11 6 -0.000001538 -0.000000484 -0.000000933 12 6 -0.000000715 -0.000000386 -0.000000540 13 6 -0.000000586 -0.000000206 -0.000000620 14 6 -0.000000550 -0.000000145 -0.000000145 15 6 -0.000000770 -0.000000225 -0.000000035 16 6 -0.000001051 -0.000000338 0.000000268 17 6 -0.000001294 -0.000000441 0.000000458 18 6 -0.000001293 -0.000000439 0.000000261 19 6 -0.000001006 -0.000000272 0.000000020 20 6 -0.000000922 -0.000000329 -0.000000083 21 6 -0.000000143 -0.000000082 -0.000000030 22 6 0.000000239 0.000000151 -0.000000096 23 6 0.000000628 0.000000163 0.000000337 24 6 0.000000764 0.000000276 0.000000155 25 6 0.000001195 0.000000367 0.000000329 26 6 0.000001448 0.000000475 0.000000508 27 6 0.000001817 0.000000726 0.000000487 28 6 0.000001856 0.000000658 0.000000452 29 6 0.000001548 0.000000424 0.000000357 30 6 0.000001204 0.000000483 0.000000252 31 6 0.000002343 0.000000635 0.000000173 32 1 -0.000001816 -0.000000593 -0.000000925 33 1 -0.000000966 -0.000000313 -0.000000522 34 1 -0.000001041 -0.000000332 0.000000383 35 1 -0.000001471 -0.000000466 0.000000466 36 1 -0.000000083 -0.000000062 -0.000000257 37 1 0.000000841 0.000000266 0.000000463 38 1 0.000001456 0.000000438 0.000000451 39 1 0.000002064 0.000000679 0.000000551 40 1 0.000001636 0.000000507 0.000000171 41 1 0.000000998 0.000000325 0.000000071 42 1 -0.000000547 -0.000000200 -0.000000789 43 1 -0.000000401 -0.000000141 -0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002526 RMS 0.000000796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000043 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= 5.68D-11 DEPred=-2.04D-11 R=-2.78D+00 Trust test=-2.78D+00 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.90409115D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50696 0.49304 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 -0.00000 0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 -0.00000 0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 -0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 -0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 -0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 -0.00000 0.00000 2.19595 R16 2.04427 0.00000 -0.00000 0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92586 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 0.00000 2.05570 R20 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 -0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 0.00000 -0.00000 2.64216 R24 2.63740 0.00000 -0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 0.00000 2.62008 R26 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 -0.00000 0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 -0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 -0.00000 0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 -0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 -0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 0.00000 -0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 -0.00000 0.00000 -0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 0.00000 2.64727 R37 2.64883 0.00000 -0.00000 0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 -0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 -0.00000 0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 -0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 -0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 -0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 -0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 A1 1.55443 0.00000 -0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 -0.00000 0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 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0.00000 3.13505 D77 -3.13205 -0.00000 0.00001 -0.00000 0.00001 -3.13205 D78 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D79 -3.09288 0.00000 0.00005 -0.00000 0.00005 -3.09283 D80 0.04952 0.00000 0.00005 -0.00000 0.00005 0.04957 D81 0.05900 0.00000 0.00005 -0.00000 0.00005 0.05905 D82 -3.08178 0.00000 0.00005 -0.00000 0.00005 -3.08173 D83 -3.13860 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13886 -0.00000 0.00000 -0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 -0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 -0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 -0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.534318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200645 5.357080 7.722682 2 9 0 -0.350341 7.417655 1.470770 3 9 0 2.953032 10.149578 4.813949 4 8 0 2.730531 5.925536 5.047787 5 1 0 1.785881 5.732426 4.980421 6 7 0 5.157765 6.088629 1.631120 7 7 0 4.905909 8.150348 2.525097 8 7 0 4.746084 7.199322 3.470541 9 7 0 1.883085 7.727618 8.746275 10 7 0 -0.105878 9.147196 15.942155 11 6 0 5.151222 7.434042 1.443924 12 6 0 4.894567 5.980238 2.920172 13 6 0 4.414742 7.548959 4.827986 14 6 0 2.915065 7.316998 5.135232 15 6 0 2.014599 8.094473 4.123521 16 6 0 1.193857 7.391046 3.236699 17 6 0 0.433590 8.105345 2.323401 18 6 0 0.416616 9.500906 2.307424 19 6 0 1.256340 10.198341 3.160845 20 6 0 2.045554 9.486266 4.024509 21 6 0 2.563441 7.842088 6.471010 22 6 0 2.206556 7.121616 7.593472 23 6 0 1.769031 5.504591 9.340602 24 6 0 1.643035 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069404 6.427815 12.128632 27 6 0 0.715329 6.893326 13.384763 28 6 0 0.558092 8.269109 13.595886 29 6 0 0.758915 9.171611 12.542472 30 6 0 1.112236 8.695749 11.291224 31 6 0 0.191971 8.753364 14.890236 32 1 0 5.338790 7.900894 0.486259 33 1 0 4.803968 5.067573 3.491061 34 1 0 1.168698 6.308300 3.199128 35 1 0 -0.299787 9.996148 1.651421 36 1 0 2.577590 8.920122 6.596197 37 1 0 1.618286 4.621557 9.947181 38 1 0 1.190622 5.359522 11.987067 39 1 0 0.561347 6.197747 14.202199 40 1 0 0.636800 10.236144 12.709736 41 1 0 1.268971 9.385413 10.469566 42 1 0 4.668682 8.597146 4.970088 43 1 0 4.999636 6.932023 5.514434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059738 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440844 4.571781 0.966537 0.000000 6 N 6.810789 5.668443 5.610931 4.194243 4.765952 7 N 6.491201 5.410786 3.612409 4.005749 4.648607 8 N 5.287137 5.479079 3.704564 2.858792 3.632400 9 N 2.601545 7.616905 4.740660 4.200533 4.262850 10 N 9.340491 14.576421 11.584414 11.709465 11.636108 11 C 7.241717 5.501653 4.854199 4.595994 5.169896 12 C 5.541628 5.628143 4.973866 3.035258 3.737642 13 C 4.252743 5.830450 2.983288 2.349550 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525692 3.617749 2.362372 2.463963 2.523065 16 C 5.027393 2.346010 3.632067 2.790900 2.478322 17 C 6.310917 1.347013 4.090148 4.177294 3.810406 18 C 7.048338 2.372372 3.624478 5.064293 4.818842 19 C 6.718622 3.629048 2.369366 4.898026 4.851358 20 C 5.545332 4.067068 1.373577 3.767637 3.882333 21 C 2.805988 5.802815 2.867427 2.393043 2.697615 22 C 1.769270 6.641750 4.177502 2.861061 2.989122 23 C 1.680987 8.371726 6.593053 4.419269 4.366161 24 C 2.560208 8.510916 6.059649 4.890892 4.877309 25 C 3.989391 9.733930 7.067454 6.350243 6.312804 26 C 4.673176 10.797475 8.420460 7.290404 7.217605 27 C 6.051891 11.973045 9.437655 8.631503 8.551417 28 C 6.758137 12.188874 9.294854 9.125888 9.064682 29 C 6.313447 11.264520 8.093246 8.402059 8.370619 30 C 5.006579 10.010693 6.888921 7.019506 7.004378 31 C 8.181891 13.496677 10.540608 10.550578 10.481938 32 H 8.287626 5.793876 5.429302 5.613607 6.125595 33 H 4.976718 6.014263 5.568013 2.731050 3.430609 34 H 4.736272 2.554480 4.532870 2.450178 1.971181 35 H 8.039485 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090993 2.197482 3.374687 3.660456 37 H 2.414236 9.140198 7.660982 5.190522 5.092232 38 H 4.382367 10.826033 8.803656 7.130590 7.041767 39 H 6.736332 12.822193 10.463095 9.411839 9.314354 40 H 7.149936 11.628958 8.228965 9.037174 9.019211 41 H 4.963955 9.352677 5.950295 6.595650 6.613790 42 H 4.915893 6.231133 2.319026 3.301511 4.064145 43 H 3.897583 6.723787 3.877103 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002202 6.929590 6.025714 0.000000 10 N 15.552057 14.357199 13.523199 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787181 14.304059 13 C 3.592297 2.430270 1.440379 4.668425 12.104343 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484970 3.304203 2.947658 4.639152 12.053413 16 C 4.470653 3.855159 3.565075 5.562709 12.891934 17 C 5.183070 4.477091 4.553506 6.595227 13.669197 18 C 5.880434 4.693095 5.039288 6.837680 13.649322 19 C 5.869489 4.232943 4.611762 6.139569 12.896606 20 C 5.192119 3.494931 3.581879 5.041261 12.115028 21 C 5.764518 4.599175 3.765620 2.377565 9.926286 22 C 6.732483 5.833800 4.842912 1.341949 8.896676 23 C 8.441607 7.955573 6.796512 2.303928 7.769451 24 C 8.857451 8.011281 6.991077 1.335947 6.853958 25 C 10.280559 9.321503 8.355863 2.435663 5.383672 26 C 11.270647 10.483977 9.437994 3.713745 4.829004 27 C 12.590906 11.707836 10.706654 4.855438 3.506360 28 C 13.002581 11.894536 11.009375 5.056437 2.591693 29 C 12.161919 10.889828 10.103830 4.214261 3.508034 30 C 10.792635 9.567361 8.752555 2.829885 4.828951 31 C 14.407084 13.246943 12.392111 6.454477 1.162047 32 H 2.151227 2.099160 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574547 13.992128 34 H 4.291801 4.220688 3.696658 5.770239 13.117493 35 H 6.712227 5.591919 6.049153 7.761965 14.317241 36 H 6.271096 4.752629 4.175314 2.554845 9.726227 37 H 9.156260 8.851451 7.640345 3.340646 7.706741 38 H 11.113751 10.541393 9.410494 4.073098 5.627620 39 H 13.385477 12.611209 11.562165 5.818471 3.488823 40 H 12.663993 11.238448 10.557994 4.853345 3.490833 41 H 10.203412 8.824245 8.115150 2.468836 5.647671 42 H 4.204827 2.496776 2.051474 4.772338 11.978532 43 H 3.976989 3.229433 2.076833 4.559677 11.819925 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548301 0.000000 15 C 4.177895 3.769914 2.560184 1.561687 0.000000 16 C 4.344724 3.973138 3.596002 2.563682 1.398170 17 C 4.845635 4.977201 4.736252 3.832180 2.395859 18 C 5.237753 5.729101 5.113544 4.359839 2.798179 19 C 5.075359 5.575573 4.446806 3.866745 2.434741 20 C 4.529483 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637789 2.492542 1.477722 2.423970 22 C 6.825364 5.510706 3.564634 2.565756 3.608858 23 C 8.804517 7.156615 5.616310 4.720524 5.829728 24 C 9.012896 7.592366 5.670566 4.786021 5.750348 25 C 10.377930 9.017951 6.991406 6.156783 7.027239 26 C 11.482016 9.981379 8.108494 7.287301 8.231218 27 C 12.749634 11.305195 9.345264 8.548281 9.428758 28 C 13.017847 11.747971 9.605646 8.834280 9.585281 29 C 12.061894 10.948842 8.689728 7.934468 8.579960 30 C 10.717957 9.578859 7.348137 6.561050 7.249259 31 C 14.392292 13.156256 10.978673 10.229296 10.939756 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495390 3.750672 3.837866 2.795669 2.181849 35 H 6.026686 6.687195 6.189190 5.445186 3.883816 36 H 5.947935 5.246376 2.895131 2.195067 2.666980 37 H 9.627933 7.871398 6.526563 5.665854 6.792145 38 H 11.451980 9.813923 8.151137 7.331649 8.366258 39 H 13.615027 12.087524 10.224984 9.434119 10.358053 40 H 12.455934 11.492470 9.144167 8.431193 8.955902 41 H 10.017082 9.040659 6.715345 5.953410 6.518802 42 H 3.744261 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765344 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541181 4.669928 4.969505 4.268212 2.992807 22 C 4.481029 5.646661 6.066894 5.478808 4.284272 23 C 6.414605 7.601870 8.201533 7.777117 6.647635 24 C 6.526737 7.604433 7.972056 7.378913 6.293452 25 C 7.832302 8.819819 9.068321 8.414720 7.409747 26 C 8.944818 9.967995 10.311456 9.730006 8.716868 27 C 10.171525 11.131133 11.384030 10.758454 9.803428 28 C 10.415754 11.274362 11.356351 10.634828 9.762442 29 C 9.484566 10.279698 10.246063 9.450743 8.620334 30 C 8.159918 9.012823 9.046591 8.269317 7.368931 31 C 11.775593 12.585851 12.606999 11.865895 11.047033 32 H 5.000534 5.241934 5.486755 5.394263 5.087044 33 H 4.300713 5.449008 6.348566 6.246558 5.236245 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896305 2.686478 37 H 7.271917 8.465360 9.144285 8.791240 7.676328 38 H 8.983098 10.074676 10.556782 10.065819 9.009066 39 H 11.048358 12.031671 12.345747 11.764322 10.798269 40 H 9.906730 10.604601 10.430586 9.569043 8.830632 41 H 7.503166 8.288332 8.207338 7.353803 6.492458 42 H 4.066168 5.018250 5.097708 4.181061 2.926680 43 H 4.459005 5.692816 6.155334 5.497316 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971856 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691926 4.221626 32 H 6.597216 7.805807 9.843009 10.006241 11.351957 33 H 4.647364 5.272136 6.604465 7.213975 8.658970 34 H 3.873374 4.587907 6.222865 6.566107 7.934731 35 H 6.005538 7.060641 9.142078 8.880139 9.914651 36 H 1.085371 2.089700 4.455489 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202795 4.841568 2.712818 2.746668 2.167436 39 H 8.153743 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477271 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888624 6.088782 5.900620 7.096790 43 H 2.770975 3.487067 5.207104 5.385789 6.700978 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487692 13.739104 13.958974 12.959254 11.629394 33 H 9.508147 10.859820 11.418616 10.730034 9.361361 34 H 8.930856 10.212491 10.597650 9.780826 8.437127 35 H 11.152561 12.179051 12.099126 10.973409 9.829071 36 H 6.252523 7.325336 7.314221 6.223264 4.923503 37 H 2.884886 4.218203 5.267039 5.308206 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300936 9.451919 9.560803 8.541504 7.253605 43 H 7.710289 8.960964 9.317992 8.508396 7.182890 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837319 4.164441 0.000000 34 H 11.983920 5.223570 3.852248 0.000000 35 H 13.306109 6.127092 7.329628 4.260524 0.000000 36 H 8.631921 6.781917 5.425934 4.510729 5.821335 37 H 6.598484 10.682006 7.213113 6.970184 10.069006 38 H 4.576446 12.487372 9.237079 8.839035 11.425638 39 H 2.672267 14.623668 11.576079 11.020375 13.141211 40 H 2.674152 13.303213 11.360607 10.303521 11.100500 41 H 4.593663 10.882722 8.935294 7.895439 8.977398 42 H 10.884607 4.586778 3.829323 4.541477 6.136484 43 H 10.692828 5.131888 2.758351 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607801 2.211023 0.000000 39 H 8.326333 4.659042 2.450595 0.000000 40 H 6.547819 6.333926 4.960889 4.306018 0.000000 41 H 4.114847 4.805126 4.303109 4.959284 2.478254 42 H 2.668560 7.062697 8.474498 10.385528 8.879444 43 H 3.314974 6.034984 7.673092 9.783396 9.040129 41 42 43 41 H 0.000000 42 H 6.513344 0.000000 43 H 6.670106 1.782829 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): 0.3167415 0.0585091 0.0553886 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 2805.6459072146 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1520. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3462 1165. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1711 224. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 3 cycles NFock= 3 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 0.000000243 0.000000067 0.000000110 2 9 -0.000001516 -0.000000473 0.000000745 3 9 -0.000000587 -0.000000217 -0.000000468 4 8 -0.000000504 -0.000000179 -0.000000015 5 1 -0.000000565 -0.000000167 0.000000276 6 7 -0.000001504 -0.000000380 -0.000000611 7 7 -0.000001227 -0.000000265 -0.000000911 8 7 -0.000000970 -0.000000385 -0.000000585 9 7 0.000000521 0.000000223 0.000000030 10 7 0.000002550 0.000000823 0.000000472 11 6 -0.000001529 -0.000000663 -0.000000855 12 6 -0.000001101 -0.000000449 -0.000000796 13 6 -0.000000626 -0.000000184 -0.000000593 14 6 -0.000000477 -0.000000208 -0.000000187 15 6 -0.000000755 -0.000000174 0.000000019 16 6 -0.000001085 -0.000000399 0.000000250 17 6 -0.000001295 -0.000000348 0.000000403 18 6 -0.000001186 -0.000000220 0.000000420 19 6 -0.000001067 -0.000000782 0.000000011 20 6 -0.000000877 -0.000000013 -0.000000228 21 6 -0.000000109 -0.000000024 -0.000000176 22 6 0.000000177 0.000000044 0.000000071 23 6 0.000000666 0.000000206 0.000000365 24 6 0.000000785 0.000000236 0.000000254 25 6 0.000001162 0.000000399 0.000000281 26 6 0.000001455 0.000000468 0.000000414 27 6 0.000001812 0.000000554 0.000000468 28 6 0.000001893 0.000000607 0.000000352 29 6 0.000001605 0.000000544 0.000000222 30 6 0.000001248 0.000000402 0.000000189 31 6 0.000002221 0.000000768 0.000000549 32 1 -0.000001813 -0.000000589 -0.000000888 33 1 -0.000000974 -0.000000308 -0.000000496 34 1 -0.000001045 -0.000000351 0.000000398 35 1 -0.000001469 -0.000000497 0.000000488 36 1 -0.000000084 -0.000000001 -0.000000238 37 1 0.000000836 0.000000249 0.000000443 38 1 0.000001415 0.000000458 0.000000473 39 1 0.000002035 0.000000668 0.000000586 40 1 0.000001646 0.000000538 0.000000198 41 1 0.000001016 0.000000329 0.000000087 42 1 -0.000000538 -0.000000154 -0.000000797 43 1 -0.000000385 -0.000000150 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002550 RMS 0.000000795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000037 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= -4.27D-11 DEPred=-1.53D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.24171926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63156 0.36844 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 -0.00000 0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 -0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 -0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 -0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 -0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 -0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 0.00000 -0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 -0.00000 0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 0.00000 -0.00000 2.92587 R19 2.05570 0.00000 -0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 -0.00000 0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 0.00000 2.63740 R25 2.62008 0.00000 -0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 -0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 -0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 0.00000 2.04906 R42 2.64867 0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 A1 1.55443 0.00000 -0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 -0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 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-0.00360 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.813559D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200652 5.357080 7.722683 2 9 0 -0.350347 7.417647 1.470779 3 9 0 2.953030 10.149578 4.813947 4 8 0 2.730538 5.925535 5.047788 5 1 0 1.785889 5.732423 4.980423 6 7 0 5.157766 6.088635 1.631116 7 7 0 4.905907 8.150353 2.525093 8 7 0 4.746086 7.199326 3.470538 9 7 0 1.883089 7.727617 8.746275 10 7 0 -0.105885 9.147199 15.942151 11 6 0 5.151219 7.434047 1.443921 12 6 0 4.894570 5.980243 2.920169 13 6 0 4.414745 7.548963 4.827983 14 6 0 2.915069 7.316997 5.135232 15 6 0 2.014599 8.094470 4.123523 16 6 0 1.193856 7.391042 3.236704 17 6 0 0.433585 8.105338 2.323407 18 6 0 0.416608 9.500899 2.307430 19 6 0 1.256333 10.198336 3.160848 20 6 0 2.045551 9.486264 4.024510 21 6 0 2.563445 7.842088 6.471010 22 6 0 2.206561 7.121615 7.593472 23 6 0 1.769035 5.504590 9.340603 24 6 0 1.643037 6.851165 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069383 6.427815 12.128626 27 6 0 0.715306 6.893326 13.384757 28 6 0 0.558089 8.269111 13.595884 29 6 0 0.758933 9.171613 12.542475 30 6 0 1.112256 8.695751 11.291227 31 6 0 0.191966 8.753366 14.890233 32 1 0 5.338784 7.900899 0.486255 33 1 0 4.803975 5.067578 3.491058 34 1 0 1.168698 6.308295 3.199133 35 1 0 -0.299798 9.996140 1.651430 36 1 0 2.577593 8.920122 6.596197 37 1 0 1.618292 4.621556 9.947183 38 1 0 1.190584 5.359519 11.987059 39 1 0 0.561307 6.197746 14.202189 40 1 0 0.636833 10.236148 12.709742 41 1 0 1.269007 9.385415 10.469573 42 1 0 4.668683 8.597151 4.970085 43 1 0 4.999642 6.932028 5.514431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059734 0.000000 3 F 5.656399 5.436223 0.000000 4 O 2.785496 4.951085 4.236357 0.000000 5 H 2.798732 4.440843 4.571781 0.966537 0.000000 6 N 6.810791 5.668447 5.610929 4.194243 4.765952 7 N 6.491203 5.410789 3.612407 4.005749 4.648606 8 N 5.287139 5.479081 3.704562 2.858792 3.632399 9 N 2.601545 7.616899 4.740661 4.200533 4.262849 10 N 9.340491 14.576410 11.584414 11.709465 11.636107 11 C 7.241719 5.501656 4.854196 4.595994 5.169896 12 C 5.541631 5.628145 4.973865 3.035258 3.737642 13 C 4.252745 5.830452 2.983288 2.349549 3.199053 14 C 3.323638 4.909306 2.850996 1.406366 1.951894 15 C 4.525691 3.617749 2.362372 2.463963 2.523064 16 C 5.027390 2.346010 3.632067 2.790901 2.478321 17 C 6.310914 1.347013 4.090148 4.177294 3.810405 18 C 7.048334 2.372372 3.624478 5.064293 4.818841 19 C 6.718619 3.629048 2.369366 4.898026 4.851357 20 C 5.545331 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802814 2.867428 2.393043 2.697615 22 C 1.769270 6.641746 4.177503 2.861061 2.989121 23 C 1.680987 8.371720 6.593054 4.419270 4.366160 24 C 2.560208 8.510909 6.059650 4.890892 4.877308 25 C 3.989391 9.733922 7.067455 6.350244 6.312803 26 C 4.673177 10.797459 8.420462 7.290405 7.217600 27 C 6.051892 11.973028 9.437657 8.631503 8.551413 28 C 6.758138 12.188864 9.294854 9.125888 9.064681 29 C 6.313448 11.264518 8.093245 8.402059 8.370621 30 C 5.006579 10.010692 6.888920 7.019506 7.004380 31 C 8.181892 13.496666 10.540608 10.550578 10.481937 32 H 8.287628 5.793879 5.429300 5.613607 6.125594 33 H 4.976721 6.014265 5.568012 2.731051 3.430608 34 H 4.736269 2.554480 4.532870 2.450178 1.971179 35 H 8.039481 2.585308 4.539378 6.106391 5.797548 36 H 3.755838 6.090992 2.197483 3.374687 3.660457 37 H 2.414236 9.140191 7.660983 5.190523 5.092231 38 H 4.382367 10.826010 8.803659 7.130590 7.041760 39 H 6.736332 12.822171 10.463097 9.411840 9.314349 40 H 7.149936 11.628962 8.228963 9.037175 9.019214 41 H 4.963955 9.352685 5.950293 6.595650 6.613795 42 H 4.915896 6.231135 2.319025 3.301511 4.064145 43 H 3.897587 6.723788 3.877102 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002203 6.929591 6.025715 0.000000 10 N 15.552059 14.357200 13.523201 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005700 15.516788 12 C 1.320104 2.205808 1.345778 6.787183 14.304062 13 C 3.592297 2.430270 1.440379 4.668427 12.104345 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484970 3.304203 2.947659 4.639150 12.053409 16 C 4.470655 3.855161 3.565077 5.562705 12.891928 17 C 5.183072 4.477093 4.553507 6.595223 13.669188 18 C 5.880436 4.693096 5.039289 6.837676 13.649312 19 C 5.869489 4.232943 4.611762 6.139566 12.896599 20 C 5.192118 3.494931 3.581879 5.041259 12.115025 21 C 5.764518 4.599175 3.765620 2.377565 9.926286 22 C 6.732484 5.833801 4.842914 1.341949 8.896676 23 C 8.441610 7.955576 6.796515 2.303928 7.769451 24 C 8.857453 8.011283 6.991079 1.335947 6.853958 25 C 10.280562 9.321505 8.355865 2.435663 5.383672 26 C 11.270653 10.483983 9.438001 3.713746 4.829004 27 C 12.590911 11.707841 10.706660 4.855438 3.506360 28 C 13.002583 11.894538 11.009377 5.056436 2.591693 29 C 12.161917 10.889826 10.103828 4.214260 3.508034 30 C 10.792634 9.567358 8.752553 2.829885 4.828951 31 C 14.407086 13.246944 12.392113 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574549 13.992132 34 H 4.291804 4.220691 3.696661 5.770235 13.117487 35 H 6.712229 5.591921 6.049155 7.761959 14.317229 36 H 6.271095 4.752628 4.175314 2.554845 9.726226 37 H 9.156263 8.851453 7.640348 3.340646 7.706743 38 H 11.113761 10.541402 9.410505 4.073099 5.627620 39 H 13.385485 12.611217 11.562174 5.818472 3.488823 40 H 12.663989 11.238443 10.557989 4.853344 3.490833 41 H 10.203407 8.824238 8.115143 2.468835 5.647671 42 H 4.204827 2.496776 2.051474 4.772340 11.978534 43 H 3.976989 3.229433 2.076833 4.559680 11.819930 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317389 3.257583 1.548301 0.000000 15 C 4.177895 3.769914 2.560184 1.561687 0.000000 16 C 4.344726 3.973139 3.596003 2.563682 1.398170 17 C 4.845637 4.977202 4.736253 3.832180 2.395859 18 C 5.237754 5.729102 5.113545 4.359839 2.798180 19 C 5.075359 5.575573 4.446806 3.866745 2.434741 20 C 4.529482 4.650662 3.164140 2.587563 1.395654 21 C 5.668748 4.637789 2.492543 1.477722 2.423969 22 C 6.825365 5.510707 3.564636 2.565756 3.608857 23 C 8.804519 7.156618 5.616313 4.720525 5.829726 24 C 9.012898 7.592369 5.670569 4.786021 5.750346 25 C 10.377932 9.017954 6.991408 6.156783 7.027236 26 C 11.482022 9.981386 8.108502 7.287302 8.231213 27 C 12.749639 11.305202 9.345271 8.548282 9.428753 28 C 13.017849 11.747974 9.605649 8.834280 9.585278 29 C 12.061892 10.948841 8.689726 7.934468 8.579959 30 C 10.717955 9.578857 7.348134 6.561050 7.249259 31 C 14.392293 13.156258 10.978675 10.229295 10.939753 32 H 1.081783 3.132121 4.452899 5.275256 4.931267 33 H 3.148258 1.080315 2.845372 3.366179 4.164458 34 H 4.495393 3.750675 3.837867 2.795670 2.181849 35 H 6.026688 6.687196 6.189191 5.445187 3.883816 36 H 5.947934 5.246376 2.895131 2.195067 2.666980 37 H 9.627935 7.871401 6.526566 5.665854 6.792143 38 H 11.451989 9.813935 8.151149 7.331651 8.366251 39 H 13.615034 12.087533 10.224994 9.434120 10.358047 40 H 12.455929 11.492467 9.144162 8.431192 8.955902 41 H 10.017076 9.040653 6.715337 5.953408 6.518804 42 H 3.744261 3.331875 1.087831 2.177436 2.830816 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385596 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541180 4.669927 4.969503 4.268211 2.992807 22 C 4.481026 5.646658 6.066891 5.478805 4.284271 23 C 6.414601 7.601865 8.201528 7.777113 6.647633 24 C 6.526732 7.604427 7.972050 7.378909 6.293450 25 C 7.832297 8.819812 9.068314 8.414715 7.409744 26 C 8.944807 9.967981 10.311443 9.729997 8.716864 27 C 10.171515 11.131119 11.384017 10.758445 9.803423 28 C 10.415748 11.274354 11.356342 10.634822 9.762438 29 C 9.484565 10.279696 10.246061 9.450741 8.620332 30 C 8.159918 9.012823 9.046590 8.269316 7.368930 31 C 11.775587 12.585843 12.606990 11.865888 11.047029 32 H 5.000536 5.241937 5.486756 5.394263 5.087043 33 H 4.300714 5.449009 6.348567 6.246558 5.236244 34 H 1.083690 2.129941 3.399043 3.891216 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941955 4.849472 4.837425 3.896305 2.686478 37 H 7.271913 8.465354 9.144280 8.791237 7.676326 38 H 8.983084 10.074658 10.556765 10.065807 9.009061 39 H 11.048345 12.031653 12.345730 11.764311 10.798263 40 H 9.906732 10.604603 10.430588 9.569043 8.830632 41 H 7.503170 8.288338 8.207344 7.353807 6.492460 42 H 4.066169 5.018251 5.097709 4.181061 2.926680 43 H 4.459006 5.692816 6.155335 5.497316 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420468 0.000000 24 C 3.524351 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020051 4.726749 3.019095 2.506616 1.400876 27 C 7.219118 5.984558 4.403876 3.775226 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471985 5.548941 4.971856 3.755162 2.420694 30 C 5.105799 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621185 5.691926 4.221626 32 H 6.597216 7.805808 9.843011 10.006242 11.351959 33 H 4.647364 5.272137 6.604469 7.213979 8.658974 34 H 3.873373 4.587904 6.222861 6.566103 7.934725 35 H 6.005536 7.060638 9.142072 8.880132 9.914643 36 H 1.085371 2.089700 4.455489 3.866105 4.926004 37 H 4.832071 3.483721 1.081856 2.240736 2.943589 38 H 6.202797 4.841569 2.712818 2.746668 2.167436 39 H 8.153744 6.872811 5.057084 4.651610 3.403793 40 H 6.954504 6.191976 5.917822 4.623419 3.405013 41 H 4.477269 3.778327 4.072518 2.667565 2.149516 42 H 2.693496 3.888625 6.088785 5.900623 7.096793 43 H 2.770976 3.487070 5.207109 5.385794 6.700983 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487697 13.739109 13.958975 12.959251 11.629392 33 H 9.508155 10.859828 11.418619 10.730034 9.361360 34 H 8.930845 10.212481 10.597645 9.780825 8.437127 35 H 11.152545 12.179034 12.099115 10.973406 9.829069 36 H 6.252524 7.325337 7.314221 6.223262 4.923501 37 H 2.884886 4.218204 5.267040 5.308208 4.319907 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397014 3.874970 3.394902 2.145416 1.084123 42 H 8.300945 9.451926 9.560805 8.541501 7.253601 43 H 7.710302 8.960975 9.317997 8.508394 7.182887 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837323 4.164441 0.000000 34 H 11.983914 5.223572 3.852251 0.000000 35 H 13.306098 6.127094 7.329629 4.260524 0.000000 36 H 8.631920 6.781916 5.425934 4.510728 5.821334 37 H 6.598485 10.682008 7.213117 6.970179 10.068999 38 H 4.576445 12.487380 9.237091 8.839021 11.425617 39 H 2.672267 14.623675 11.576089 11.020362 13.141189 40 H 2.674152 13.303208 11.360604 10.303523 11.100502 41 H 4.593663 10.882716 8.935289 7.895443 8.977405 42 H 10.884610 4.586778 3.829323 4.541478 6.136485 43 H 10.692833 5.131888 2.758351 4.519488 7.238482 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607804 2.211022 0.000000 39 H 8.326335 4.659042 2.450595 0.000000 40 H 6.547816 6.333928 4.960889 4.306018 0.000000 41 H 4.114843 4.805127 4.303109 4.959284 2.478254 42 H 2.668559 7.062700 8.474512 10.385539 8.879437 43 H 3.314974 6.034989 7.673110 9.783411 9.040122 41 42 43 41 H 0.000000 42 H 6.513334 0.000000 43 H 6.670096 1.782829 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): 0.3167413 0.0585091 0.0553886 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 2805.6459296207 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3485 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2835 2589. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 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 0.000000211 0.000000074 0.000000219 2 9 -0.000001536 -0.000000494 0.000000708 3 9 -0.000000585 -0.000000193 -0.000000448 4 8 -0.000000553 -0.000000159 -0.000000009 5 1 -0.000000526 -0.000000172 0.000000276 6 7 -0.000001466 -0.000000572 -0.000000739 7 7 -0.000001251 -0.000000453 -0.000000786 8 7 -0.000000949 -0.000000313 -0.000000764 9 7 0.000000511 0.000000121 0.000000098 10 7 0.000002538 0.000000842 0.000000529 11 6 -0.000001545 -0.000000415 -0.000000787 12 6 -0.000001163 -0.000000339 -0.000000534 13 6 -0.000000554 -0.000000182 -0.000000633 14 6 -0.000000524 -0.000000187 -0.000000163 15 6 -0.000000805 -0.000000244 -0.000000026 16 6 -0.000001003 -0.000000285 0.000000307 17 6 -0.000001282 -0.000000480 0.000000471 18 6 -0.000001350 -0.000000522 0.000000256 19 6 -0.000000992 -0.000000094 0.000000063 20 6 -0.000000777 -0.000000410 -0.000000111 21 6 -0.000000137 -0.000000053 -0.000000096 22 6 0.000000207 0.000000100 -0.000000018 23 6 0.000000684 0.000000229 0.000000279 24 6 0.000000802 0.000000295 0.000000195 25 6 0.000001167 0.000000366 0.000000270 26 6 0.000001471 0.000000476 0.000000419 27 6 0.000001826 0.000000655 0.000000478 28 6 0.000001875 0.000000633 0.000000412 29 6 0.000001567 0.000000481 0.000000301 30 6 0.000001221 0.000000410 0.000000208 31 6 0.000002282 0.000000688 0.000000328 32 1 -0.000001799 -0.000000595 -0.000000945 33 1 -0.000000970 -0.000000320 -0.000000523 34 1 -0.000001050 -0.000000329 0.000000397 35 1 -0.000001486 -0.000000452 0.000000450 36 1 -0.000000081 -0.000000059 -0.000000243 37 1 0.000000846 0.000000296 0.000000409 38 1 0.000001431 0.000000476 0.000000479 39 1 0.000002060 0.000000668 0.000000572 40 1 0.000001634 0.000000522 0.000000176 41 1 0.000000998 0.000000327 0.000000080 42 1 -0.000000544 -0.000000207 -0.000000801 43 1 -0.000000403 -0.000000127 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002538 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000027 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= 1.86D-11 DEPred=-3.81D-12 R=-4.89D+00 Trust test=-4.89D+00 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-9.82684557D-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= 8.86365015D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 -0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93545 0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 -0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A33 2.06355 0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 -0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23402 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 -0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 -0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 -0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 -0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08080 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00001 -0.00001 3.13744 D5 -2.86443 0.00000 0.00000 -0.00001 -0.00001 -2.86443 D6 -0.76029 -0.00000 0.00000 -0.00001 -0.00001 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 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0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16569 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00001 -0.00001 -0.04184 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00501 -0.00000 0.00000 -0.00001 -0.00001 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00001 -0.00001 1.01786 D45 0.10031 0.00000 0.00000 0.00001 0.00001 0.10032 D46 -3.03404 0.00000 0.00000 0.00001 0.00001 -3.03404 D47 -1.94737 0.00000 0.00000 0.00001 0.00001 -1.94736 D48 1.20146 0.00000 0.00000 0.00001 0.00001 1.20147 D49 2.23809 0.00000 0.00000 0.00001 0.00001 2.23810 D50 -0.89627 0.00000 0.00000 0.00001 0.00001 -0.89626 D51 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10972 D52 -0.02717 0.00000 0.00000 0.00000 0.00000 -0.02717 D53 -0.02177 0.00000 0.00000 -0.00000 -0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 -0.00000 -0.00000 3.06078 D55 0.05296 -0.00000 0.00000 -0.00000 -0.00000 0.05296 D56 -3.12592 -0.00000 0.00000 -0.00000 -0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 0.00000 0.00000 -3.03383 D58 0.07048 -0.00000 0.00000 -0.00000 -0.00000 0.07048 D59 3.13790 -0.00000 0.00000 0.00000 0.00000 3.13790 D60 -0.05413 0.00000 0.00000 0.00000 0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 0.00000 0.00000 0.05299 D62 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13903 D63 -3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 0.00000 0.00000 -0.00000 -0.00000 0.08536 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05060 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06273 0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00001 -0.00001 0.08284 D72 -3.11796 -0.00000 0.00000 -0.00001 -0.00001 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00000 -0.00000 0.01650 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13205 0.00000 0.00000 0.00001 0.00001 -3.13204 D78 -0.00020 0.00000 0.00000 0.00001 0.00001 -0.00019 D79 -3.09285 0.00000 0.00000 0.00007 0.00007 -3.09278 D80 0.04955 0.00000 0.00000 0.00007 0.00007 0.04962 D81 0.05903 0.00000 0.00000 0.00007 0.00007 0.05910 D82 -3.08175 0.00000 0.00000 0.00007 0.00007 -3.08168 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-9.797199D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200624 5.357082 7.722678 2 9 0 -0.350321 7.417679 1.470740 3 9 0 2.953035 10.149579 4.813954 4 8 0 2.730507 5.925538 5.047784 5 1 0 1.785855 5.732435 4.980417 6 7 0 5.157763 6.088615 1.631132 7 7 0 4.905916 8.150335 2.525107 8 7 0 4.746080 7.199310 3.470551 9 7 0 1.883075 7.727620 8.746275 10 7 0 -0.105858 9.147188 15.942166 11 6 0 5.151230 7.434028 1.443936 12 6 0 4.894559 5.980225 2.920183 13 6 0 4.414731 7.548949 4.827994 14 6 0 2.915050 7.316998 5.135231 15 6 0 2.014598 8.094480 4.123513 16 6 0 1.193860 7.391060 3.236683 17 6 0 0.433606 8.105363 2.323379 18 6 0 0.416640 9.500925 2.307404 19 6 0 1.256360 10.198354 3.160833 20 6 0 2.045561 9.486273 4.024504 21 6 0 2.563425 7.842090 6.471008 22 6 0 2.206540 7.121618 7.593470 23 6 0 1.769017 5.504592 9.340600 24 6 0 1.643027 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068316 26 6 0 1.069464 6.427818 12.128648 27 6 0 0.715394 6.893327 13.384782 28 6 0 0.558102 8.269105 13.595893 29 6 0 0.758865 9.171605 12.542466 30 6 0 1.112181 8.695745 11.291215 31 6 0 0.191987 8.753357 14.890245 32 1 0 5.338806 7.900878 0.486272 33 1 0 4.803951 5.067561 3.491071 34 1 0 1.168696 6.308313 3.199110 35 1 0 -0.299753 9.996172 1.651393 36 1 0 2.577577 8.920124 6.596196 37 1 0 1.618267 4.621559 9.947180 38 1 0 1.190729 5.359528 11.987093 39 1 0 0.561460 6.197750 14.202228 40 1 0 0.636707 10.236134 12.709720 41 1 0 1.268870 9.385406 10.469547 42 1 0 4.668678 8.597135 4.970098 43 1 0 4.999617 6.932008 5.514445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059754 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440848 4.571781 0.966537 0.000000 6 N 6.810782 5.668433 5.610937 4.194243 4.765956 7 N 6.491195 5.410777 3.612415 4.005749 4.648609 8 N 5.287129 5.479072 3.704569 2.858792 3.632402 9 N 2.601545 7.616924 4.740659 4.200533 4.262851 10 N 9.340490 14.576458 11.584417 11.709464 11.636110 11 C 7.241711 5.501641 4.854204 4.595994 5.169899 12 C 5.541620 5.628137 4.973871 3.035259 3.737646 13 C 4.252735 5.830447 2.983291 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525698 3.617749 2.362372 2.463963 2.523066 16 C 5.027404 2.346010 3.632067 2.790900 2.478326 17 C 6.310930 1.347013 4.090148 4.177293 3.810409 18 C 7.048350 2.372372 3.624479 5.064292 4.818844 19 C 6.718630 3.629048 2.369366 4.898025 4.851359 20 C 5.545337 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802821 2.867426 2.393043 2.697614 22 C 1.769270 6.641763 4.177501 2.861060 2.989122 23 C 1.680987 8.371750 6.593051 4.419268 4.366165 24 C 2.560208 8.510941 6.059647 4.890891 4.877312 25 C 3.989390 9.733959 7.067453 6.350243 6.312806 26 C 4.673175 10.797528 8.420457 7.290403 7.217616 27 C 6.051890 11.973099 9.437653 8.631502 8.551427 28 C 6.758136 12.188909 9.294855 9.125887 9.064684 29 C 6.313447 11.264532 8.093251 8.402058 8.370614 30 C 5.006579 10.010699 6.888925 7.019505 7.004371 31 C 8.181890 13.496713 10.540610 10.550577 10.481941 32 H 8.287620 5.793861 5.429308 5.613607 6.125597 33 H 4.976709 6.014260 5.568018 2.731053 3.430614 34 H 4.736284 2.554481 4.532870 2.450176 1.971186 35 H 8.039499 2.585308 4.539378 6.106390 5.797552 36 H 3.755838 6.090996 2.197479 3.374687 3.660454 37 H 2.414237 9.140223 7.660980 5.190522 5.092236 38 H 4.382365 10.826103 8.803649 7.130588 7.041786 39 H 6.736330 12.822261 10.463091 9.411839 9.314369 40 H 7.149936 11.628955 8.228973 9.037174 9.019201 41 H 4.963955 9.352660 5.950302 6.595649 6.613775 42 H 4.915886 6.231130 2.319029 3.301511 4.064145 43 H 3.897570 6.723784 3.877105 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929587 6.025709 0.000000 10 N 15.552050 14.357195 13.523192 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516783 12 C 1.320105 2.205808 1.345778 6.787177 14.304051 13 C 3.592297 2.430270 1.440379 4.668418 12.104335 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484969 3.304201 2.947658 4.639160 12.053426 16 C 4.470647 3.855152 3.565070 5.562723 12.891956 17 C 5.183063 4.477083 4.553501 6.595244 13.669228 18 C 5.880430 4.693089 5.039285 6.837697 13.649354 19 C 5.869488 4.232941 4.611761 6.139581 12.896630 20 C 5.192120 3.494932 3.581880 5.041268 12.115042 21 C 5.764518 4.599175 3.765620 2.377565 9.926287 22 C 6.732480 5.833797 4.842908 1.341949 8.896676 23 C 8.441598 7.955566 6.796503 2.303928 7.769449 24 C 8.857444 8.011275 6.991068 1.335947 6.853958 25 C 10.280552 9.321497 8.355855 2.435663 5.383671 26 C 11.270629 10.483960 9.437974 3.713744 4.829004 27 C 12.590889 11.707821 10.706635 4.855437 3.506360 28 C 13.002573 11.894531 11.009367 5.056437 2.591693 29 C 12.161922 10.889835 10.103835 4.214263 3.508034 30 C 10.792639 9.567368 8.752561 2.829888 4.828951 31 C 14.407076 13.246939 12.392104 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955430 16.434181 33 H 2.151071 3.232179 2.132633 6.574541 13.992117 34 H 4.291792 4.220679 3.696651 5.770252 13.117514 35 H 6.712220 5.591912 6.049149 7.761985 14.317281 36 H 6.271097 4.752631 4.175316 2.554846 9.726229 37 H 9.156251 8.851444 7.640336 3.340646 7.706737 38 H 11.113723 10.541365 9.410462 4.073095 5.627621 39 H 13.385453 12.611187 11.562139 5.818470 3.488823 40 H 12.664003 11.238463 10.558006 4.853347 3.490832 41 H 10.203426 8.824263 8.115168 2.468840 5.647671 42 H 4.204827 2.496776 2.051474 4.772332 11.978523 43 H 3.976989 3.229433 2.076833 4.559666 11.819909 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769915 2.560183 1.561687 0.000000 16 C 4.344717 3.973134 3.595999 2.563681 1.398169 17 C 4.845626 4.977197 4.736249 3.832179 2.395859 18 C 5.237746 5.729099 5.113542 4.359839 2.798180 19 C 5.075357 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650665 3.164141 2.587562 1.395654 21 C 5.668747 4.637789 2.492541 1.477722 2.423973 22 C 6.825361 5.510702 3.564629 2.565755 3.608864 23 C 8.804509 7.156605 5.616299 4.720523 5.829736 24 C 9.012890 7.592358 5.670557 4.786020 5.750357 25 C 10.377925 9.017942 6.991396 6.156783 7.027250 26 C 11.482000 9.981359 8.108471 7.287298 8.231234 27 C 12.749619 11.305176 9.345243 8.548279 9.428775 28 C 13.017842 11.747962 9.605637 8.834281 9.585293 29 C 12.061899 10.948845 8.689733 7.934471 8.579966 30 C 10.717963 9.578862 7.348143 6.561053 7.249263 31 C 14.392287 13.156247 10.978664 10.229296 10.939768 32 H 1.081783 3.132121 4.452899 5.275255 4.931264 33 H 3.148258 1.080315 2.845372 3.366181 4.164459 34 H 4.495380 3.750666 3.837862 2.795668 2.181849 35 H 6.026678 6.687192 6.189188 5.445186 3.883816 36 H 5.947936 5.246378 2.895133 2.195067 2.666982 37 H 9.627926 7.871388 6.526553 5.665853 6.792154 38 H 11.451954 9.813892 8.151101 7.331643 8.366278 39 H 13.615005 12.087498 10.224955 9.434116 10.358074 40 H 12.455947 11.492481 9.144181 8.431198 8.955904 41 H 10.017097 9.040673 6.715366 5.953415 6.518799 42 H 3.744261 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541185 4.669933 4.969509 4.268215 2.992809 22 C 4.481039 5.646673 6.066905 5.478815 4.284277 23 C 6.414621 7.601890 8.201552 7.777129 6.647641 24 C 6.526753 7.604454 7.972076 7.378927 6.293460 25 C 7.832321 8.819843 9.068346 8.414738 7.409757 26 C 8.944850 9.968038 10.311498 9.730035 8.716883 27 C 10.171557 11.131176 11.384073 10.758484 9.803444 28 C 10.415775 11.274391 11.356380 10.634850 9.762454 29 C 9.484574 10.279709 10.246076 9.450754 8.620341 30 C 8.159924 9.012830 9.046599 8.269325 7.368936 31 C 11.775615 12.585881 12.607030 11.865918 11.047046 32 H 5.000525 5.241924 5.486747 5.394260 5.087045 33 H 4.300711 5.449006 6.348566 6.246559 5.236247 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941958 4.849476 4.837429 3.896307 2.686478 37 H 7.271934 8.465380 9.144304 8.791253 7.676335 38 H 8.983139 10.074732 10.556835 10.065853 9.009083 39 H 11.048398 12.031725 12.345800 11.764358 10.798287 40 H 9.906730 10.604599 10.430587 9.569046 8.830637 41 H 7.503156 8.288319 8.207327 7.353797 6.492457 42 H 4.066166 5.018247 5.097706 4.181060 2.926680 43 H 4.459003 5.692813 6.155333 5.497316 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743638 6.621182 5.691925 4.221625 32 H 6.597216 7.805805 9.843003 10.006236 11.351953 33 H 4.647364 5.272131 6.604454 7.213966 8.658960 34 H 3.873378 4.587917 6.222882 6.566124 7.934749 35 H 6.005543 7.060654 9.142100 8.880164 9.914681 36 H 1.085370 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202789 4.841565 2.712818 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954511 6.191979 5.917819 4.623419 3.405013 41 H 4.477277 3.778330 4.072516 2.667565 2.149516 42 H 2.693495 3.888618 6.088772 5.900610 7.096780 43 H 2.770973 3.487058 5.207087 5.385774 6.700962 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487678 13.739092 13.958971 12.959260 11.629400 33 H 9.508124 10.859799 11.418605 10.730035 9.361363 34 H 8.930889 10.212523 10.597671 9.780833 8.437131 35 H 11.152612 12.179104 12.099163 10.973424 9.829081 36 H 6.252521 7.325335 7.314223 6.223270 4.923508 37 H 2.884885 4.218201 5.267034 5.308201 4.319901 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300910 9.451895 9.560794 8.541511 7.253614 43 H 7.710252 8.960930 9.317976 8.508399 7.182896 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837308 4.164441 0.000000 34 H 11.983941 5.223559 3.852244 0.000000 35 H 13.306148 6.127081 7.329626 4.260525 0.000000 36 H 8.631923 6.781918 5.425936 4.510731 5.821338 37 H 6.598479 10.681999 7.213102 6.970201 10.069029 38 H 4.576446 12.487348 9.237045 8.839079 11.425703 39 H 2.672267 14.623649 11.576050 11.020416 13.141277 40 H 2.674152 13.303227 11.360615 10.303519 11.100501 41 H 4.593662 10.882737 8.935307 7.895428 8.977385 42 H 10.884598 4.586778 3.829322 4.541473 6.136482 43 H 10.692812 5.131888 2.758349 4.519483 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607795 2.211025 0.000000 39 H 8.326330 4.659040 2.450596 0.000000 40 H 6.547827 6.333920 4.960889 4.306018 0.000000 41 H 4.114857 4.805121 4.303109 4.959284 2.478255 42 H 2.668561 7.062687 8.474458 10.385495 8.879463 43 H 3.314975 6.034968 7.673036 9.783350 9.040145 41 42 43 41 H 0.000000 42 H 6.513371 0.000000 43 H 6.670132 1.782829 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): 0.3167421 0.0585090 0.0553885 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 2805.6456868285 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2027 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2989 859. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 Conv=0.58D-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 0.000000197 0.000000069 0.000000201 2 9 -0.000001533 -0.000000492 0.000000707 3 9 -0.000000642 -0.000000229 -0.000000474 4 8 -0.000000522 -0.000000177 -0.000000016 5 1 -0.000000549 -0.000000175 0.000000279 6 7 -0.000001329 -0.000000528 -0.000000721 7 7 -0.000001396 -0.000000431 -0.000000828 8 7 -0.000000760 -0.000000302 -0.000000697 9 7 0.000000519 0.000000171 0.000000048 10 7 0.000002554 0.000000828 0.000000493 11 6 -0.000001535 -0.000000492 -0.000000775 12 6 -0.000001395 -0.000000334 -0.000000650 13 6 -0.000000582 -0.000000195 -0.000000640 14 6 -0.000000476 -0.000000148 -0.000000174 15 6 -0.000000797 -0.000000264 0.000000000 16 6 -0.000000996 -0.000000319 0.000000338 17 6 -0.000001296 -0.000000416 0.000000417 18 6 -0.000001310 -0.000000431 0.000000324 19 6 -0.000001063 -0.000000267 0.000000025 20 6 -0.000000688 -0.000000283 -0.000000136 21 6 -0.000000112 -0.000000024 -0.000000191 22 6 0.000000170 0.000000027 0.000000091 23 6 0.000000712 0.000000252 0.000000260 24 6 0.000000789 0.000000239 0.000000251 25 6 0.000001160 0.000000395 0.000000245 26 6 0.000001470 0.000000478 0.000000379 27 6 0.000001808 0.000000585 0.000000484 28 6 0.000001888 0.000000606 0.000000402 29 6 0.000001602 0.000000532 0.000000242 30 6 0.000001251 0.000000376 0.000000177 31 6 0.000002226 0.000000742 0.000000482 32 1 -0.000001798 -0.000000605 -0.000000920 33 1 -0.000000971 -0.000000325 -0.000000511 34 1 -0.000001056 -0.000000334 0.000000398 35 1 -0.000001470 -0.000000468 0.000000477 36 1 -0.000000085 -0.000000030 -0.000000226 37 1 0.000000849 0.000000276 0.000000409 38 1 0.000001403 0.000000471 0.000000489 39 1 0.000002043 0.000000666 0.000000578 40 1 0.000001643 0.000000538 0.000000188 41 1 0.000001011 0.000000329 0.000000092 42 1 -0.000000538 -0.000000182 -0.000000800 43 1 -0.000000391 -0.000000131 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002554 RMS 0.000000793 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 0.000000022 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= -1.59D-11 DEPred=-9.80D-12 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-8.43300460D-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= 8.86365009D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 -0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 -0.00000 -0.00000 1.84575 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 -0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 -0.00000 0.00000 0.00000 0.00000 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08536 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01650 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09278 -0.00000 0.00000 -0.00005 -0.00005 -3.09282 D80 0.04962 -0.00000 0.00000 -0.00004 -0.00004 0.04957 D81 0.05910 -0.00000 0.00000 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0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.898807D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200644 5.357081 7.722681 2 9 0 -0.350339 7.417658 1.470767 3 9 0 2.953031 10.149578 4.813950 4 8 0 2.730529 5.925537 5.047786 5 1 0 1.785879 5.732427 4.980421 6 7 0 5.157765 6.088626 1.631122 7 7 0 4.905910 8.150346 2.525097 8 7 0 4.746084 7.199321 3.470542 9 7 0 1.883085 7.727618 8.746275 10 7 0 -0.105876 9.147195 15.942156 11 6 0 5.151224 7.434039 1.443926 12 6 0 4.894564 5.980236 2.920174 13 6 0 4.414740 7.548959 4.827986 14 6 0 2.915063 7.316998 5.135232 15 6 0 2.014599 8.094474 4.123520 16 6 0 1.193857 7.391048 3.236698 17 6 0 0.433592 8.105347 2.323399 18 6 0 0.416618 9.500908 2.307423 19 6 0 1.256342 10.198343 3.160844 20 6 0 2.045555 9.486267 4.024508 21 6 0 2.563439 7.842089 6.471010 22 6 0 2.206555 7.121616 7.593472 23 6 0 1.769030 5.504591 9.340601 24 6 0 1.643035 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069410 6.427815 12.128633 27 6 0 0.715335 6.893326 13.384765 28 6 0 0.558093 8.269108 13.595886 29 6 0 0.758910 9.171610 12.542472 30 6 0 1.112231 8.695748 11.291223 31 6 0 0.191972 8.753363 14.890236 32 1 0 5.338794 7.900890 0.486261 33 1 0 4.803964 5.067572 3.491063 34 1 0 1.168697 6.308302 3.199126 35 1 0 -0.299784 9.996151 1.651419 36 1 0 2.577589 8.920123 6.596197 37 1 0 1.618286 4.621557 9.947181 38 1 0 1.190632 5.359522 11.987070 39 1 0 0.561357 6.197747 14.202202 40 1 0 0.636791 10.236143 12.709734 41 1 0 1.268962 9.385412 10.469564 42 1 0 4.668681 8.597147 4.970088 43 1 0 4.999634 6.932024 5.514435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059739 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236356 0.000000 5 H 2.798733 4.440844 4.571781 0.966537 0.000000 6 N 6.810786 5.668443 5.610933 4.194242 4.765952 7 N 6.491200 5.410785 3.612411 4.005749 4.648606 8 N 5.287135 5.479078 3.704565 2.858791 3.632399 9 N 2.601545 7.616907 4.740660 4.200533 4.262850 10 N 9.340491 14.576425 11.584414 11.709465 11.636108 11 C 7.241716 5.501652 4.854201 4.595993 5.169896 12 C 5.541625 5.628141 4.973867 3.035256 3.737641 13 C 4.252742 5.830450 2.983288 2.349549 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525693 3.617749 2.362372 2.463963 2.523065 16 C 5.027394 2.346010 3.632066 2.790900 2.478322 17 C 6.310918 1.347013 4.090148 4.177294 3.810406 18 C 7.048339 2.372372 3.624478 5.064292 4.818842 19 C 6.718623 3.629049 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641751 4.177502 2.861061 2.989122 23 C 1.680987 8.371729 6.593052 4.419268 4.366162 24 C 2.560208 8.510919 6.059648 4.890891 4.877309 25 C 3.989391 9.733933 7.067454 6.350243 6.312804 26 C 4.673176 10.797480 8.420459 7.290404 7.217605 27 C 6.051891 11.973050 9.437655 8.631502 8.551418 28 C 6.758137 12.188878 9.294854 9.125887 9.064682 29 C 6.313447 11.264521 8.093246 8.402058 8.370619 30 C 5.006579 10.010693 6.888921 7.019506 7.004377 31 C 8.181891 13.496680 10.540608 10.550578 10.481938 32 H 8.287625 5.793876 5.429305 5.613607 6.125595 33 H 4.976714 6.014261 5.568013 2.731048 3.430606 34 H 4.736273 2.554480 4.532870 2.450178 1.971181 35 H 8.039486 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414236 9.140200 7.660981 5.190522 5.092232 38 H 4.382367 10.826040 8.803655 7.130590 7.041769 39 H 6.736332 12.822199 10.463094 9.411839 9.314355 40 H 7.149936 11.628958 8.228965 9.037174 9.019209 41 H 4.963955 9.352676 5.950295 6.595649 6.613788 42 H 4.915893 6.231132 2.319025 3.301511 4.064145 43 H 3.897582 6.723787 3.877102 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929590 6.025713 0.000000 10 N 15.552056 14.357199 13.523198 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787180 14.304057 13 C 3.592297 2.430270 1.440379 4.668424 12.104342 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484971 3.304203 2.947658 4.639153 12.053414 16 C 4.470653 3.855158 3.565074 5.562710 12.891936 17 C 5.183070 4.477090 4.553505 6.595229 13.669200 18 C 5.880435 4.693095 5.039288 6.837682 13.649325 19 C 5.869491 4.232944 4.611762 6.139571 12.896608 20 C 5.192120 3.494932 3.581879 5.041262 12.115030 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833800 4.842912 1.341949 8.896676 23 C 8.441604 7.955572 6.796510 2.303928 7.769451 24 C 8.857449 8.011280 6.991075 1.335947 6.853958 25 C 10.280558 9.321503 8.355862 2.435663 5.383672 26 C 11.270645 10.483976 9.437992 3.713745 4.829004 27 C 12.590903 11.707835 10.706652 4.855438 3.506360 28 C 13.002579 11.894536 11.009374 5.056436 2.591693 29 C 12.161918 10.889829 10.103830 4.214261 3.508034 30 C 10.792635 9.567362 8.752556 2.829886 4.828951 31 C 14.407082 13.246943 12.392110 6.454477 1.162047 32 H 2.151227 2.099160 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574544 13.992125 34 H 4.291801 4.220687 3.696657 5.770239 13.117494 35 H 6.712228 5.591919 6.049153 7.761967 14.317244 36 H 6.271096 4.752630 4.175315 2.554845 9.726227 37 H 9.156257 8.851449 7.640343 3.340646 7.706741 38 H 11.113748 10.541391 9.410491 4.073098 5.627620 39 H 13.385474 12.611207 11.562162 5.818471 3.488823 40 H 12.663994 11.238450 10.557995 4.853345 3.490833 41 H 10.203413 8.824247 8.115151 2.468836 5.647671 42 H 4.204826 2.496775 2.051474 4.772339 11.978532 43 H 3.976989 3.229433 2.076833 4.559675 11.819923 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344724 3.973136 3.596001 2.563682 1.398170 17 C 4.845635 4.977199 4.736251 3.832180 2.395859 18 C 5.237754 5.729101 5.113543 4.359839 2.798179 19 C 5.075361 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423970 22 C 6.825364 5.510704 3.564634 2.565756 3.608859 23 C 8.804515 7.156612 5.616308 4.720524 5.829729 24 C 9.012895 7.592364 5.670565 4.786021 5.750349 25 C 10.377930 9.017949 6.991405 6.156783 7.027240 26 C 11.482015 9.981376 8.108492 7.287300 8.231219 27 C 12.749632 11.305192 9.345262 8.548281 9.428759 28 C 13.017847 11.747969 9.605645 8.834280 9.585282 29 C 12.061894 10.948841 8.689728 7.934468 8.579961 30 C 10.717958 9.578858 7.348137 6.561050 7.249259 31 C 14.392292 13.156253 10.978672 10.229295 10.939757 32 H 1.081783 3.132121 4.452899 5.275256 4.931268 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495390 3.750670 3.837866 2.795669 2.181849 35 H 6.026687 6.687194 6.189190 5.445186 3.883816 36 H 5.947936 5.246376 2.895131 2.195067 2.666981 37 H 9.627931 7.871394 6.526561 5.665853 6.792146 38 H 11.451978 9.813919 8.151134 7.331648 8.366260 39 H 13.615024 12.087520 10.224982 9.434119 10.358055 40 H 12.455935 11.492470 9.144168 8.431193 8.955902 41 H 10.017083 9.040659 6.715347 5.953410 6.518801 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541181 4.669929 4.969505 4.268213 2.992807 22 C 4.481029 5.646662 6.066895 5.478809 4.284273 23 C 6.414607 7.601872 8.201535 7.777118 6.647635 24 C 6.526738 7.604435 7.972058 7.378914 6.293453 25 C 7.832304 8.819821 9.068324 8.414722 7.409748 26 C 8.944820 9.967999 10.311460 9.730009 8.716870 27 C 10.171528 11.131137 11.384034 10.758457 9.803430 28 C 10.415756 11.274365 11.356353 10.634830 9.762443 29 C 9.484567 10.279699 10.246064 9.450744 8.620334 30 C 8.159919 9.012824 9.046592 8.269318 7.368931 31 C 11.775595 12.585854 12.607002 11.865897 11.047034 32 H 5.000534 5.241935 5.486757 5.394266 5.087046 33 H 4.300711 5.449006 6.348565 6.246558 5.236244 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896305 2.686478 37 H 7.271919 8.465362 9.144287 8.791242 7.676328 38 H 8.983102 10.074681 10.556787 10.065822 9.009068 39 H 11.048361 12.031676 12.345752 11.764326 10.798270 40 H 9.906730 10.604600 10.430586 9.569043 8.830633 41 H 7.503165 8.288331 8.207337 7.353803 6.492458 42 H 4.066167 5.018248 5.097706 4.181059 2.926679 43 H 4.459005 5.692815 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971856 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221626 32 H 6.597217 7.805808 9.843008 10.006241 11.351957 33 H 4.647362 5.272133 6.604461 7.213972 8.658967 34 H 3.873374 4.587908 6.222866 6.566109 7.934732 35 H 6.005538 7.060642 9.142080 8.880142 9.914654 36 H 1.085371 2.089700 4.455488 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712819 2.746668 2.167436 39 H 8.153743 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477271 3.778327 4.072517 2.667565 2.149516 42 H 2.693496 3.888624 6.088782 5.900620 7.096790 43 H 2.770974 3.487066 5.207102 5.385788 6.700976 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487691 13.739104 13.958975 12.959255 11.629395 33 H 9.508142 10.859816 11.418612 10.730032 9.361359 34 H 8.930858 10.212494 10.597652 9.780827 8.437127 35 H 11.152566 12.179056 12.099129 10.973410 9.829072 36 H 6.252523 7.325336 7.314221 6.223264 4.923503 37 H 2.884886 4.218203 5.267039 5.308206 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397014 3.874970 3.394902 2.145416 1.084123 42 H 8.300935 9.451918 9.560803 8.541506 7.253607 43 H 7.710286 8.960960 9.317990 8.508395 7.182890 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837316 4.164441 0.000000 34 H 11.983921 5.223570 3.852246 0.000000 35 H 13.306113 6.127093 7.329626 4.260524 0.000000 36 H 8.631921 6.781918 5.425933 4.510729 5.821335 37 H 6.598484 10.682004 7.213108 6.970185 10.069008 38 H 4.576446 12.487370 9.237074 8.839039 11.425644 39 H 2.672267 14.623667 11.576074 11.020379 13.141217 40 H 2.674152 13.303215 11.360605 10.303520 11.100500 41 H 4.593662 10.882724 8.935293 7.895437 8.977397 42 H 10.884607 4.586778 3.829323 4.541476 6.136483 43 H 10.692826 5.131887 2.758351 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607801 2.211024 0.000000 39 H 8.326333 4.659042 2.450595 0.000000 40 H 6.547819 6.333926 4.960889 4.306018 0.000000 41 H 4.114847 4.805125 4.303109 4.959284 2.478254 42 H 2.668560 7.062697 8.474496 10.385526 8.879447 43 H 3.314974 6.034982 7.673087 9.783391 9.040129 41 42 43 41 H 0.000000 42 H 6.513347 0.000000 43 H 6.670107 1.782829 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): 0.3167415 0.0585091 0.0553886 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 2805.6459346290 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000043 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2791 1271. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2988 859. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000238 0.000000071 0.000000191 2 9 -0.000001525 -0.000000479 0.000000742 3 9 -0.000000560 -0.000000179 -0.000000462 4 8 -0.000000533 -0.000000187 -0.000000001 5 1 -0.000000553 -0.000000174 0.000000272 6 7 -0.000001622 -0.000000453 -0.000000692 7 7 -0.000001094 -0.000000395 -0.000000822 8 7 -0.000001141 -0.000000341 -0.000000657 9 7 0.000000526 0.000000173 0.000000054 10 7 0.000002542 0.000000829 0.000000498 11 6 -0.000001534 -0.000000525 -0.000000892 12 6 -0.000000910 -0.000000398 -0.000000612 13 6 -0.000000590 -0.000000210 -0.000000625 14 6 -0.000000516 -0.000000152 -0.000000172 15 6 -0.000000765 -0.000000245 -0.000000018 16 6 -0.000001071 -0.000000347 0.000000251 17 6 -0.000001293 -0.000000391 0.000000440 18 6 -0.000001270 -0.000000416 0.000000310 19 6 -0.000001051 -0.000000387 -0.000000003 20 6 -0.000000853 -0.000000222 -0.000000103 21 6 -0.000000126 -0.000000053 -0.000000094 22 6 0.000000207 0.000000097 -0.000000011 23 6 0.000000643 0.000000210 0.000000334 24 6 0.000000779 0.000000248 0.000000191 25 6 0.000001185 0.000000365 0.000000297 26 6 0.000001467 0.000000481 0.000000445 27 6 0.000001834 0.000000594 0.000000458 28 6 0.000001877 0.000000629 0.000000388 29 6 0.000001574 0.000000503 0.000000251 30 6 0.000001215 0.000000437 0.000000212 31 6 0.000002262 0.000000729 0.000000428 32 1 -0.000001812 -0.000000591 -0.000000918 33 1 -0.000000967 -0.000000314 -0.000000516 34 1 -0.000001042 -0.000000341 0.000000393 35 1 -0.000001461 -0.000000473 0.000000478 36 1 -0.000000086 -0.000000029 -0.000000245 37 1 0.000000845 0.000000274 0.000000440 38 1 0.000001436 0.000000456 0.000000468 39 1 0.000002055 0.000000670 0.000000576 40 1 0.000001634 0.000000530 0.000000185 41 1 0.000001000 0.000000325 0.000000084 42 1 -0.000000544 -0.000000179 -0.000000791 43 1 -0.000000399 -0.000000139 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002542 RMS 0.000000793 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 0.000000021 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= 2.91D-11 DEPred=-4.90D-12 R=-5.94D+00 Trust test=-5.94D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-9.90180202D-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= 8.86365014D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 -0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 -0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04184 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00001 -0.00001 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 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-3.10806 -0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06274 -0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00001 -0.00001 0.08284 D72 -3.11796 -0.00000 0.00000 -0.00001 -0.00001 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00000 -0.00000 0.01649 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 0.00001 0.00001 -3.13204 D78 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00019 D79 -3.09282 0.00000 0.00000 0.00007 0.00007 -3.09276 D80 0.04957 0.00000 0.00000 0.00007 0.00007 0.04964 D81 0.05906 0.00000 0.00000 0.00007 0.00007 0.05913 D82 -3.08173 0.00000 0.00000 0.00007 0.00007 -3.08166 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-9.805038D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200615 5.357082 7.722677 2 9 0 -0.350314 7.417690 1.470727 3 9 0 2.953037 10.149580 4.813956 4 8 0 2.730497 5.925539 5.047782 5 1 0 1.785845 5.732439 4.980415 6 7 0 5.157762 6.088608 1.631137 7 7 0 4.905919 8.150329 2.525112 8 7 0 4.746078 7.199305 3.470555 9 7 0 1.883071 7.727621 8.746274 10 7 0 -0.105849 9.147185 15.942170 11 6 0 5.151234 7.434021 1.443941 12 6 0 4.894554 5.980219 2.920187 13 6 0 4.414727 7.548945 4.827997 14 6 0 2.915045 7.316999 5.135230 15 6 0 2.014597 8.094484 4.123510 16 6 0 1.193862 7.391066 3.236677 17 6 0 0.433612 8.105372 2.323370 18 6 0 0.416650 9.500933 2.307396 19 6 0 1.256368 10.198360 3.160829 20 6 0 2.045565 9.486277 4.024502 21 6 0 2.563419 7.842090 6.471007 22 6 0 2.206534 7.121619 7.593469 23 6 0 1.769011 5.504593 9.340599 24 6 0 1.643024 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068316 26 6 0 1.069490 6.427819 12.128654 27 6 0 0.715422 6.893327 13.384789 28 6 0 0.558106 8.269103 13.595895 29 6 0 0.758842 9.171602 12.542463 30 6 0 1.112157 8.695743 11.291211 31 6 0 0.191993 8.753355 14.890248 32 1 0 5.338813 7.900871 0.486278 33 1 0 4.803943 5.067555 3.491075 34 1 0 1.168695 6.308319 3.199103 35 1 0 -0.299739 9.996182 1.651383 36 1 0 2.577572 8.920124 6.596195 37 1 0 1.618260 4.621559 9.947179 38 1 0 1.190775 5.359531 11.987104 39 1 0 0.561509 6.197751 14.202241 40 1 0 0.636666 10.236130 12.709713 41 1 0 1.268826 9.385403 10.469538 42 1 0 4.668677 8.597129 4.970102 43 1 0 4.999609 6.932002 5.514449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059760 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798737 4.440850 4.571780 0.966537 0.000000 6 N 6.810778 5.668429 5.610939 4.194243 4.765957 7 N 6.491192 5.410773 3.612418 4.005749 4.648609 8 N 5.287126 5.479070 3.704571 2.858792 3.632403 9 N 2.601546 7.616932 4.740658 4.200533 4.262851 10 N 9.340489 14.576473 11.584418 11.709464 11.636111 11 C 7.241708 5.501637 4.854207 4.595993 5.169900 12 C 5.541617 5.628134 4.973873 3.035259 3.737648 13 C 4.252731 5.830446 2.983293 2.349550 3.199054 14 C 3.323637 4.909306 2.850996 1.406366 1.951894 15 C 4.525701 3.617749 2.362372 2.463963 2.523067 16 C 5.027408 2.346010 3.632067 2.790900 2.478328 17 C 6.310936 1.347013 4.090148 4.177293 3.810411 18 C 7.048354 2.372372 3.624479 5.064292 4.818846 19 C 6.718633 3.629048 2.369366 4.898025 4.851359 20 C 5.545338 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802823 2.867425 2.393043 2.697613 22 C 1.769270 6.641769 4.177500 2.861060 2.989122 23 C 1.680987 8.371760 6.593051 4.419268 4.366166 24 C 2.560208 8.510951 6.059647 4.890891 4.877312 25 C 3.989390 9.733971 7.067453 6.350242 6.312807 26 C 4.673175 10.797550 8.420455 7.290403 7.217621 27 C 6.051890 11.973121 9.437653 8.631502 8.551431 28 C 6.758136 12.188922 9.294856 9.125887 9.064685 29 C 6.313446 11.264535 8.093253 8.402058 8.370612 30 C 5.006579 10.010701 6.888927 7.019505 7.004368 31 C 8.181889 13.496727 10.540611 10.550577 10.481942 32 H 8.287618 5.793856 5.429311 5.613606 6.125598 33 H 4.976705 6.014258 5.568019 2.731053 3.430615 34 H 4.736289 2.554481 4.532870 2.450176 1.971188 35 H 8.039505 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197479 3.374687 3.660453 37 H 2.414237 9.140233 7.660980 5.190522 5.092238 38 H 4.382365 10.826132 8.803646 7.130588 7.041794 39 H 6.736330 12.822289 10.463090 9.411839 9.314375 40 H 7.149935 11.628952 8.228976 9.037174 9.019196 41 H 4.963955 9.352652 5.950306 6.595648 6.613768 42 H 4.915883 6.231128 2.319031 3.301511 4.064145 43 H 3.897564 6.723783 3.877106 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929586 6.025707 0.000000 10 N 15.552047 14.357194 13.523189 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005695 15.516781 12 C 1.320104 2.205808 1.345778 6.787175 14.304047 13 C 3.592297 2.430270 1.440379 4.668416 12.104331 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484969 3.304200 2.947657 4.639163 12.053431 16 C 4.470644 3.855149 3.565068 5.562728 12.891965 17 C 5.183061 4.477081 4.553499 6.595251 13.669240 18 C 5.880428 4.693087 5.039283 6.837703 13.649367 19 C 5.869488 4.232941 4.611761 6.139586 12.896639 20 C 5.192121 3.494933 3.581881 5.041270 12.115048 21 C 5.764518 4.599175 3.765619 2.377565 9.926288 22 C 6.732478 5.833796 4.842906 1.341949 8.896676 23 C 8.441595 7.955563 6.796499 2.303928 7.769448 24 C 8.857441 8.011272 6.991065 1.335947 6.853958 25 C 10.280549 9.321495 8.355851 2.435663 5.383671 26 C 11.270622 10.483953 9.437965 3.713744 4.829004 27 C 12.590882 11.707815 10.706627 4.855437 3.506360 28 C 13.002570 11.894530 11.009364 5.056437 2.591693 29 C 12.161923 10.889838 10.103837 4.214263 3.508034 30 C 10.792641 9.567372 8.752564 2.829889 4.828951 31 C 14.407074 13.246937 12.392101 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955430 16.434180 33 H 2.151071 3.232179 2.132633 6.574539 13.992113 34 H 4.291788 4.220676 3.696648 5.770257 13.117523 35 H 6.712218 5.591910 6.049147 7.761992 14.317297 36 H 6.271098 4.752632 4.175316 2.554846 9.726230 37 H 9.156247 8.851441 7.640332 3.340646 7.706735 38 H 11.113711 10.541354 9.410449 4.073094 5.627621 39 H 13.385444 12.611178 11.562128 5.818470 3.488823 40 H 12.664008 11.238470 10.558012 4.853348 3.490832 41 H 10.203432 8.824271 8.115176 2.468841 5.647671 42 H 4.204827 2.496776 2.051474 4.772329 11.978521 43 H 3.976989 3.229433 2.076833 4.559662 11.819903 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769914 2.560183 1.561687 0.000000 16 C 4.344714 3.973132 3.595997 2.563681 1.398169 17 C 4.845623 4.977195 4.736248 3.832179 2.395859 18 C 5.237744 5.729098 5.113542 4.359839 2.798180 19 C 5.075357 5.575573 4.446806 3.866744 2.434741 20 C 4.529484 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637789 2.492541 1.477722 2.423974 22 C 6.825360 5.510700 3.564627 2.565755 3.608867 23 C 8.804506 7.156601 5.616295 4.720523 5.829740 24 C 9.012888 7.592354 5.670553 4.786020 5.750361 25 C 10.377923 9.017939 6.991392 6.156783 7.027254 26 C 11.481993 9.981350 8.108461 7.287297 8.231241 27 C 12.749613 11.305168 9.345234 8.548279 9.428782 28 C 13.017841 11.747958 9.605634 8.834281 9.585298 29 C 12.061901 10.948846 8.689735 7.934473 8.579969 30 C 10.717966 9.578864 7.348146 6.561055 7.249265 31 C 14.392286 13.156243 10.978661 10.229297 10.939774 32 H 1.081783 3.132121 4.452899 5.275255 4.931264 33 H 3.148258 1.080315 2.845372 3.366181 4.164459 34 H 4.495376 3.750662 3.837860 2.795668 2.181848 35 H 6.026675 6.687190 6.189187 5.445186 3.883816 36 H 5.947937 5.246378 2.895134 2.195067 2.666982 37 H 9.627923 7.871384 6.526549 5.665853 6.792157 38 H 11.451943 9.813879 8.151086 7.331641 8.366286 39 H 13.614997 12.087487 10.224943 9.434115 10.358082 40 H 12.455953 11.492485 9.144187 8.431200 8.955904 41 H 10.017104 9.040680 6.715375 5.953417 6.518797 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541187 4.669935 4.969511 4.268217 2.992810 22 C 4.481043 5.646678 6.066910 5.478819 4.284278 23 C 6.414628 7.601898 8.201559 7.777134 6.647644 24 C 6.526760 7.604462 7.972084 7.378933 6.293463 25 C 7.832329 8.819853 9.068356 8.414745 7.409761 26 C 8.944863 9.968056 10.311516 9.730047 8.716890 27 C 10.171570 11.131194 11.384091 10.758496 9.803451 28 C 10.415783 11.274402 11.356392 10.634859 9.762459 29 C 9.484577 10.279712 10.246080 9.450758 8.620344 30 C 8.159925 9.012831 9.046601 8.269327 7.368938 31 C 11.775623 12.585893 12.607043 11.865927 11.047051 32 H 5.000522 5.241920 5.486744 5.394260 5.087046 33 H 4.300710 5.449005 6.348565 6.246560 5.236248 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837430 3.896308 2.686478 37 H 7.271940 8.465389 9.144312 8.791258 7.676338 38 H 8.983157 10.074755 10.556857 10.065868 9.009091 39 H 11.048414 12.031748 12.345823 11.764373 10.798295 40 H 9.906729 10.604598 10.430586 9.569047 8.830638 41 H 7.503151 8.288312 8.207321 7.353794 6.492456 42 H 4.066164 5.018246 5.097705 4.181060 2.926681 43 H 4.459002 5.692812 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420468 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726747 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262304 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165191 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621182 5.691925 4.221625 32 H 6.597216 7.805804 9.843000 10.006234 11.351951 33 H 4.647364 5.272129 6.604449 7.213962 8.658955 34 H 3.873380 4.587921 6.222888 6.566131 7.934757 35 H 6.005545 7.060659 9.142109 8.880173 9.914693 36 H 1.085370 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943585 38 H 6.202787 4.841564 2.712818 2.746666 2.167436 39 H 8.153739 6.872809 5.057083 4.651609 3.403793 40 H 6.954513 6.191980 5.917818 4.623419 3.405013 41 H 4.477280 3.778332 4.072515 2.667565 2.149516 42 H 2.693495 3.888616 6.088768 5.900607 7.096777 43 H 2.770972 3.487054 5.207080 5.385767 6.700955 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487672 13.739086 13.958970 12.959263 11.629403 33 H 9.508114 10.859789 11.418600 10.730035 9.361364 34 H 8.930902 10.212537 10.597679 9.780835 8.437132 35 H 11.152633 12.179126 12.099177 10.973429 9.829083 36 H 6.252520 7.325334 7.314224 6.223272 4.923511 37 H 2.884884 4.218200 5.267033 5.308199 4.319899 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300900 9.451885 9.560790 8.541515 7.253618 43 H 7.710237 8.960916 9.317970 8.508400 7.182899 31 32 33 34 35 31 C 0.000000 32 H 15.319623 0.000000 33 H 12.837303 4.164441 0.000000 34 H 11.983949 5.223555 3.852242 0.000000 35 H 13.306164 6.127077 7.329625 4.260525 0.000000 36 H 8.631924 6.781919 5.425936 4.510731 5.821340 37 H 6.598478 10.681997 7.213097 6.970208 10.069038 38 H 4.576446 12.487339 9.237030 8.839098 11.425730 39 H 2.672267 14.623642 11.576038 11.020433 13.141304 40 H 2.674152 13.303233 11.360618 10.303517 11.100500 41 H 4.593663 10.882744 8.935312 7.895423 8.977378 42 H 10.884595 4.586778 3.829322 4.541471 6.136481 43 H 10.692806 5.131888 2.758349 4.519481 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607792 2.211026 0.000000 39 H 8.326329 4.659040 2.450596 0.000000 40 H 6.547831 6.333918 4.960889 4.306018 0.000000 41 H 4.114861 4.805119 4.303109 4.959284 2.478255 42 H 2.668563 7.062684 8.474442 10.385482 8.879472 43 H 3.314976 6.034962 7.673013 9.783331 9.040152 41 42 43 41 H 0.000000 42 H 6.513383 0.000000 43 H 6.670144 1.782829 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): 0.3167423 0.0585090 0.0553885 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 2805.6455786385 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2905. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2800 1238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2905. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2483 1735. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 6 cycles NFock= 6 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 0.000000199 0.000000073 0.000000181 2 9 -0.000001522 -0.000000486 0.000000716 3 9 -0.000000625 -0.000000228 -0.000000455 4 8 -0.000000516 -0.000000170 -0.000000025 5 1 -0.000000552 -0.000000171 0.000000280 6 7 -0.000001319 -0.000000508 -0.000000684 7 7 -0.000001413 -0.000000359 -0.000000851 8 7 -0.000000735 -0.000000330 -0.000000693 9 7 0.000000515 0.000000176 0.000000050 10 7 0.000002550 0.000000834 0.000000508 11 6 -0.000001536 -0.000000541 -0.000000754 12 6 -0.000001418 -0.000000365 -0.000000698 13 6 -0.000000587 -0.000000185 -0.000000626 14 6 -0.000000475 -0.000000174 -0.000000183 15 6 -0.000000789 -0.000000267 0.000000017 16 6 -0.000001017 -0.000000324 0.000000309 17 6 -0.000001290 -0.000000397 0.000000427 18 6 -0.000001290 -0.000000409 0.000000350 19 6 -0.000001062 -0.000000354 0.000000026 20 6 -0.000000723 -0.000000234 -0.000000181 21 6 -0.000000118 -0.000000021 -0.000000186 22 6 0.000000167 0.000000023 0.000000092 23 6 0.000000717 0.000000240 0.000000266 24 6 0.000000808 0.000000251 0.000000251 25 6 0.000001147 0.000000398 0.000000244 26 6 0.000001466 0.000000471 0.000000400 27 6 0.000001805 0.000000638 0.000000498 28 6 0.000001885 0.000000608 0.000000407 29 6 0.000001593 0.000000504 0.000000286 30 6 0.000001245 0.000000385 0.000000189 31 6 0.000002250 0.000000711 0.000000402 32 1 -0.000001798 -0.000000596 -0.000000916 33 1 -0.000000973 -0.000000322 -0.000000505 34 1 -0.000001052 -0.000000336 0.000000407 35 1 -0.000001474 -0.000000471 0.000000473 36 1 -0.000000083 -0.000000025 -0.000000227 37 1 0.000000843 0.000000274 0.000000407 38 1 0.000001405 0.000000472 0.000000487 39 1 0.000002046 0.000000667 0.000000571 40 1 0.000001644 0.000000527 0.000000182 41 1 0.000001011 0.000000330 0.000000085 42 1 -0.000000539 -0.000000178 -0.000000804 43 1 -0.000000390 -0.000000132 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002550 RMS 0.000000793 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 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 DE= 1.09D-11 DEPred=-9.81D-12 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-8.85561809D-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= 8.86365008D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 -0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 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2.04215 A45 2.01295 0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 -0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86444 0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 -0.00000 0.00000 0.00000 0.00000 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10572 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31345 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04184 0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12761 0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00000 0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00000 0.00000 -2.17957 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10033 -0.00000 0.00000 -0.00001 -0.00001 0.10032 D46 -3.03403 -0.00000 0.00000 -0.00000 -0.00000 -3.03404 D47 -1.94736 -0.00000 0.00000 -0.00001 -0.00001 -1.94736 D48 1.20147 -0.00000 0.00000 -0.00000 -0.00000 1.20147 D49 2.23810 -0.00000 0.00000 -0.00001 -0.00001 2.23810 D50 -0.89626 -0.00000 0.00000 -0.00000 -0.00000 -0.89626 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 -0.00000 0.00000 -0.00000 -0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13903 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 0.00000 0.00000 0.00000 0.00000 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09276 -0.00000 0.00000 -0.00003 -0.00003 -3.09279 D80 0.04964 -0.00000 0.00000 -0.00003 -0.00003 0.04961 D81 0.05913 -0.00000 0.00000 -0.00004 -0.00004 0.05909 D82 -3.08166 -0.00000 0.00000 -0.00003 -0.00003 -3.08170 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13514 -0.00000 0.00000 -0.00000 -0.00000 -3.13515 D87 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13671 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.226883D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200631 5.357082 7.722679 2 9 0 -0.350327 7.417674 1.470748 3 9 0 2.953034 10.149579 4.813953 4 8 0 2.730514 5.925538 5.047785 5 1 0 1.785863 5.732433 4.980418 6 7 0 5.157763 6.088616 1.631130 7 7 0 4.905915 8.150337 2.525104 8 7 0 4.746081 7.199313 3.470548 9 7 0 1.883078 7.727620 8.746274 10 7 0 -0.105864 9.147190 15.942163 11 6 0 5.151229 7.434029 1.443933 12 6 0 4.894558 5.980228 2.920180 13 6 0 4.414734 7.548953 4.827991 14 6 0 2.915055 7.316999 5.135231 15 6 0 2.014598 8.094479 4.123515 16 6 0 1.193859 7.391057 3.236688 17 6 0 0.433601 8.105359 2.323385 18 6 0 0.416633 9.500921 2.307410 19 6 0 1.256354 10.198352 3.160837 20 6 0 2.045560 9.486272 4.024505 21 6 0 2.563430 7.842090 6.471009 22 6 0 2.206545 7.121618 7.593470 23 6 0 1.769022 5.504592 9.340600 24 6 0 1.643030 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069449 6.427817 12.128643 27 6 0 0.715377 6.893326 13.384777 28 6 0 0.558099 8.269106 13.595891 29 6 0 0.758876 9.171606 12.542467 30 6 0 1.112194 8.695745 11.291217 31 6 0 0.191982 8.753359 14.890242 32 1 0 5.338805 7.900879 0.486269 33 1 0 4.803951 5.067564 3.491069 34 1 0 1.168696 6.308311 3.199115 35 1 0 -0.299763 9.996166 1.651402 36 1 0 2.577581 8.920124 6.596197 37 1 0 1.618274 4.621558 9.947180 38 1 0 1.190702 5.359526 11.987086 39 1 0 0.561431 6.197749 14.202221 40 1 0 0.636729 10.236136 12.709723 41 1 0 1.268895 9.385407 10.469551 42 1 0 4.668679 8.597139 4.970093 43 1 0 4.999623 6.932015 5.514442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059749 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798734 4.440847 4.571781 0.966537 0.000000 6 N 6.810781 5.668437 5.610937 4.194242 4.765953 7 N 6.491196 5.410780 3.612415 4.005748 4.648608 8 N 5.287130 5.479074 3.704568 2.858791 3.632400 9 N 2.601545 7.616918 4.740659 4.200533 4.262850 10 N 9.340490 14.576447 11.584416 11.709464 11.636109 11 C 7.241711 5.501646 4.854205 4.595993 5.169898 12 C 5.541619 5.628137 4.973870 3.035256 3.737642 13 C 4.252737 5.830448 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525696 3.617749 2.362372 2.463963 2.523066 16 C 5.027400 2.346010 3.632066 2.790900 2.478325 17 C 6.310926 1.347013 4.090148 4.177293 3.810408 18 C 7.048346 2.372372 3.624479 5.064292 4.818844 19 C 6.718627 3.629048 2.369366 4.898026 4.851359 20 C 5.545335 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802819 2.867426 2.393043 2.697614 22 C 1.769270 6.641759 4.177501 2.861060 2.989122 23 C 1.680987 8.371744 6.593052 4.419268 4.366164 24 C 2.560208 8.510934 6.059648 4.890891 4.877310 25 C 3.989390 9.733951 7.067454 6.350243 6.312805 26 C 4.673176 10.797514 8.420458 7.290404 7.217613 27 C 6.051891 11.973084 9.437654 8.631502 8.551424 28 C 6.758137 12.188899 9.294855 9.125887 9.064683 29 C 6.313447 11.264527 8.093250 8.402058 8.370615 30 C 5.006579 10.010696 6.888924 7.019505 7.004372 31 C 8.181890 13.496702 10.540609 10.550577 10.481939 32 H 8.287621 5.793868 5.429310 5.613607 6.125596 33 H 4.976707 6.014258 5.568016 2.731048 3.430608 34 H 4.736280 2.554480 4.532870 2.450177 1.971184 35 H 8.039495 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197480 3.374687 3.660454 37 H 2.414237 9.140216 7.660980 5.190522 5.092234 38 H 4.382366 10.826085 8.803651 7.130589 7.041781 39 H 6.736331 12.822243 10.463092 9.411839 9.314365 40 H 7.149936 11.628954 8.228970 9.037173 9.019202 41 H 4.963955 9.352663 5.950300 6.595648 6.613778 42 H 4.915889 6.231129 2.319027 3.301511 4.064145 43 H 3.897573 6.723785 3.877103 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929589 6.025710 0.000000 10 N 15.552051 14.357197 13.523193 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516784 12 C 1.320105 2.205808 1.345778 6.787177 14.304052 13 C 3.592297 2.430270 1.440379 4.668420 12.104337 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639158 12.053422 16 C 4.470649 3.855154 3.565071 5.562719 12.891950 17 C 5.183066 4.477086 4.553502 6.595239 13.669219 18 C 5.880433 4.693092 5.039286 6.837692 13.649344 19 C 5.869490 4.232944 4.611762 6.139578 12.896622 20 C 5.192121 3.494933 3.581880 5.041266 12.115038 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732480 5.833798 4.842909 1.341949 8.896676 23 C 8.441599 7.955568 6.796504 2.303928 7.769449 24 C 8.857444 8.011277 6.991070 1.335947 6.853958 25 C 10.280553 9.321500 8.355857 2.435663 5.383672 26 C 11.270633 10.483965 9.437979 3.713745 4.829004 27 C 12.590892 11.707826 10.706640 4.855438 3.506360 28 C 13.002575 11.894534 11.009369 5.056437 2.591693 29 C 12.161920 10.889834 10.103834 4.214262 3.508034 30 C 10.792638 9.567368 8.752560 2.829887 4.828951 31 C 14.407078 13.246941 12.392106 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574540 13.992117 34 H 4.291794 4.220682 3.696652 5.770247 13.117507 35 H 6.712224 5.591916 6.049150 7.761979 14.317269 36 H 6.271097 4.752632 4.175316 2.554845 9.726228 37 H 9.156251 8.851445 7.640337 3.340646 7.706739 38 H 11.113729 10.541373 9.410471 4.073096 5.627620 39 H 13.385458 12.611193 11.562146 5.818471 3.488823 40 H 12.664000 11.238460 10.558003 4.853346 3.490832 41 H 10.203422 8.824260 8.115163 2.468838 5.647671 42 H 4.204827 2.496775 2.051474 4.772335 11.978527 43 H 3.976989 3.229433 2.076833 4.559669 11.819913 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177895 3.769913 2.560183 1.561687 0.000000 16 C 4.344720 3.973133 3.595999 2.563682 1.398170 17 C 4.845630 4.977196 4.736249 3.832180 2.395859 18 C 5.237751 5.729099 5.113542 4.359839 2.798179 19 C 5.075361 5.575573 4.446805 3.866745 2.434741 20 C 4.529485 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637787 2.492542 1.477722 2.423972 22 C 6.825362 5.510701 3.564631 2.565755 3.608863 23 C 8.804510 7.156605 5.616302 4.720523 5.829734 24 C 9.012891 7.592358 5.670559 4.786020 5.750354 25 C 10.377926 9.017943 6.991399 6.156783 7.027247 26 C 11.482004 9.981362 8.108477 7.287299 8.231230 27 C 12.749623 11.305179 9.345249 8.548280 9.428770 28 C 13.017844 11.747963 9.605640 8.834280 9.585289 29 C 12.061898 10.948843 8.689732 7.934470 8.579964 30 C 10.717962 9.578860 7.348142 6.561052 7.249262 31 C 14.392289 13.156248 10.978667 10.229296 10.939765 32 H 1.081783 3.132121 4.452899 5.275256 4.931267 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495384 3.750665 3.837863 2.795669 2.181849 35 H 6.026683 6.687192 6.189188 5.445186 3.883816 36 H 5.947938 5.246377 2.895133 2.195067 2.666981 37 H 9.627926 7.871387 6.526555 5.665853 6.792151 38 H 11.451961 9.813899 8.151112 7.331645 8.366273 39 H 13.615011 12.087503 10.224963 9.434117 10.358068 40 H 12.455944 11.492477 9.144178 8.431196 8.955902 41 H 10.017094 9.040668 6.715361 5.953413 6.518799 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541184 4.669932 4.969508 4.268214 2.992808 22 C 4.481036 5.646669 6.066902 5.478813 4.284275 23 C 6.414617 7.601884 8.201546 7.777126 6.647640 24 C 6.526748 7.604448 7.972070 7.378923 6.293458 25 C 7.832315 8.819836 9.068339 8.414733 7.409754 26 C 8.944841 9.968026 10.311487 9.730027 8.716880 27 C 10.171548 11.131164 11.384061 10.758476 9.803440 28 C 10.415769 11.274382 11.356371 10.634844 9.762451 29 C 9.484571 10.279704 10.246071 9.450750 8.620339 30 C 8.159921 9.012827 9.046596 8.269322 7.368934 31 C 11.775608 12.585872 12.607021 11.865911 11.047042 32 H 5.000530 5.241930 5.486753 5.394265 5.087048 33 H 4.300708 5.449004 6.348564 6.246557 5.236245 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849475 4.837428 3.896306 2.686478 37 H 7.271929 8.465374 9.144299 8.791249 7.676333 38 H 8.983128 10.074717 10.556821 10.065845 9.009079 39 H 11.048387 12.031710 12.345786 11.764349 10.798283 40 H 9.906728 10.604598 10.430585 9.569044 8.830635 41 H 7.503157 8.288321 8.207328 7.353798 6.492457 42 H 4.066165 5.018246 5.097705 4.181059 2.926679 43 H 4.459004 5.692814 6.155333 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726748 3.019095 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548943 4.971855 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805806 9.843004 10.006238 11.351955 33 H 4.647362 5.272129 6.604453 7.213965 8.658960 34 H 3.873377 4.587914 6.222876 6.566119 7.934743 35 H 6.005541 7.060650 9.142094 8.880157 9.914672 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202791 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872810 5.057084 4.651610 3.403793 40 H 6.954509 6.191978 5.917820 4.623419 3.405013 41 H 4.477275 3.778329 4.072516 2.667565 2.149516 42 H 2.693496 3.888621 6.088776 5.900615 7.096785 43 H 2.770973 3.487061 5.207092 5.385778 6.700966 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487682 13.739096 13.958973 12.959259 11.629400 33 H 9.508127 10.859802 11.418605 10.730032 9.361360 34 H 8.930879 10.212514 10.597664 9.780830 8.437129 35 H 11.152598 12.179089 12.099151 10.973418 9.829076 36 H 6.252521 7.325335 7.314222 6.223268 4.923506 37 H 2.884886 4.218202 5.267036 5.308203 4.319902 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300919 9.451903 9.560798 8.541511 7.253613 43 H 7.710262 8.960939 9.317980 8.508398 7.182894 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837308 4.164441 0.000000 34 H 11.983934 5.223563 3.852242 0.000000 35 H 13.306136 6.127088 7.329625 4.260525 0.000000 36 H 8.631922 6.781920 5.425934 4.510730 5.821337 37 H 6.598481 10.682000 7.213100 6.970196 10.069022 38 H 4.576446 12.487355 9.237051 8.839067 11.425685 39 H 2.672267 14.623655 11.576055 11.020405 13.141258 40 H 2.674152 13.303225 11.360610 10.303517 11.100499 41 H 4.593662 10.882735 8.935301 7.895429 8.977386 42 H 10.884602 4.586778 3.829323 4.541473 6.136481 43 H 10.692817 5.131887 2.758351 4.519485 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607797 2.211026 0.000000 39 H 8.326331 4.659042 2.450596 0.000000 40 H 6.547824 6.333922 4.960889 4.306018 0.000000 41 H 4.114854 4.805122 4.303109 4.959284 2.478255 42 H 2.668562 7.062691 8.474471 10.385506 8.879460 43 H 3.314975 6.034972 7.673052 9.783363 9.040140 41 42 43 41 H 0.000000 42 H 6.513366 0.000000 43 H 6.670125 1.782829 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): 0.3167419 0.0585090 0.0553885 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 2805.6457989411 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2989 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2989 859. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000229 0.000000080 0.000000217 2 9 -0.000001541 -0.000000492 0.000000723 3 9 -0.000000551 -0.000000169 -0.000000450 4 8 -0.000000543 -0.000000171 0.000000005 5 1 -0.000000546 -0.000000180 0.000000273 6 7 -0.000001593 -0.000000469 -0.000000731 7 7 -0.000001121 -0.000000442 -0.000000805 8 7 -0.000001108 -0.000000319 -0.000000675 9 7 0.000000522 0.000000161 0.000000069 10 7 0.000002541 0.000000829 0.000000499 11 6 -0.000001535 -0.000000502 -0.000000877 12 6 -0.000000957 -0.000000366 -0.000000576 13 6 -0.000000583 -0.000000208 -0.000000628 14 6 -0.000000520 -0.000000145 -0.000000197 15 6 -0.000000775 -0.000000274 -0.000000013 16 6 -0.000001039 -0.000000331 0.000000283 17 6 -0.000001282 -0.000000414 0.000000450 18 6 -0.000001297 -0.000000439 0.000000287 19 6 -0.000001042 -0.000000272 0.000000008 20 6 -0.000000846 -0.000000299 -0.000000107 21 6 -0.000000123 -0.000000050 -0.000000098 22 6 0.000000205 0.000000077 0.000000001 23 6 0.000000654 0.000000212 0.000000305 24 6 0.000000772 0.000000261 0.000000184 25 6 0.000001188 0.000000369 0.000000291 26 6 0.000001466 0.000000478 0.000000428 27 6 0.000001824 0.000000588 0.000000462 28 6 0.000001875 0.000000624 0.000000406 29 6 0.000001583 0.000000512 0.000000247 30 6 0.000001228 0.000000424 0.000000198 31 6 0.000002262 0.000000730 0.000000431 32 1 -0.000001810 -0.000000593 -0.000000924 33 1 -0.000000967 -0.000000318 -0.000000517 34 1 -0.000001045 -0.000000328 0.000000392 35 1 -0.000001467 -0.000000468 0.000000476 36 1 -0.000000085 -0.000000035 -0.000000244 37 1 0.000000848 0.000000282 0.000000434 38 1 0.000001429 0.000000458 0.000000468 39 1 0.000002050 0.000000668 0.000000573 40 1 0.000001638 0.000000535 0.000000186 41 1 0.000001003 0.000000323 0.000000090 42 1 -0.000000545 -0.000000190 -0.000000792 43 1 -0.000000397 -0.000000136 -0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002541 RMS 0.000000793 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 0.000000015 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= -7.28D-12 DEPred=-3.23D-12 R= 2.25D+00 Trust test= 2.25D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.99919598D-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= 8.86365012D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 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2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00000 -0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 -0.00000 -0.00000 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 -0.00000 -0.00000 3.10572 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 -0.00000 -0.00000 -1.31344 D24 2.85453 -0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 -0.00000 -0.00000 -0.04184 D40 -3.12760 -0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17957 -0.00000 0.00000 -0.00000 -0.00000 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00000 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0.00003 0.00003 0.05912 D82 -3.08170 0.00000 0.00000 0.00003 0.00003 -3.08167 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13514 D87 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.120708D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200618 5.357082 7.722677 2 9 0 -0.350316 7.417688 1.470731 3 9 0 2.953037 10.149580 4.813956 4 8 0 2.730500 5.925539 5.047783 5 1 0 1.785848 5.732438 4.980415 6 7 0 5.157762 6.088609 1.631136 7 7 0 4.905919 8.150330 2.525110 8 7 0 4.746078 7.199306 3.470554 9 7 0 1.883072 7.727621 8.746274 10 7 0 -0.105852 9.147186 15.942169 11 6 0 5.151233 7.434022 1.443940 12 6 0 4.894554 5.980220 2.920186 13 6 0 4.414728 7.548946 4.827996 14 6 0 2.915046 7.316999 5.135230 15 6 0 2.014598 8.094483 4.123511 16 6 0 1.193861 7.391064 3.236679 17 6 0 0.433610 8.105370 2.323372 18 6 0 0.416647 9.500931 2.307398 19 6 0 1.256366 10.198359 3.160830 20 6 0 2.045564 9.486276 4.024503 21 6 0 2.563421 7.842090 6.471008 22 6 0 2.206535 7.121619 7.593469 23 6 0 1.769013 5.504593 9.340599 24 6 0 1.643025 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068316 26 6 0 1.069484 6.427819 12.128653 27 6 0 0.715416 6.893327 13.384787 28 6 0 0.558105 8.269103 13.595895 29 6 0 0.758847 9.171602 12.542463 30 6 0 1.112162 8.695743 11.291211 31 6 0 0.191991 8.753355 14.890247 32 1 0 5.338813 7.900871 0.486276 33 1 0 4.803943 5.067556 3.491074 34 1 0 1.168696 6.308318 3.199105 35 1 0 -0.299743 9.996180 1.651386 36 1 0 2.577574 8.920124 6.596196 37 1 0 1.618262 4.621559 9.947179 38 1 0 1.190765 5.359530 11.987101 39 1 0 0.561498 6.197751 14.202238 40 1 0 0.636674 10.236131 12.709714 41 1 0 1.268835 9.385404 10.469539 42 1 0 4.668677 8.597131 4.970100 43 1 0 4.999611 6.932005 5.514448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059758 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440849 4.571780 0.966537 0.000000 6 N 6.810779 5.668430 5.610939 4.194243 4.765956 7 N 6.491193 5.410775 3.612418 4.005749 4.648609 8 N 5.287127 5.479070 3.704571 2.858792 3.632402 9 N 2.601545 7.616929 4.740658 4.200532 4.262851 10 N 9.340489 14.576469 11.584417 11.709464 11.636111 11 C 7.241709 5.501638 4.854207 4.595993 5.169900 12 C 5.541617 5.628134 4.973873 3.035258 3.737646 13 C 4.252732 5.830446 2.983292 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525700 3.617749 2.362372 2.463963 2.523067 16 C 5.027407 2.346010 3.632066 2.790900 2.478327 17 C 6.310934 1.347013 4.090148 4.177293 3.810410 18 C 7.048353 2.372372 3.624479 5.064292 4.818845 19 C 6.718632 3.629048 2.369366 4.898025 4.851359 20 C 5.545338 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802822 2.867425 2.393043 2.697613 22 C 1.769270 6.641767 4.177500 2.861060 2.989122 23 C 1.680986 8.371757 6.593051 4.419268 4.366166 24 C 2.560208 8.510948 6.059647 4.890891 4.877312 25 C 3.989390 9.733967 7.067453 6.350242 6.312807 26 C 4.673175 10.797545 8.420455 7.290403 7.217620 27 C 6.051890 11.973115 9.437653 8.631502 8.551430 28 C 6.758136 12.188918 9.294855 9.125887 9.064685 29 C 6.313446 11.264533 8.093252 8.402058 8.370612 30 C 5.006579 10.010699 6.888926 7.019505 7.004368 31 C 8.181890 13.496723 10.540610 10.550577 10.481941 32 H 8.287619 5.793859 5.429312 5.613607 6.125598 33 H 4.976704 6.014257 5.568018 2.731051 3.430612 34 H 4.736287 2.554481 4.532870 2.450176 1.971188 35 H 8.039503 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197479 3.374687 3.660453 37 H 2.414237 9.140230 7.660980 5.190522 5.092237 38 H 4.382365 10.826125 8.803646 7.130588 7.041792 39 H 6.736330 12.822282 10.463090 9.411839 9.314374 40 H 7.149935 11.628951 8.228975 9.037173 9.019197 41 H 4.963955 9.352653 5.950305 6.595648 6.613769 42 H 4.915884 6.231128 2.319030 3.301511 4.064145 43 H 3.897566 6.723783 3.877106 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002197 6.929587 6.025708 0.000000 10 N 15.552048 14.357195 13.523189 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516782 12 C 1.320105 2.205808 1.345778 6.787175 14.304048 13 C 3.592297 2.430270 1.440379 4.668417 12.104332 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484969 3.304201 2.947657 4.639162 12.053429 16 C 4.470645 3.855150 3.565068 5.562726 12.891963 17 C 5.183061 4.477082 4.553499 6.595249 13.669236 18 C 5.880429 4.693089 5.039284 6.837701 13.649363 19 C 5.869489 4.232942 4.611761 6.139584 12.896636 20 C 5.192121 3.494934 3.581881 5.041270 12.115046 21 C 5.764518 4.599176 3.765620 2.377565 9.926288 22 C 6.732478 5.833797 4.842907 1.341949 8.896676 23 C 8.441595 7.955564 6.796500 2.303928 7.769448 24 C 8.857441 8.011273 6.991066 1.335947 6.853958 25 C 10.280549 9.321496 8.355852 2.435663 5.383671 26 C 11.270623 10.483955 9.437967 3.713744 4.829004 27 C 12.590883 11.707816 10.706629 4.855437 3.506360 28 C 13.002571 11.894531 11.009365 5.056437 2.591693 29 C 12.161923 10.889838 10.103836 4.214263 3.508034 30 C 10.792640 9.567371 8.752563 2.829888 4.828951 31 C 14.407074 13.246938 12.392102 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955430 16.434181 33 H 2.151071 3.232179 2.132633 6.574538 13.992113 34 H 4.291789 4.220677 3.696648 5.770255 13.117520 35 H 6.712219 5.591911 6.049148 7.761990 14.317292 36 H 6.271098 4.752632 4.175316 2.554846 9.726230 37 H 9.156247 8.851441 7.640333 3.340646 7.706736 38 H 11.113714 10.541357 9.410452 4.073095 5.627621 39 H 13.385446 12.611180 11.562131 5.818470 3.488823 40 H 12.664007 11.238469 10.558011 4.853348 3.490832 41 H 10.203430 8.824270 8.115174 2.468841 5.647671 42 H 4.204827 2.496776 2.051474 4.772331 11.978522 43 H 3.976989 3.229433 2.076833 4.559663 11.819905 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769914 2.560183 1.561687 0.000000 16 C 4.344715 3.973132 3.595998 2.563681 1.398169 17 C 4.845624 4.977195 4.736248 3.832179 2.395859 18 C 5.237746 5.729098 5.113542 4.359839 2.798180 19 C 5.075359 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650665 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825361 5.510700 3.564627 2.565755 3.608866 23 C 8.804507 7.156601 5.616296 4.720523 5.829739 24 C 9.012888 7.592355 5.670554 4.786020 5.750359 25 C 10.377923 9.017939 6.991394 6.156783 7.027253 26 C 11.481995 9.981351 8.108464 7.287297 8.231239 27 C 12.749614 11.305169 9.345236 8.548279 9.428780 28 C 13.017841 11.747959 9.605635 8.834281 9.585296 29 C 12.061901 10.948845 8.689735 7.934472 8.579968 30 C 10.717966 9.578863 7.348146 6.561054 7.249264 31 C 14.392286 13.156244 10.978662 10.229296 10.939772 32 H 1.081783 3.132121 4.452899 5.275256 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164458 34 H 4.495377 3.750662 3.837860 2.795668 2.181849 35 H 6.026677 6.687190 6.189187 5.445186 3.883816 36 H 5.947938 5.246378 2.895133 2.195067 2.666982 37 H 9.627923 7.871384 6.526550 5.665853 6.792156 38 H 11.451946 9.813881 8.151090 7.331641 8.366284 39 H 13.614999 12.087489 10.224946 9.434115 10.358080 40 H 12.455952 11.492484 9.144186 8.431199 8.955903 41 H 10.017103 9.040678 6.715373 5.953416 6.518797 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541186 4.669934 4.969510 4.268216 2.992809 22 C 4.481042 5.646676 6.066908 5.478818 4.284278 23 C 6.414626 7.601896 8.201557 7.777133 6.647644 24 C 6.526758 7.604460 7.972082 7.378931 6.293462 25 C 7.832326 8.819850 9.068353 8.414743 7.409759 26 C 8.944860 9.968051 10.311511 9.730043 8.716888 27 C 10.171567 11.131189 11.384086 10.758493 9.803449 28 C 10.415781 11.274399 11.356389 10.634856 9.762458 29 C 9.484576 10.279710 10.246078 9.450756 8.620343 30 C 8.159924 9.012830 9.046600 8.269326 7.368937 31 C 11.775621 12.585889 12.607039 11.865924 11.047050 32 H 5.000524 5.241923 5.486747 5.394262 5.087047 33 H 4.300708 5.449004 6.348564 6.246559 5.236247 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849476 4.837429 3.896307 2.686478 37 H 7.271938 8.465386 9.144310 8.791257 7.676337 38 H 8.983153 10.074749 10.556852 10.065865 9.009089 39 H 11.048410 12.031742 12.345817 11.764370 10.798293 40 H 9.906728 10.604597 10.430585 9.569045 8.830637 41 H 7.503152 8.288313 8.207321 7.353794 6.492456 42 H 4.066164 5.018245 5.097705 4.181059 2.926680 43 H 4.459002 5.692813 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471990 5.548944 4.971853 3.755161 2.420694 30 C 5.105804 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743638 6.621182 5.691925 4.221625 32 H 6.597217 7.805805 9.843001 10.006235 11.351952 33 H 4.647363 5.272129 6.604449 7.213962 8.658955 34 H 3.873379 4.587920 6.222886 6.566128 7.934754 35 H 6.005544 7.060658 9.142106 8.880170 9.914689 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943585 38 H 6.202788 4.841564 2.712819 2.746667 2.167436 39 H 8.153739 6.872809 5.057083 4.651609 3.403793 40 H 6.954512 6.191980 5.917819 4.623419 3.405013 41 H 4.477279 3.778331 4.072515 2.667565 2.149516 42 H 2.693495 3.888618 6.088769 5.900608 7.096778 43 H 2.770972 3.487055 5.207082 5.385769 6.700957 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487673 13.739088 13.958970 12.959263 11.629403 33 H 9.508115 10.859791 11.418601 10.730034 9.361363 34 H 8.930899 10.212533 10.597676 9.780834 8.437131 35 H 11.152628 12.179120 12.099173 10.973427 9.829081 36 H 6.252520 7.325334 7.314224 6.223271 4.923510 37 H 2.884885 4.218200 5.267033 5.308200 4.319900 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300903 9.451888 9.560792 8.541515 7.253618 43 H 7.710241 8.960919 9.317971 8.508400 7.182898 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837303 4.164441 0.000000 34 H 11.983947 5.223556 3.852241 0.000000 35 H 13.306159 6.127080 7.329624 4.260525 0.000000 36 H 8.631924 6.781920 5.425936 4.510731 5.821339 37 H 6.598478 10.681997 7.213096 6.970206 10.069035 38 H 4.576446 12.487341 9.237033 8.839093 11.425723 39 H 2.672267 14.623644 11.576040 11.020429 13.141297 40 H 2.674152 13.303232 11.360617 10.303516 11.100499 41 H 4.593662 10.882743 8.935310 7.895423 8.977378 42 H 10.884597 4.586778 3.829323 4.541471 6.136481 43 H 10.692808 5.131888 2.758350 4.519482 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607793 2.211026 0.000000 39 H 8.326329 4.659040 2.450596 0.000000 40 H 6.547830 6.333919 4.960889 4.306018 0.000000 41 H 4.114860 4.805120 4.303109 4.959284 2.478255 42 H 2.668563 7.062685 8.474446 10.385486 8.879471 43 H 3.314976 6.034963 7.673019 9.783336 9.040151 41 42 43 41 H 0.000000 42 H 6.513381 0.000000 43 H 6.670142 1.782829 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): 0.3167423 0.0585090 0.0553885 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 2805.6456344547 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2305 2127. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3342 2672. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000214 0.000000076 0.000000177 2 9 -0.000001524 -0.000000484 0.000000721 3 9 -0.000000594 -0.000000204 -0.000000450 4 8 -0.000000515 -0.000000170 -0.000000016 5 1 -0.000000557 -0.000000174 0.000000277 6 7 -0.000001407 -0.000000493 -0.000000692 7 7 -0.000001320 -0.000000388 -0.000000832 8 7 -0.000000852 -0.000000316 -0.000000704 9 7 0.000000515 0.000000185 0.000000055 10 7 0.000002550 0.000000828 0.000000491 11 6 -0.000001540 -0.000000522 -0.000000788 12 6 -0.000001268 -0.000000375 -0.000000654 13 6 -0.000000592 -0.000000195 -0.000000638 14 6 -0.000000481 -0.000000154 -0.000000199 15 6 -0.000000787 -0.000000271 0.000000008 16 6 -0.000001025 -0.000000329 0.000000303 17 6 -0.000001286 -0.000000394 0.000000436 18 6 -0.000001278 -0.000000387 0.000000346 19 6 -0.000001067 -0.000000396 0.000000008 20 6 -0.000000778 -0.000000234 -0.000000170 21 6 -0.000000119 -0.000000030 -0.000000178 22 6 0.000000172 0.000000029 0.000000072 23 6 0.000000697 0.000000225 0.000000288 24 6 0.000000805 0.000000249 0.000000240 25 6 0.000001152 0.000000397 0.000000261 26 6 0.000001458 0.000000473 0.000000409 27 6 0.000001809 0.000000604 0.000000479 28 6 0.000001886 0.000000601 0.000000391 29 6 0.000001601 0.000000517 0.000000256 30 6 0.000001247 0.000000390 0.000000187 31 6 0.000002239 0.000000735 0.000000462 32 1 -0.000001802 -0.000000595 -0.000000918 33 1 -0.000000971 -0.000000325 -0.000000509 34 1 -0.000001050 -0.000000334 0.000000400 35 1 -0.000001469 -0.000000474 0.000000479 36 1 -0.000000082 -0.000000021 -0.000000229 37 1 0.000000841 0.000000274 0.000000417 38 1 0.000001411 0.000000468 0.000000481 39 1 0.000002042 0.000000668 0.000000576 40 1 0.000001644 0.000000535 0.000000190 41 1 0.000001013 0.000000328 0.000000089 42 1 -0.000000541 -0.000000181 -0.000000799 43 1 -0.000000390 -0.000000137 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002550 RMS 0.000000793 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 0.000000014 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= 5.91D-12 DEPred=-2.12D-12 R=-2.79D+00 Trust test=-2.79D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-4.35716071D-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= 8.86365009D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 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2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00000 0.00000 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10572 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04184 0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00000 0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00000 0.00000 -2.17957 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10033 -0.00000 0.00000 -0.00001 -0.00001 0.10032 D46 -3.03403 -0.00000 0.00000 -0.00000 -0.00000 -3.03404 D47 -1.94736 -0.00000 0.00000 -0.00001 -0.00001 -1.94737 D48 1.20147 -0.00000 0.00000 -0.00001 -0.00001 1.20146 D49 2.23810 -0.00000 0.00000 -0.00001 -0.00001 2.23809 D50 -0.89626 -0.00000 0.00000 -0.00001 -0.00001 -0.89626 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 -0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 -0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09276 -0.00000 0.00000 -0.00004 -0.00004 -3.09281 D80 0.04964 -0.00000 0.00000 -0.00004 -0.00004 0.04959 D81 0.05912 -0.00000 0.00000 -0.00005 -0.00005 0.05908 D82 -3.08167 -0.00000 0.00000 -0.00004 -0.00004 -3.08171 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13514 -0.00000 0.00000 -0.00000 -0.00000 -3.13515 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13671 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.174935D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200637 5.357081 7.722680 2 9 0 -0.350332 7.417667 1.470757 3 9 0 2.953033 10.149579 4.813952 4 8 0 2.730520 5.925537 5.047785 5 1 0 1.785870 5.732431 4.980419 6 7 0 5.157764 6.088621 1.631126 7 7 0 4.905913 8.150341 2.525101 8 7 0 4.746082 7.199316 3.470545 9 7 0 1.883081 7.727619 8.746275 10 7 0 -0.105869 9.147193 15.942159 11 6 0 5.151227 7.434033 1.443930 12 6 0 4.894561 5.980231 2.920177 13 6 0 4.414737 7.548956 4.827989 14 6 0 2.915059 7.316999 5.135231 15 6 0 2.014599 8.094477 4.123518 16 6 0 1.193858 7.391053 3.236693 17 6 0 0.433597 8.105354 2.323391 18 6 0 0.416627 9.500915 2.307416 19 6 0 1.256349 10.198348 3.160840 20 6 0 2.045558 9.486270 4.024507 21 6 0 2.563434 7.842089 6.471009 22 6 0 2.206549 7.121617 7.593471 23 6 0 1.769026 5.504591 9.340601 24 6 0 1.643032 6.851166 9.725541 25 6 0 1.270526 7.320971 11.068314 26 6 0 1.069432 6.427816 12.128639 27 6 0 0.715359 6.893326 13.384772 28 6 0 0.558096 8.269107 13.595889 29 6 0 0.758891 9.171608 12.542469 30 6 0 1.112210 8.695747 11.291219 31 6 0 0.191978 8.753361 14.890239 32 1 0 5.338800 7.900884 0.486265 33 1 0 4.803956 5.067567 3.491066 34 1 0 1.168697 6.308307 3.199120 35 1 0 -0.299772 9.996160 1.651410 36 1 0 2.577584 8.920123 6.596197 37 1 0 1.618279 4.621557 9.947180 38 1 0 1.190672 5.359524 11.987079 39 1 0 0.561399 6.197748 14.202212 40 1 0 0.636755 10.236139 12.709728 41 1 0 1.268924 9.385409 10.469556 42 1 0 4.668680 8.597142 4.970091 43 1 0 4.999628 6.932018 5.514439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059745 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785494 4.951085 4.236357 0.000000 5 H 2.798734 4.440846 4.571781 0.966537 0.000000 6 N 6.810784 5.668439 5.610935 4.194242 4.765953 7 N 6.491198 5.410782 3.612413 4.005749 4.648607 8 N 5.287133 5.479076 3.704567 2.858791 3.632400 9 N 2.601545 7.616913 4.740659 4.200533 4.262850 10 N 9.340490 14.576437 11.584415 11.709464 11.636108 11 C 7.241713 5.501649 4.854203 4.595993 5.169897 12 C 5.541622 5.628138 4.973869 3.035256 3.737641 13 C 4.252739 5.830449 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525695 3.617749 2.362372 2.463963 2.523065 16 C 5.027397 2.346010 3.632066 2.790900 2.478324 17 C 6.310923 1.347013 4.090148 4.177293 3.810407 18 C 7.048343 2.372372 3.624479 5.064292 4.818843 19 C 6.718625 3.629048 2.369366 4.898026 4.851358 20 C 5.545334 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802818 2.867426 2.393043 2.697614 22 C 1.769270 6.641756 4.177501 2.861060 2.989122 23 C 1.680987 8.371737 6.593052 4.419268 4.366163 24 C 2.560208 8.510927 6.059648 4.890891 4.877310 25 C 3.989391 9.733943 7.067454 6.350243 6.312804 26 C 4.673176 10.797499 8.420458 7.290404 7.217610 27 C 6.051891 11.973069 9.437654 8.631502 8.551421 28 C 6.758137 12.188889 9.294854 9.125887 9.064682 29 C 6.313447 11.264524 8.093248 8.402058 8.370616 30 C 5.006579 10.010694 6.888922 7.019505 7.004374 31 C 8.181891 13.496692 10.540608 10.550577 10.481939 32 H 8.287623 5.793872 5.429308 5.613607 6.125596 33 H 4.976710 6.014259 5.568014 2.731048 3.430607 34 H 4.736277 2.554480 4.532870 2.450177 1.971183 35 H 8.039491 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090994 2.197481 3.374687 3.660455 37 H 2.414237 9.140209 7.660981 5.190522 5.092233 38 H 4.382367 10.826065 8.803653 7.130589 7.041776 39 H 6.736332 12.822224 10.463093 9.411839 9.314361 40 H 7.149936 11.628955 8.228968 9.037173 9.019205 41 H 4.963955 9.352668 5.950298 6.595649 6.613782 42 H 4.915891 6.231131 2.319026 3.301511 4.064145 43 H 3.897577 6.723786 3.877103 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002200 6.929589 6.025712 0.000000 10 N 15.552053 14.357198 13.523196 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516786 12 C 1.320105 2.205808 1.345778 6.787178 14.304054 13 C 3.592297 2.430270 1.440379 4.668422 12.104339 14 C 4.337902 3.386848 2.477433 3.777992 11.369490 15 C 4.484970 3.304203 2.947658 4.639155 12.053418 16 C 4.470651 3.855156 3.565073 5.562715 12.891943 17 C 5.183068 4.477088 4.553503 6.595234 13.669210 18 C 5.880434 4.693094 5.039287 6.837687 13.649335 19 C 5.869490 4.232944 4.611762 6.139574 12.896616 20 C 5.192120 3.494933 3.581880 5.041264 12.115034 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732481 5.833799 4.842910 1.341949 8.896676 23 C 8.441601 7.955570 6.796507 2.303928 7.769450 24 C 8.857447 8.011278 6.991073 1.335947 6.853958 25 C 10.280555 9.321501 8.355859 2.435663 5.383672 26 C 11.270638 10.483970 9.437985 3.713745 4.829004 27 C 12.590897 11.707830 10.706645 4.855438 3.506360 28 C 13.002577 11.894535 11.009372 5.056437 2.591693 29 C 12.161920 10.889832 10.103832 4.214261 3.508034 30 C 10.792637 9.567365 8.752558 2.829886 4.828951 31 C 14.407080 13.246942 12.392108 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574542 13.992121 34 H 4.291797 4.220684 3.696654 5.770244 13.117501 35 H 6.712225 5.591917 6.049151 7.761973 14.317257 36 H 6.271097 4.752631 4.175315 2.554845 9.726227 37 H 9.156254 8.851447 7.640340 3.340646 7.706740 38 H 11.113738 10.541381 9.410480 4.073097 5.627620 39 H 13.385465 12.611199 11.562153 5.818471 3.488823 40 H 12.663998 11.238456 10.558000 4.853346 3.490832 41 H 10.203418 8.824254 8.115158 2.468838 5.647671 42 H 4.204827 2.496775 2.051474 4.772337 11.978529 43 H 3.976989 3.229433 2.076833 4.559672 11.819918 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344722 3.973134 3.596000 2.563682 1.398170 17 C 4.845632 4.977197 4.736250 3.832180 2.395859 18 C 5.237752 5.729100 5.113543 4.359839 2.798179 19 C 5.075361 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423971 22 C 6.825363 5.510702 3.564632 2.565755 3.608861 23 C 8.804513 7.156608 5.616305 4.720524 5.829732 24 C 9.012893 7.592361 5.670562 4.786021 5.750352 25 C 10.377928 9.017946 6.991402 6.156783 7.027244 26 C 11.482009 9.981368 8.108484 7.287300 8.231225 27 C 12.749627 11.305185 9.345255 8.548280 9.428765 28 C 13.017845 11.747966 9.605642 8.834280 9.585286 29 C 12.061897 10.948842 8.689730 7.934469 8.579962 30 C 10.717961 9.578859 7.348140 6.561051 7.249260 31 C 14.392290 13.156250 10.978669 10.229296 10.939761 32 H 1.081783 3.132121 4.452899 5.275256 4.931267 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495386 3.750667 3.837864 2.795669 2.181849 35 H 6.026685 6.687192 6.189189 5.445186 3.883816 36 H 5.947937 5.246376 2.895132 2.195067 2.666981 37 H 9.627929 7.871391 6.526558 5.665853 6.792149 38 H 11.451969 9.813908 8.151122 7.331646 8.366267 39 H 13.615017 12.087511 10.224971 9.434118 10.358062 40 H 12.455940 11.492474 9.144174 8.431195 8.955902 41 H 10.017089 9.040664 6.715355 5.953412 6.518800 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541183 4.669930 4.969506 4.268213 2.992808 22 C 4.481033 5.646666 6.066899 5.478811 4.284274 23 C 6.414612 7.601879 8.201541 7.777122 6.647638 24 C 6.526744 7.604442 7.972065 7.378919 6.293456 25 C 7.832310 8.819829 9.068332 8.414728 7.409751 26 C 8.944832 9.968014 10.311475 9.730019 8.716875 27 C 10.171539 11.131152 11.384049 10.758467 9.803435 28 C 10.415763 11.274374 11.356363 10.634837 9.762447 29 C 9.484569 10.279702 10.246067 9.450747 8.620337 30 C 8.159920 9.012825 9.046593 8.269320 7.368933 31 C 11.775602 12.585864 12.607012 11.865904 11.047038 32 H 5.000532 5.241932 5.486755 5.394265 5.087047 33 H 4.300709 5.449005 6.348564 6.246557 5.236244 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849474 4.837427 3.896306 2.686478 37 H 7.271924 8.465369 9.144293 8.791246 7.676331 38 H 8.983117 10.074701 10.556806 10.065835 9.009074 39 H 11.048376 12.031695 12.345771 11.764338 10.798277 40 H 9.906729 10.604598 10.430585 9.569043 8.830634 41 H 7.503160 8.288324 8.207331 7.353799 6.492457 42 H 4.066166 5.018247 5.097706 4.181059 2.926679 43 H 4.459005 5.692815 6.155333 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105801 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805807 9.843006 10.006239 11.351956 33 H 4.647362 5.272131 6.604457 7.213968 8.658963 34 H 3.873376 4.587911 6.222872 6.566114 7.934738 35 H 6.005540 7.060647 9.142088 8.880150 9.914664 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202793 4.841567 2.712819 2.746668 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954508 6.191978 5.917820 4.623419 3.405013 41 H 4.477273 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888623 6.088779 5.900617 7.096787 43 H 2.770974 3.487063 5.207096 5.385782 6.700971 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487686 13.739099 13.958974 12.959258 11.629398 33 H 9.508134 10.859808 11.418609 10.730032 9.361360 34 H 8.930870 10.212505 10.597659 9.780828 8.437128 35 H 11.152584 12.179074 12.099141 10.973414 9.829074 36 H 6.252522 7.325335 7.314222 6.223266 4.923505 37 H 2.884886 4.218203 5.267037 5.308204 4.319904 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300926 9.451909 9.560800 8.541509 7.253611 43 H 7.710273 8.960948 9.317985 8.508397 7.182893 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837312 4.164441 0.000000 34 H 11.983928 5.223566 3.852243 0.000000 35 H 13.306125 6.127091 7.329625 4.260524 0.000000 36 H 8.631921 6.781919 5.425934 4.510729 5.821336 37 H 6.598482 10.682002 7.213104 6.970191 10.069016 38 H 4.576446 12.487362 9.237061 8.839055 11.425667 39 H 2.672267 14.623660 11.576064 11.020393 13.141240 40 H 2.674152 13.303221 11.360608 10.303518 11.100498 41 H 4.593662 10.882730 8.935298 7.895432 8.977390 42 H 10.884605 4.586778 3.829323 4.541474 6.136482 43 H 10.692821 5.131887 2.758351 4.519486 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607799 2.211025 0.000000 39 H 8.326332 4.659042 2.450595 0.000000 40 H 6.547822 6.333924 4.960889 4.306018 0.000000 41 H 4.114851 4.805124 4.303109 4.959284 2.478254 42 H 2.668561 7.062694 8.474482 10.385515 8.879454 43 H 3.314975 6.034977 7.673067 9.783375 9.040136 41 42 43 41 H 0.000000 42 H 6.513358 0.000000 43 H 6.670118 1.782829 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): 0.3167417 0.0585090 0.0553885 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 2805.6458551264 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1697 178. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3077 2927. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000233 0.000000078 0.000000206 2 9 -0.000001539 -0.000000490 0.000000724 3 9 -0.000000559 -0.000000176 -0.000000459 4 8 -0.000000546 -0.000000177 0.000000000 5 1 -0.000000538 -0.000000173 0.000000273 6 7 -0.000001601 -0.000000486 -0.000000721 7 7 -0.000001112 -0.000000435 -0.000000802 8 7 -0.000001122 -0.000000324 -0.000000687 9 7 0.000000520 0.000000151 0.000000077 10 7 0.000002540 0.000000832 0.000000505 11 6 -0.000001538 -0.000000485 -0.000000874 12 6 -0.000000940 -0.000000374 -0.000000570 13 6 -0.000000577 -0.000000202 -0.000000623 14 6 -0.000000527 -0.000000166 -0.000000175 15 6 -0.000000774 -0.000000238 -0.000000017 16 6 -0.000001047 -0.000000331 0.000000273 17 6 -0.000001287 -0.000000433 0.000000452 18 6 -0.000001301 -0.000000447 0.000000279 19 6 -0.000001017 -0.000000266 0.000000030 20 6 -0.000000847 -0.000000301 -0.000000102 21 6 -0.000000129 -0.000000055 -0.000000084 22 6 0.000000214 0.000000099 -0.000000025 23 6 0.000000650 0.000000214 0.000000320 24 6 0.000000776 0.000000268 0.000000180 25 6 0.000001187 0.000000363 0.000000293 26 6 0.000001467 0.000000480 0.000000431 27 6 0.000001829 0.000000597 0.000000459 28 6 0.000001877 0.000000631 0.000000396 29 6 0.000001577 0.000000506 0.000000256 30 6 0.000001222 0.000000425 0.000000209 31 6 0.000002267 0.000000722 0.000000412 32 1 -0.000001810 -0.000000593 -0.000000927 33 1 -0.000000968 -0.000000314 -0.000000521 34 1 -0.000001044 -0.000000334 0.000000391 35 1 -0.000001473 -0.000000464 0.000000468 36 1 -0.000000084 -0.000000043 -0.000000246 37 1 0.000000847 0.000000284 0.000000432 38 1 0.000001434 0.000000462 0.000000468 39 1 0.000002051 0.000000669 0.000000576 40 1 0.000001637 0.000000529 0.000000186 41 1 0.000001003 0.000000325 0.000000086 42 1 -0.000000545 -0.000000191 -0.000000793 43 1 -0.000000400 -0.000000136 -0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002540 RMS 0.000000793 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 0.000000018 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= -2.96D-11 DEPred=-4.17D-12 R= 7.08D+00 Trust test= 7.08D+00 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-6.03339686D-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= 8.86365013D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 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2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00000 -0.00000 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00000 -0.00000 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 -0.00000 -0.00000 3.10572 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 -0.00000 -0.00000 -1.31345 D24 2.85453 -0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 -0.00000 -0.00000 -0.04184 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17957 -0.00000 0.00000 -0.00000 -0.00000 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00000 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0.00005 0.00005 0.05912 D82 -3.08171 0.00000 0.00000 0.00005 0.00005 -3.08166 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.760070D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200617 5.357082 7.722677 2 9 0 -0.350315 7.417689 1.470729 3 9 0 2.953037 10.149580 4.813956 4 8 0 2.730498 5.925539 5.047783 5 1 0 1.785846 5.732439 4.980415 6 7 0 5.157762 6.088609 1.631136 7 7 0 4.905919 8.150330 2.525111 8 7 0 4.746078 7.199305 3.470554 9 7 0 1.883071 7.727621 8.746274 10 7 0 -0.105850 9.147186 15.942170 11 6 0 5.151233 7.434021 1.443941 12 6 0 4.894554 5.980220 2.920186 13 6 0 4.414728 7.548946 4.827996 14 6 0 2.915046 7.316999 5.135230 15 6 0 2.014597 8.094483 4.123511 16 6 0 1.193862 7.391065 3.236678 17 6 0 0.433611 8.105371 2.323371 18 6 0 0.416649 9.500932 2.307397 19 6 0 1.256367 10.198359 3.160829 20 6 0 2.045564 9.486276 4.024503 21 6 0 2.563420 7.842090 6.471008 22 6 0 2.206535 7.121619 7.593469 23 6 0 1.769012 5.504593 9.340599 24 6 0 1.643025 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068316 26 6 0 1.069487 6.427819 12.128654 27 6 0 0.715419 6.893327 13.384788 28 6 0 0.558105 8.269103 13.595895 29 6 0 0.758844 9.171602 12.542463 30 6 0 1.112159 8.695743 11.291211 31 6 0 0.191992 8.753355 14.890248 32 1 0 5.338813 7.900871 0.486277 33 1 0 4.803942 5.067556 3.491075 34 1 0 1.168696 6.308319 3.199104 35 1 0 -0.299741 9.996181 1.651384 36 1 0 2.577573 8.920124 6.596196 37 1 0 1.618261 4.621559 9.947179 38 1 0 1.190770 5.359530 11.987102 39 1 0 0.561504 6.197751 14.202239 40 1 0 0.636670 10.236130 12.709714 41 1 0 1.268830 9.385404 10.469539 42 1 0 4.668677 8.597130 4.970101 43 1 0 4.999610 6.932004 5.514449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059759 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798737 4.440850 4.571780 0.966537 0.000000 6 N 6.810778 5.668430 5.610939 4.194243 4.765956 7 N 6.491193 5.410774 3.612418 4.005749 4.648609 8 N 5.287126 5.479070 3.704571 2.858792 3.632403 9 N 2.601545 7.616930 4.740658 4.200532 4.262851 10 N 9.340489 14.576471 11.584417 11.709464 11.636111 11 C 7.241708 5.501638 4.854207 4.595994 5.169900 12 C 5.541617 5.628134 4.973873 3.035258 3.737647 13 C 4.252732 5.830446 2.983293 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525700 3.617749 2.362372 2.463963 2.523067 16 C 5.027408 2.346010 3.632067 2.790900 2.478327 17 C 6.310935 1.347013 4.090148 4.177293 3.810410 18 C 7.048354 2.372372 3.624479 5.064292 4.818845 19 C 6.718633 3.629048 2.369366 4.898025 4.851359 20 C 5.545338 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802822 2.867425 2.393043 2.697613 22 C 1.769270 6.641768 4.177500 2.861060 2.989122 23 C 1.680986 8.371758 6.593051 4.419268 4.366166 24 C 2.560208 8.510950 6.059647 4.890891 4.877312 25 C 3.989390 9.733969 7.067453 6.350242 6.312807 26 C 4.673175 10.797547 8.420455 7.290403 7.217620 27 C 6.051890 11.973118 9.437653 8.631502 8.551431 28 C 6.758136 12.188920 9.294856 9.125887 9.064685 29 C 6.313446 11.264534 8.093253 8.402058 8.370612 30 C 5.006579 10.010700 6.888926 7.019505 7.004368 31 C 8.181889 13.496725 10.540610 10.550577 10.481941 32 H 8.287618 5.793858 5.429312 5.613607 6.125598 33 H 4.976704 6.014257 5.568019 2.731052 3.430613 34 H 4.736288 2.554481 4.532870 2.450176 1.971188 35 H 8.039504 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197479 3.374687 3.660453 37 H 2.414237 9.140231 7.660980 5.190522 5.092237 38 H 4.382365 10.826129 8.803646 7.130588 7.041793 39 H 6.736330 12.822285 10.463090 9.411839 9.314374 40 H 7.149935 11.628952 8.228975 9.037173 9.019196 41 H 4.963955 9.352652 5.950305 6.595648 6.613769 42 H 4.915883 6.231128 2.319030 3.301511 4.064145 43 H 3.897565 6.723783 3.877106 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929586 6.025707 0.000000 10 N 15.552048 14.357194 13.523189 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516782 12 C 1.320105 2.205808 1.345778 6.787175 14.304047 13 C 3.592297 2.430270 1.440379 4.668417 12.104332 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484969 3.304201 2.947657 4.639163 12.053430 16 C 4.470645 3.855150 3.565068 5.562727 12.891964 17 C 5.183061 4.477082 4.553499 6.595249 13.669238 18 C 5.880428 4.693088 5.039284 6.837702 13.649365 19 C 5.869489 4.232942 4.611761 6.139585 12.896638 20 C 5.192121 3.494933 3.581881 5.041270 12.115047 21 C 5.764518 4.599175 3.765620 2.377565 9.926288 22 C 6.732478 5.833796 4.842907 1.341949 8.896676 23 C 8.441595 7.955564 6.796499 2.303928 7.769448 24 C 8.857441 8.011273 6.991066 1.335947 6.853958 25 C 10.280549 9.321496 8.355852 2.435663 5.383671 26 C 11.270622 10.483954 9.437966 3.713744 4.829004 27 C 12.590882 11.707816 10.706628 4.855437 3.506360 28 C 13.002571 11.894530 11.009365 5.056437 2.591693 29 C 12.161923 10.889838 10.103837 4.214263 3.508034 30 C 10.792641 9.567372 8.752563 2.829888 4.828951 31 C 14.407074 13.246938 12.392101 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955430 16.434180 33 H 2.151071 3.232179 2.132633 6.574539 13.992113 34 H 4.291788 4.220677 3.696648 5.770256 13.117521 35 H 6.712218 5.591911 6.049147 7.761991 14.317295 36 H 6.271098 4.752632 4.175316 2.554846 9.726230 37 H 9.156247 8.851441 7.640332 3.340646 7.706735 38 H 11.113713 10.541355 9.410450 4.073094 5.627621 39 H 13.385445 12.611179 11.562129 5.818470 3.488823 40 H 12.664007 11.238469 10.558012 4.853348 3.490832 41 H 10.203431 8.824271 8.115175 2.468841 5.647671 42 H 4.204827 2.496776 2.051474 4.772330 11.978521 43 H 3.976989 3.229433 2.076833 4.559662 11.819904 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769914 2.560183 1.561687 0.000000 16 C 4.344715 3.973132 3.595998 2.563681 1.398169 17 C 4.845624 4.977194 4.736248 3.832179 2.395859 18 C 5.237745 5.729098 5.113542 4.359839 2.798180 19 C 5.075358 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650665 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825361 5.510700 3.564627 2.565755 3.608866 23 C 8.804507 7.156601 5.616296 4.720523 5.829739 24 C 9.012888 7.592354 5.670553 4.786020 5.750360 25 C 10.377923 9.017939 6.991393 6.156783 7.027253 26 C 11.481994 9.981350 8.108462 7.287297 8.231240 27 C 12.749614 11.305169 9.345235 8.548279 9.428781 28 C 13.017841 11.747959 9.605634 8.834281 9.585297 29 C 12.061901 10.948846 8.689735 7.934472 8.579968 30 C 10.717966 9.578864 7.348146 6.561054 7.249264 31 C 14.392286 13.156243 10.978661 10.229296 10.939773 32 H 1.081783 3.132121 4.452899 5.275256 4.931264 33 H 3.148258 1.080315 2.845372 3.366181 4.164458 34 H 4.495377 3.750662 3.837860 2.795668 2.181848 35 H 6.026676 6.687190 6.189187 5.445186 3.883816 36 H 5.947938 5.246378 2.895133 2.195067 2.666982 37 H 9.627923 7.871384 6.526549 5.665853 6.792157 38 H 11.451945 9.813880 8.151088 7.331641 8.366285 39 H 13.614998 12.087488 10.224945 9.434115 10.358081 40 H 12.455952 11.492484 9.144187 8.431199 8.955904 41 H 10.017104 9.040679 6.715374 5.953417 6.518797 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541187 4.669935 4.969511 4.268216 2.992809 22 C 4.481042 5.646677 6.066909 5.478818 4.284278 23 C 6.414627 7.601897 8.201558 7.777134 6.647644 24 C 6.526759 7.604461 7.972083 7.378932 6.293463 25 C 7.832327 8.819851 9.068354 8.414744 7.409760 26 C 8.944861 9.968053 10.311513 9.730045 8.716889 27 C 10.171568 11.131191 11.384088 10.758494 9.803450 28 C 10.415782 11.274400 11.356390 10.634857 9.762458 29 C 9.484576 10.279711 10.246079 9.450757 8.620343 30 C 8.159924 9.012831 9.046600 8.269326 7.368937 31 C 11.775622 12.585891 12.607041 11.865925 11.047050 32 H 5.000523 5.241922 5.486746 5.394261 5.087046 33 H 4.300709 5.449004 6.348564 6.246559 5.236247 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837430 3.896307 2.686478 37 H 7.271939 8.465387 9.144311 8.791257 7.676337 38 H 8.983155 10.074752 10.556854 10.065866 9.009090 39 H 11.048412 12.031744 12.345820 11.764371 10.798294 40 H 9.906728 10.604597 10.430586 9.569046 8.830637 41 H 7.503152 8.288312 8.207321 7.353794 6.492456 42 H 4.066164 5.018246 5.097705 4.181059 2.926680 43 H 4.459002 5.692813 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020046 4.726747 3.019094 2.506616 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743638 6.621182 5.691925 4.221625 32 H 6.597216 7.805805 9.843000 10.006234 11.351952 33 H 4.647363 5.272129 6.604449 7.213962 8.658955 34 H 3.873379 4.587920 6.222887 6.566129 7.934755 35 H 6.005545 7.060659 9.142108 8.880172 9.914691 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943585 38 H 6.202787 4.841564 2.712819 2.746667 2.167436 39 H 8.153739 6.872809 5.057083 4.651609 3.403793 40 H 6.954513 6.191980 5.917819 4.623419 3.405013 41 H 4.477279 3.778331 4.072515 2.667565 2.149516 42 H 2.693495 3.888617 6.088769 5.900607 7.096778 43 H 2.770972 3.487055 5.207081 5.385768 6.700956 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487673 13.739087 13.958970 12.959263 11.629403 33 H 9.508115 10.859790 11.418600 10.730035 9.361364 34 H 8.930901 10.212535 10.597677 9.780835 8.437132 35 H 11.152630 12.179122 12.099175 10.973428 9.829082 36 H 6.252520 7.325334 7.314224 6.223271 4.923510 37 H 2.884884 4.218200 5.267033 5.308200 4.319900 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300901 9.451887 9.560791 8.541515 7.253618 43 H 7.710239 8.960917 9.317971 8.508400 7.182899 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837303 4.164441 0.000000 34 H 11.983948 5.223556 3.852241 0.000000 35 H 13.306161 6.127079 7.329624 4.260525 0.000000 36 H 8.631924 6.781919 5.425936 4.510731 5.821339 37 H 6.598478 10.681997 7.213096 6.970207 10.069037 38 H 4.576446 12.487340 9.237031 8.839095 11.425726 39 H 2.672267 14.623643 11.576039 11.020431 13.141300 40 H 2.674152 13.303232 11.360617 10.303517 11.100499 41 H 4.593662 10.882744 8.935311 7.895423 8.977378 42 H 10.884596 4.586778 3.829323 4.541471 6.136481 43 H 10.692807 5.131888 2.758350 4.519482 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607793 2.211026 0.000000 39 H 8.326329 4.659040 2.450596 0.000000 40 H 6.547830 6.333919 4.960889 4.306018 0.000000 41 H 4.114861 4.805120 4.303109 4.959284 2.478255 42 H 2.668563 7.062684 8.474444 10.385484 8.879471 43 H 3.314976 6.034962 7.673016 9.783334 9.040152 41 42 43 41 H 0.000000 42 H 6.513382 0.000000 43 H 6.670143 1.782829 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): 0.3167423 0.0585090 0.0553885 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 2805.6456211890 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000044 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2515. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1779 1274. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2515. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3219 1008. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000210 0.000000073 0.000000175 2 9 -0.000001522 -0.000000482 0.000000721 3 9 -0.000000600 -0.000000209 -0.000000449 4 8 -0.000000510 -0.000000165 -0.000000017 5 1 -0.000000562 -0.000000177 0.000000277 6 7 -0.000001368 -0.000000492 -0.000000693 7 7 -0.000001361 -0.000000385 -0.000000840 8 7 -0.000000802 -0.000000313 -0.000000695 9 7 0.000000514 0.000000194 0.000000051 10 7 0.000002552 0.000000827 0.000000489 11 6 -0.000001538 -0.000000533 -0.000000776 12 6 -0.000001331 -0.000000368 -0.000000676 13 6 -0.000000595 -0.000000193 -0.000000638 14 6 -0.000000469 -0.000000155 -0.000000201 15 6 -0.000000792 -0.000000273 0.000000011 16 6 -0.000001018 -0.000000330 0.000000313 17 6 -0.000001287 -0.000000385 0.000000427 18 6 -0.000001272 -0.000000369 0.000000362 19 6 -0.000001079 -0.000000426 0.000000001 20 6 -0.000000766 -0.000000220 -0.000000184 21 6 -0.000000114 -0.000000028 -0.000000197 22 6 0.000000165 0.000000015 0.000000095 23 6 0.000000706 0.000000227 0.000000280 24 6 0.000000804 0.000000245 0.000000251 25 6 0.000001149 0.000000406 0.000000256 26 6 0.000001458 0.000000472 0.000000402 27 6 0.000001805 0.000000601 0.000000485 28 6 0.000001888 0.000000596 0.000000393 29 6 0.000001604 0.000000523 0.000000253 30 6 0.000001253 0.000000382 0.000000180 31 6 0.000002233 0.000000739 0.000000473 32 1 -0.000001801 -0.000000597 -0.000000915 33 1 -0.000000973 -0.000000328 -0.000000505 34 1 -0.000001052 -0.000000334 0.000000401 35 1 -0.000001468 -0.000000478 0.000000482 36 1 -0.000000083 -0.000000016 -0.000000227 37 1 0.000000841 0.000000271 0.000000415 38 1 0.000001407 0.000000468 0.000000483 39 1 0.000002041 0.000000668 0.000000576 40 1 0.000001645 0.000000537 0.000000191 41 1 0.000001014 0.000000329 0.000000090 42 1 -0.000000539 -0.000000178 -0.000000800 43 1 -0.000000388 -0.000000138 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002552 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000020 Search for a local minimum. Step number 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= 1.82D-12 DEPred=-4.76D-12 R=-3.82D-01 Trust test=-3.82D-01 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-8.36419215D-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= 8.86365008D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 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2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86444 0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10572 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31345 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00001 0.00001 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17956 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10033 -0.00000 0.00000 -0.00001 -0.00001 0.10032 D46 -3.03403 -0.00000 0.00000 -0.00001 -0.00001 -3.03404 D47 -1.94736 -0.00000 0.00000 -0.00001 -0.00001 -1.94737 D48 1.20147 -0.00000 0.00000 -0.00001 -0.00001 1.20146 D49 2.23810 -0.00000 0.00000 -0.00001 -0.00001 2.23809 D50 -0.89626 -0.00000 0.00000 -0.00001 -0.00001 -0.89627 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 -0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 -0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09276 -0.00000 0.00000 -0.00006 -0.00006 -3.09282 D80 0.04964 -0.00000 0.00000 -0.00006 -0.00006 0.04958 D81 0.05912 -0.00000 0.00000 -0.00006 -0.00006 0.05906 D82 -3.08166 -0.00000 0.00000 -0.00006 -0.00006 -3.08172 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13514 -0.00000 0.00000 -0.00001 -0.00001 -3.13515 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-7.563458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200642 5.357081 7.722681 2 9 0 -0.350337 7.417661 1.470764 3 9 0 2.953032 10.149579 4.813951 4 8 0 2.730526 5.925537 5.047786 5 1 0 1.785876 5.732429 4.980421 6 7 0 5.157764 6.088625 1.631123 7 7 0 4.905911 8.150344 2.525098 8 7 0 4.746083 7.199319 3.470543 9 7 0 1.883084 7.727618 8.746275 10 7 0 -0.105875 9.147195 15.942157 11 6 0 5.151225 7.434037 1.443927 12 6 0 4.894563 5.980235 2.920174 13 6 0 4.414740 7.548958 4.827987 14 6 0 2.915062 7.316998 5.135232 15 6 0 2.014599 8.094475 4.123519 16 6 0 1.193858 7.391050 3.236697 17 6 0 0.433593 8.105349 2.323397 18 6 0 0.416621 9.500911 2.307421 19 6 0 1.256344 10.198345 3.160843 20 6 0 2.045556 9.486268 4.024508 21 6 0 2.563438 7.842089 6.471010 22 6 0 2.206553 7.121617 7.593471 23 6 0 1.769029 5.504591 9.340601 24 6 0 1.643034 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069417 6.427816 12.128635 27 6 0 0.715342 6.893326 13.384767 28 6 0 0.558093 8.269108 13.595887 29 6 0 0.758903 9.171609 12.542471 30 6 0 1.112224 8.695748 11.291221 31 6 0 0.191974 8.753362 14.890237 32 1 0 5.338796 7.900888 0.486262 33 1 0 4.803960 5.067570 3.491064 34 1 0 1.168697 6.308303 3.199125 35 1 0 -0.299781 9.996154 1.651417 36 1 0 2.577588 8.920123 6.596197 37 1 0 1.618284 4.621557 9.947181 38 1 0 1.190645 5.359523 11.987073 39 1 0 0.561371 6.197748 14.202205 40 1 0 0.636779 10.236142 12.709732 41 1 0 1.268949 9.385411 10.469561 42 1 0 4.668681 8.597145 4.970088 43 1 0 4.999633 6.932022 5.514436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059741 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440845 4.571781 0.966537 0.000000 6 N 6.810786 5.668442 5.610934 4.194242 4.765952 7 N 6.491199 5.410785 3.612412 4.005749 4.648607 8 N 5.287134 5.479077 3.704566 2.858791 3.632399 9 N 2.601545 7.616908 4.740660 4.200533 4.262850 10 N 9.340491 14.576428 11.584414 11.709464 11.636108 11 C 7.241715 5.501652 4.854202 4.595993 5.169897 12 C 5.541624 5.628140 4.973867 3.035256 3.737640 13 C 4.252741 5.830449 2.983289 2.349549 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525693 3.617749 2.362372 2.463963 2.523065 16 C 5.027395 2.346010 3.632066 2.790900 2.478323 17 C 6.310920 1.347013 4.090148 4.177294 3.810406 18 C 7.048340 2.372372 3.624479 5.064292 4.818842 19 C 6.718623 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641752 4.177502 2.861061 2.989121 23 C 1.680987 8.371731 6.593052 4.419268 4.366162 24 C 2.560208 8.510921 6.059648 4.890891 4.877309 25 C 3.989391 9.733935 7.067454 6.350243 6.312804 26 C 4.673176 10.797486 8.420459 7.290404 7.217607 27 C 6.051891 11.973056 9.437655 8.631502 8.551419 28 C 6.758137 12.188881 9.294854 9.125887 9.064682 29 C 6.313447 11.264521 8.093247 8.402058 8.370618 30 C 5.006579 10.010693 6.888921 7.019505 7.004375 31 C 8.181891 13.496683 10.540608 10.550578 10.481938 32 H 8.287625 5.793875 5.429306 5.613607 6.125595 33 H 4.976712 6.014259 5.568013 2.731047 3.430605 34 H 4.736274 2.554480 4.532870 2.450178 1.971182 35 H 8.039487 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414236 9.140203 7.660981 5.190522 5.092232 38 H 4.382367 10.826048 8.803654 7.130590 7.041771 39 H 6.736332 12.822207 10.463094 9.411839 9.314357 40 H 7.149936 11.628956 8.228966 9.037173 9.019208 41 H 4.963955 9.352672 5.950296 6.595649 6.613786 42 H 4.915893 6.231131 2.319026 3.301511 4.064145 43 H 3.897580 6.723786 3.877102 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002200 6.929590 6.025713 0.000000 10 N 15.552055 14.357199 13.523197 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787179 14.304056 13 C 3.592297 2.430270 1.440379 4.668424 12.104341 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484971 3.304203 2.947658 4.639154 12.053415 16 C 4.470652 3.855158 3.565074 5.562712 12.891938 17 C 5.183070 4.477090 4.553505 6.595230 13.669202 18 C 5.880435 4.693095 5.039288 6.837683 13.649327 19 C 5.869491 4.232944 4.611762 6.139571 12.896610 20 C 5.192120 3.494933 3.581879 5.041262 12.115031 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833800 4.842911 1.341949 8.896675 23 C 8.441604 7.955572 6.796509 2.303928 7.769450 24 C 8.857448 8.011280 6.991075 1.335947 6.853958 25 C 10.280557 9.321503 8.355861 2.435663 5.383672 26 C 11.270643 10.483974 9.437990 3.713745 4.829004 27 C 12.590901 11.707834 10.706650 4.855438 3.506360 28 C 13.002579 11.894536 11.009373 5.056437 2.591693 29 C 12.161919 10.889830 10.103831 4.214261 3.508034 30 C 10.792636 9.567364 8.752557 2.829886 4.828951 31 C 14.407082 13.246943 12.392110 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574543 13.992124 34 H 4.291799 4.220686 3.696656 5.770241 13.117496 35 H 6.712227 5.591919 6.049153 7.761968 14.317247 36 H 6.271097 4.752631 4.175315 2.554845 9.726227 37 H 9.156256 8.851449 7.640342 3.340646 7.706741 38 H 11.113745 10.541388 9.410488 4.073098 5.627620 39 H 13.385471 12.611205 11.562160 5.818471 3.488823 40 H 12.663995 11.238452 10.557996 4.853345 3.490832 41 H 10.203415 8.824249 8.115154 2.468837 5.647671 42 H 4.204826 2.496775 2.051474 4.772338 11.978531 43 H 3.976989 3.229433 2.076833 4.559674 11.819922 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344724 3.973135 3.596001 2.563682 1.398170 17 C 4.845634 4.977198 4.736251 3.832180 2.395859 18 C 5.237754 5.729100 5.113543 4.359839 2.798179 19 C 5.075361 5.575572 4.446806 3.866745 2.434741 20 C 4.529484 4.650662 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423971 22 C 6.825364 5.510703 3.564633 2.565756 3.608860 23 C 8.804514 7.156611 5.616307 4.720524 5.829730 24 C 9.012895 7.592363 5.670564 4.786021 5.750350 25 C 10.377929 9.017948 6.991404 6.156783 7.027241 26 C 11.482013 9.981374 8.108490 7.287300 8.231221 27 C 12.749631 11.305190 9.345260 8.548281 9.428761 28 C 13.017847 11.747968 9.605645 8.834280 9.585283 29 C 12.061895 10.948842 8.689729 7.934469 8.579961 30 C 10.717959 9.578858 7.348138 6.561051 7.249259 31 C 14.392291 13.156253 10.978671 10.229295 10.939758 32 H 1.081783 3.132121 4.452899 5.275256 4.931268 33 H 3.148258 1.080315 2.845372 3.366177 4.164455 34 H 4.495389 3.750669 3.837865 2.795669 2.181849 35 H 6.026687 6.687193 6.189189 5.445186 3.883816 36 H 5.947937 5.246376 2.895132 2.195067 2.666981 37 H 9.627930 7.871393 6.526560 5.665853 6.792147 38 H 11.451975 9.813916 8.151131 7.331648 8.366262 39 H 13.615022 12.087518 10.224979 9.434119 10.358057 40 H 12.455937 11.492471 9.144170 8.431194 8.955901 41 H 10.017085 9.040661 6.715349 5.953410 6.518800 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541182 4.669929 4.969505 4.268213 2.992807 22 C 4.481030 5.646663 6.066896 5.478809 4.284273 23 C 6.414608 7.601874 8.201537 7.777119 6.647636 24 C 6.526740 7.604437 7.972060 7.378916 6.293454 25 C 7.832306 8.819823 9.068326 8.414724 7.409749 26 C 8.944824 9.968003 10.311464 9.730012 8.716872 27 C 10.171531 11.131141 11.384038 10.758460 9.803431 28 C 10.415758 11.274367 11.356356 10.634832 9.762444 29 C 9.484567 10.279699 10.246064 9.450745 8.620335 30 C 8.159919 9.012824 9.046592 8.269318 7.368932 31 C 11.775596 12.585856 12.607004 11.865898 11.047035 32 H 5.000534 5.241935 5.486757 5.394266 5.087047 33 H 4.300709 5.449005 6.348564 6.246557 5.236244 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849474 4.837426 3.896305 2.686478 37 H 7.271920 8.465364 9.144289 8.791243 7.676329 38 H 8.983106 10.074688 10.556793 10.065826 9.009070 39 H 11.048366 12.031682 12.345757 11.764329 10.798272 40 H 9.906729 10.604599 10.430585 9.569042 8.830633 41 H 7.503163 8.288328 8.207334 7.353801 6.492457 42 H 4.066167 5.018248 5.097706 4.181059 2.926679 43 H 4.459005 5.692815 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403876 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105800 4.165189 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805808 9.843007 10.006240 11.351957 33 H 4.647362 5.272132 6.604459 7.213971 8.658965 34 H 3.873375 4.587909 6.222868 6.566110 7.934734 35 H 6.005538 7.060643 9.142082 8.880144 9.914656 36 H 1.085371 2.089700 4.455488 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712819 2.746668 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477272 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888624 6.088781 5.900620 7.096790 43 H 2.770974 3.487065 5.207101 5.385786 6.700975 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487690 13.739103 13.958975 12.959256 11.629396 33 H 9.508140 10.859813 11.418611 10.730032 9.361359 34 H 8.930862 10.212497 10.597654 9.780827 8.437127 35 H 11.152571 12.179061 12.099132 10.973410 9.829071 36 H 6.252523 7.325336 7.314221 6.223265 4.923503 37 H 2.884886 4.218203 5.267038 5.308205 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300933 9.451915 9.560802 8.541507 7.253608 43 H 7.710282 8.960957 9.317989 8.508396 7.182891 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837314 4.164441 0.000000 34 H 11.983923 5.223569 3.852244 0.000000 35 H 13.306115 6.127093 7.329625 4.260524 0.000000 36 H 8.631921 6.781919 5.425933 4.510729 5.821335 37 H 6.598483 10.682004 7.213107 6.970187 10.069010 38 H 4.576445 12.487368 9.237070 8.839044 11.425651 39 H 2.672267 14.623665 11.576071 11.020383 13.141223 40 H 2.674152 13.303217 11.360606 10.303519 11.100498 41 H 4.593662 10.882726 8.935294 7.895435 8.977393 42 H 10.884607 4.586778 3.829323 4.541475 6.136483 43 H 10.692825 5.131887 2.758352 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607800 2.211025 0.000000 39 H 8.326332 4.659042 2.450595 0.000000 40 H 6.547820 6.333925 4.960889 4.306018 0.000000 41 H 4.114848 4.805125 4.303109 4.959284 2.478254 42 H 2.668561 7.062696 8.474492 10.385523 8.879450 43 H 3.314974 6.034981 7.673081 9.783387 9.040132 41 42 43 41 H 0.000000 42 H 6.513351 0.000000 43 H 6.670111 1.782829 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): 0.3167416 0.0585091 0.0553886 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 2805.6459142183 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3273. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2615 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2448 2226. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000237 0.000000078 0.000000209 2 9 -0.000001541 -0.000000491 0.000000725 3 9 -0.000000556 -0.000000174 -0.000000463 4 8 -0.000000554 -0.000000180 0.000000003 5 1 -0.000000532 -0.000000170 0.000000272 6 7 -0.000001642 -0.000000486 -0.000000718 7 7 -0.000001070 -0.000000433 -0.000000800 8 7 -0.000001176 -0.000000332 -0.000000690 9 7 0.000000521 0.000000140 0.000000082 10 7 0.000002537 0.000000833 0.000000509 11 6 -0.000001538 -0.000000476 -0.000000888 12 6 -0.000000873 -0.000000382 -0.000000555 13 6 -0.000000575 -0.000000201 -0.000000619 14 6 -0.000000538 -0.000000174 -0.000000167 15 6 -0.000000770 -0.000000224 -0.000000023 16 6 -0.000001053 -0.000000333 0.000000264 17 6 -0.000001290 -0.000000445 0.000000456 18 6 -0.000001306 -0.000000459 0.000000264 19 6 -0.000001002 -0.000000242 0.000000040 20 6 -0.000000858 -0.000000311 -0.000000087 21 6 -0.000000133 -0.000000058 -0.000000062 22 6 0.000000223 0.000000118 -0.000000051 23 6 0.000000641 0.000000214 0.000000329 24 6 0.000000772 0.000000273 0.000000170 25 6 0.000001192 0.000000353 0.000000300 26 6 0.000001469 0.000000483 0.000000433 27 6 0.000001834 0.000000594 0.000000453 28 6 0.000001875 0.000000639 0.000000393 29 6 0.000001571 0.000000503 0.000000256 30 6 0.000001216 0.000000431 0.000000215 31 6 0.000002272 0.000000719 0.000000402 32 1 -0.000001812 -0.000000592 -0.000000930 33 1 -0.000000967 -0.000000310 -0.000000524 34 1 -0.000001043 -0.000000335 0.000000390 35 1 -0.000001475 -0.000000461 0.000000464 36 1 -0.000000085 -0.000000048 -0.000000250 37 1 0.000000847 0.000000286 0.000000435 38 1 0.000001439 0.000000461 0.000000466 39 1 0.000002054 0.000000669 0.000000577 40 1 0.000001635 0.000000527 0.000000185 41 1 0.000001000 0.000000324 0.000000086 42 1 -0.000000546 -0.000000193 -0.000000792 43 1 -0.000000403 -0.000000136 -0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002537 RMS 0.000000794 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 0.000000024 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= -9.55D-12 DEPred=-7.56D-12 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.20217230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365014D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 -0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00001 -0.00001 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00001 -0.00001 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 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-3.10806 -0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06274 -0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00001 -0.00001 0.08284 D72 -3.11796 -0.00000 0.00000 -0.00001 -0.00001 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00000 -0.00000 0.01649 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 0.00001 0.00001 -3.13204 D78 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00019 D79 -3.09282 0.00000 0.00000 0.00007 0.00007 -3.09275 D80 0.04958 0.00000 0.00000 0.00007 0.00007 0.04965 D81 0.05906 0.00000 0.00000 0.00007 0.00007 0.05913 D82 -3.08172 0.00000 0.00000 0.00007 0.00007 -3.08165 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.032611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200613 5.357083 7.722676 2 9 0 -0.350311 7.417693 1.470723 3 9 0 2.953037 10.149580 4.813957 4 8 0 2.730494 5.925539 5.047782 5 1 0 1.785841 5.732440 4.980414 6 7 0 5.157762 6.088606 1.631139 7 7 0 4.905920 8.150327 2.525113 8 7 0 4.746077 7.199303 3.470556 9 7 0 1.883069 7.727621 8.746274 10 7 0 -0.105846 9.147184 15.942172 11 6 0 5.151235 7.434019 1.443943 12 6 0 4.894553 5.980218 2.920188 13 6 0 4.414726 7.548943 4.827998 14 6 0 2.915043 7.316999 5.135230 15 6 0 2.014597 8.094485 4.123509 16 6 0 1.193862 7.391067 3.236675 17 6 0 0.433614 8.105374 2.323367 18 6 0 0.416653 9.500936 2.307393 19 6 0 1.256371 10.198362 3.160827 20 6 0 2.045566 9.486278 4.024502 21 6 0 2.563417 7.842091 6.471007 22 6 0 2.206531 7.121619 7.593469 23 6 0 1.769009 5.504593 9.340599 24 6 0 1.643023 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068317 26 6 0 1.069498 6.427819 12.128657 27 6 0 0.715431 6.893327 13.384792 28 6 0 0.558107 8.269103 13.595896 29 6 0 0.758835 9.171601 12.542462 30 6 0 1.112149 8.695742 11.291209 31 6 0 0.191996 8.753354 14.890250 32 1 0 5.338816 7.900869 0.486279 33 1 0 4.803940 5.067553 3.491076 34 1 0 1.168695 6.308321 3.199100 35 1 0 -0.299735 9.996186 1.651379 36 1 0 2.577570 8.920124 6.596195 37 1 0 1.618257 4.621560 9.947179 38 1 0 1.190791 5.359532 11.987107 39 1 0 0.561525 6.197751 14.202245 40 1 0 0.636652 10.236128 12.709711 41 1 0 1.268811 9.385403 10.469535 42 1 0 4.668676 8.597128 4.970103 43 1 0 4.999607 6.932000 5.514451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059762 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798737 4.440850 4.571780 0.966537 0.000000 6 N 6.810777 5.668428 5.610940 4.194243 4.765957 7 N 6.491192 5.410772 3.612419 4.005749 4.648610 8 N 5.287125 5.479069 3.704572 2.858792 3.632403 9 N 2.601546 7.616934 4.740658 4.200532 4.262852 10 N 9.340489 14.576478 11.584418 11.709464 11.636112 11 C 7.241707 5.501635 4.854208 4.595994 5.169900 12 C 5.541615 5.628133 4.973874 3.035259 3.737648 13 C 4.252730 5.830445 2.983293 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525701 3.617749 2.362372 2.463963 2.523067 16 C 5.027410 2.346010 3.632067 2.790899 2.478328 17 C 6.310937 1.347013 4.090148 4.177293 3.810411 18 C 7.048356 2.372372 3.624479 5.064292 4.818846 19 C 6.718634 3.629048 2.369366 4.898025 4.851360 20 C 5.545339 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802824 2.867425 2.393043 2.697613 22 C 1.769270 6.641770 4.177500 2.861060 2.989122 23 C 1.680986 8.371763 6.593050 4.419268 4.366167 24 C 2.560208 8.510954 6.059646 4.890890 4.877313 25 C 3.989390 9.733975 7.067453 6.350242 6.312808 26 C 4.673175 10.797558 8.420455 7.290403 7.217622 27 C 6.051889 11.973128 9.437652 8.631502 8.551433 28 C 6.758136 12.188927 9.294856 9.125887 9.064685 29 C 6.313446 11.264536 8.093254 8.402058 8.370611 30 C 5.006579 10.010701 6.888927 7.019505 7.004367 31 C 8.181889 13.496732 10.540611 10.550577 10.481942 32 H 8.287617 5.793855 5.429312 5.613607 6.125598 33 H 4.976703 6.014257 5.568020 2.731053 3.430615 34 H 4.736291 2.554481 4.532870 2.450176 1.971189 35 H 8.039506 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197478 3.374687 3.660453 37 H 2.414237 9.140236 7.660980 5.190522 5.092238 38 H 4.382364 10.826142 8.803645 7.130588 7.041796 39 H 6.736330 12.822299 10.463089 9.411839 9.314377 40 H 7.149935 11.628951 8.228977 9.037173 9.019195 41 H 4.963955 9.352649 5.950307 6.595648 6.613766 42 H 4.915881 6.231128 2.319031 3.301511 4.064145 43 H 3.897562 6.723782 3.877106 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929586 6.025706 0.000000 10 N 15.552046 14.357193 13.523188 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005695 15.516781 12 C 1.320105 2.205808 1.345778 6.787174 14.304046 13 C 3.592297 2.430270 1.440379 4.668415 12.104330 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484969 3.304200 2.947657 4.639164 12.053433 16 C 4.470643 3.855149 3.565067 5.562730 12.891968 17 C 5.183059 4.477080 4.553498 6.595253 13.669244 18 C 5.880427 4.693087 5.039283 6.837706 13.649372 19 C 5.869488 4.232941 4.611761 6.139587 12.896642 20 C 5.192121 3.494933 3.581881 5.041271 12.115049 21 C 5.764517 4.599175 3.765619 2.377565 9.926288 22 C 6.732478 5.833796 4.842906 1.341949 8.896676 23 C 8.441593 7.955562 6.796498 2.303928 7.769448 24 C 8.857440 8.011272 6.991064 1.335947 6.853957 25 C 10.280548 9.321495 8.355850 2.435663 5.383671 26 C 11.270619 10.483951 9.437962 3.713744 4.829004 27 C 12.590879 11.707812 10.706624 4.855437 3.506360 28 C 13.002569 11.894529 11.009363 5.056437 2.591693 29 C 12.161923 10.889839 10.103837 4.214264 3.508034 30 C 10.792641 9.567373 8.752564 2.829889 4.828951 31 C 14.407073 13.246937 12.392100 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955429 16.434180 33 H 2.151071 3.232179 2.132633 6.574538 13.992111 34 H 4.291786 4.220675 3.696647 5.770259 13.117525 35 H 6.712217 5.591909 6.049147 7.761995 14.317303 36 H 6.271098 4.752632 4.175317 2.554846 9.726230 37 H 9.156246 8.851440 7.640331 3.340646 7.706734 38 H 11.113707 10.541350 9.410444 4.073094 5.627621 39 H 13.385440 12.611175 11.562124 5.818470 3.488823 40 H 12.664009 11.238472 10.558014 4.853349 3.490832 41 H 10.203434 8.824274 8.115178 2.468842 5.647671 42 H 4.204827 2.496776 2.051474 4.772329 11.978519 43 H 3.976989 3.229433 2.076833 4.559660 11.819901 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769914 2.560183 1.561687 0.000000 16 C 4.344713 3.973131 3.595997 2.563681 1.398169 17 C 4.845622 4.977194 4.736247 3.832179 2.395859 18 C 5.237743 5.729097 5.113541 4.359839 2.798180 19 C 5.075357 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825360 5.510699 3.564626 2.565755 3.608867 23 C 8.804505 7.156600 5.616294 4.720523 5.829741 24 C 9.012887 7.592353 5.670552 4.786020 5.750362 25 C 10.377922 9.017938 6.991391 6.156783 7.027255 26 C 11.481991 9.981347 8.108458 7.287297 8.231243 27 C 12.749611 11.305165 9.345231 8.548278 9.428784 28 C 13.017840 11.747957 9.605633 8.834281 9.585299 29 C 12.061902 10.948846 8.689736 7.934473 8.579969 30 C 10.717967 9.578865 7.348147 6.561055 7.249265 31 C 14.392285 13.156242 10.978660 10.229297 10.939775 32 H 1.081783 3.132121 4.452899 5.275256 4.931263 33 H 3.148258 1.080315 2.845372 3.366181 4.164459 34 H 4.495375 3.750661 3.837859 2.795668 2.181848 35 H 6.026674 6.687189 6.189187 5.445186 3.883816 36 H 5.947938 5.246379 2.895134 2.195067 2.666982 37 H 9.627922 7.871382 6.526548 5.665853 6.792158 38 H 11.451940 9.813874 8.151081 7.331640 8.366289 39 H 13.614994 12.087483 10.224939 9.434114 10.358085 40 H 12.455954 11.492487 9.144190 8.431200 8.955904 41 H 10.017107 9.040682 6.715378 5.953418 6.518796 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541188 4.669936 4.969512 4.268217 2.992810 22 C 4.481044 5.646679 6.066911 5.478820 4.284279 23 C 6.414630 7.601900 8.201561 7.777136 6.647645 24 C 6.526762 7.604465 7.972087 7.378934 6.293464 25 C 7.832331 8.819856 9.068359 8.414747 7.409762 26 C 8.944868 9.968061 10.311522 9.730050 8.716892 27 C 10.171574 11.131200 11.384097 10.758500 9.803453 28 C 10.415786 11.274406 11.356396 10.634862 9.762461 29 C 9.484578 10.279713 10.246081 9.450759 8.620344 30 C 8.159925 9.012832 9.046602 8.269328 7.368938 31 C 11.775626 12.585897 12.607047 11.865930 11.047053 32 H 5.000521 5.241919 5.486743 5.394260 5.087046 33 H 4.300709 5.449004 6.348564 6.246559 5.236248 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837430 3.896308 2.686478 37 H 7.271942 8.465391 9.144315 8.791260 7.676338 38 H 8.983163 10.074763 10.556864 10.065873 9.009093 39 H 11.048420 12.031755 12.345830 11.764378 10.798298 40 H 9.906728 10.604597 10.430586 9.569047 8.830638 41 H 7.503150 8.288310 8.207319 7.353793 6.492455 42 H 4.066164 5.018245 5.097705 4.181060 2.926681 43 H 4.459002 5.692812 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726746 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621181 5.691925 4.221625 32 H 6.597216 7.805804 9.842999 10.006233 11.351951 33 H 4.647363 5.272128 6.604447 7.213960 8.658954 34 H 3.873380 4.587922 6.222890 6.566133 7.934759 35 H 6.005546 7.060661 9.142112 8.880176 9.914697 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943584 38 H 6.202786 4.841564 2.712818 2.746666 2.167436 39 H 8.153739 6.872808 5.057082 4.651609 3.403793 40 H 6.954514 6.191980 5.917818 4.623419 3.405013 41 H 4.477280 3.778332 4.072515 2.667565 2.149516 42 H 2.693494 3.888616 6.088767 5.900605 7.096775 43 H 2.770972 3.487053 5.207078 5.385765 6.700953 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487670 13.739085 13.958969 12.959264 11.629404 33 H 9.508111 10.859786 11.418599 10.730035 9.361365 34 H 8.930907 10.212541 10.597681 9.780836 8.437133 35 H 11.152640 12.179133 12.099182 10.973431 9.829084 36 H 6.252519 7.325334 7.314224 6.223273 4.923511 37 H 2.884884 4.218199 5.267032 5.308199 4.319899 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300896 9.451882 9.560789 8.541516 7.253620 43 H 7.710232 8.960911 9.317968 8.508401 7.182900 31 32 33 34 35 31 C 0.000000 32 H 15.319623 0.000000 33 H 12.837301 4.164441 0.000000 34 H 11.983952 5.223553 3.852240 0.000000 35 H 13.306169 6.127076 7.329624 4.260525 0.000000 36 H 8.631924 6.781919 5.425936 4.510732 5.821340 37 H 6.598477 10.681996 7.213095 6.970210 10.069041 38 H 4.576446 12.487335 9.237025 8.839104 11.425739 39 H 2.672267 14.623639 11.576034 11.020439 13.141313 40 H 2.674152 13.303235 11.360619 10.303516 11.100500 41 H 4.593662 10.882747 8.935314 7.895421 8.977375 42 H 10.884594 4.586778 3.829322 4.541470 6.136481 43 H 10.692804 5.131888 2.758350 4.519481 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607791 2.211026 0.000000 39 H 8.326328 4.659039 2.450596 0.000000 40 H 6.547832 6.333918 4.960889 4.306018 0.000000 41 H 4.114863 4.805119 4.303109 4.959284 2.478255 42 H 2.668563 7.062682 8.474436 10.385477 8.879475 43 H 3.314976 6.034959 7.673006 9.783325 9.040155 41 42 43 41 H 0.000000 42 H 6.513387 0.000000 43 H 6.670148 1.782829 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): 0.3167424 0.0585090 0.0553884 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 2805.6455704872 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000065 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2510. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2093 1781. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2507 1725. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000203 0.000000071 0.000000169 2 9 -0.000001518 -0.000000480 0.000000721 3 9 -0.000000608 -0.000000215 -0.000000445 4 8 -0.000000500 -0.000000159 -0.000000020 5 1 -0.000000570 -0.000000180 0.000000278 6 7 -0.000001310 -0.000000495 -0.000000694 7 7 -0.000001422 -0.000000382 -0.000000846 8 7 -0.000000726 -0.000000308 -0.000000693 9 7 0.000000513 0.000000208 0.000000042 10 7 0.000002554 0.000000827 0.000000486 11 6 -0.000001537 -0.000000545 -0.000000754 12 6 -0.000001425 -0.000000358 -0.000000699 13 6 -0.000000598 -0.000000192 -0.000000643 14 6 -0.000000453 -0.000000150 -0.000000210 15 6 -0.000000799 -0.000000285 0.000000017 16 6 -0.000001009 -0.000000329 0.000000324 17 6 -0.000001284 -0.000000371 0.000000421 18 6 -0.000001264 -0.000000350 0.000000384 19 6 -0.000001098 -0.000000468 -0.000000010 20 6 -0.000000750 -0.000000201 -0.000000205 21 6 -0.000000109 -0.000000021 -0.000000225 22 6 0.000000153 -0.000000008 0.000000128 23 6 0.000000719 0.000000228 0.000000267 24 6 0.000000809 0.000000237 0.000000267 25 6 0.000001142 0.000000418 0.000000246 26 6 0.000001455 0.000000468 0.000000400 27 6 0.000001798 0.000000611 0.000000495 28 6 0.000001889 0.000000588 0.000000398 29 6 0.000001609 0.000000523 0.000000259 30 6 0.000001260 0.000000376 0.000000174 31 6 0.000002229 0.000000738 0.000000474 32 1 -0.000001799 -0.000000599 -0.000000912 33 1 -0.000000974 -0.000000332 -0.000000501 34 1 -0.000001054 -0.000000333 0.000000403 35 1 -0.000001465 -0.000000482 0.000000486 36 1 -0.000000082 -0.000000008 -0.000000223 37 1 0.000000840 0.000000267 0.000000412 38 1 0.000001400 0.000000468 0.000000486 39 1 0.000002039 0.000000668 0.000000574 40 1 0.000001647 0.000000538 0.000000190 41 1 0.000001017 0.000000329 0.000000089 42 1 -0.000000538 -0.000000176 -0.000000801 43 1 -0.000000385 -0.000000138 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002554 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000029 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= 4.14D-11 DEPred=-1.03D-11 R=-4.01D+00 Trust test=-4.01D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.73836871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45000 0.55000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 -0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 -0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 -0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 -0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 -0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 -0.00000 0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00000 0.00000 2.72192 R13 2.53592 -0.00000 -0.00000 0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 -0.00000 0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 -0.00000 0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 -0.00000 0.00000 -0.00000 2.92587 R19 2.05570 0.00000 -0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 -0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 -0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 -0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 0.00000 2.63740 R25 2.62008 0.00000 -0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 -0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 -0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 -0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 0.00000 2.61844 R39 2.04927 -0.00000 -0.00000 0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 -0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 0.00000 0.00000 -0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 -0.00000 0.00000 2.61637 R45 2.04939 0.00000 -0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 -0.00000 0.00000 -0.00000 1.78742 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-0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D98 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.072345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200629 5.357082 7.722679 2 9 0 -0.350325 7.417675 1.470746 3 9 0 2.953035 10.149579 4.813953 4 8 0 2.730512 5.925538 5.047784 5 1 0 1.785860 5.732434 4.980418 6 7 0 5.157763 6.088616 1.631130 7 7 0 4.905915 8.150337 2.525105 8 7 0 4.746080 7.199312 3.470549 9 7 0 1.883077 7.727620 8.746274 10 7 0 -0.105862 9.147190 15.942163 11 6 0 5.151229 7.434029 1.443934 12 6 0 4.894558 5.980227 2.920180 13 6 0 4.414733 7.548952 4.827992 14 6 0 2.915054 7.316999 5.135231 15 6 0 2.014598 8.094479 4.123515 16 6 0 1.193860 7.391058 3.236687 17 6 0 0.433603 8.105360 2.323383 18 6 0 0.416635 9.500922 2.307408 19 6 0 1.256356 10.198352 3.160836 20 6 0 2.045560 9.486272 4.024505 21 6 0 2.563429 7.842090 6.471009 22 6 0 2.206544 7.121618 7.593470 23 6 0 1.769020 5.504592 9.340600 24 6 0 1.643029 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069453 6.427817 12.128645 27 6 0 0.715382 6.893327 13.384778 28 6 0 0.558100 8.269106 13.595891 29 6 0 0.758873 9.171606 12.542467 30 6 0 1.112190 8.695745 11.291216 31 6 0 0.191984 8.753359 14.890243 32 1 0 5.338805 7.900879 0.486270 33 1 0 4.803951 5.067563 3.491069 34 1 0 1.168696 6.308311 3.199114 35 1 0 -0.299760 9.996168 1.651400 36 1 0 2.577580 8.920123 6.596196 37 1 0 1.618272 4.621558 9.947180 38 1 0 1.190711 5.359527 11.987088 39 1 0 0.561440 6.197749 14.202223 40 1 0 0.636722 10.236136 12.709722 41 1 0 1.268887 9.385407 10.469549 42 1 0 4.668679 8.597137 4.970095 43 1 0 4.999621 6.932012 5.514443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059750 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440847 4.571781 0.966537 0.000000 6 N 6.810782 5.668435 5.610937 4.194242 4.765954 7 N 6.491196 5.410779 3.612415 4.005749 4.648608 8 N 5.287130 5.479073 3.704568 2.858792 3.632401 9 N 2.601545 7.616920 4.740659 4.200533 4.262851 10 N 9.340490 14.576450 11.584416 11.709464 11.636109 11 C 7.241712 5.501644 4.854205 4.595993 5.169898 12 C 5.541620 5.628137 4.973870 3.035257 3.737644 13 C 4.252736 5.830447 2.983291 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525697 3.617749 2.362372 2.463963 2.523066 16 C 5.027401 2.346010 3.632066 2.790900 2.478325 17 C 6.310928 1.347013 4.090148 4.177293 3.810408 18 C 7.048347 2.372372 3.624479 5.064292 4.818844 19 C 6.718628 3.629048 2.369366 4.898026 4.851359 20 C 5.545336 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802820 2.867426 2.393043 2.697614 22 C 1.769270 6.641760 4.177501 2.861060 2.989122 23 C 1.680987 8.371745 6.593052 4.419268 4.366164 24 C 2.560208 8.510936 6.059648 4.890891 4.877311 25 C 3.989390 9.733953 7.067453 6.350243 6.312806 26 C 4.673176 10.797518 8.420457 7.290404 7.217614 27 C 6.051890 11.973088 9.437654 8.631502 8.551425 28 C 6.758137 12.188901 9.294855 9.125887 9.064683 29 C 6.313447 11.264528 8.093250 8.402058 8.370615 30 C 5.006579 10.010697 6.888924 7.019505 7.004372 31 C 8.181890 13.496705 10.540609 10.550577 10.481940 32 H 8.287621 5.793866 5.429309 5.613607 6.125597 33 H 4.976708 6.014258 5.568016 2.731050 3.430610 34 H 4.736282 2.554480 4.532870 2.450177 1.971185 35 H 8.039496 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197480 3.374687 3.660454 37 H 2.414237 9.140218 7.660980 5.190522 5.092235 38 H 4.382366 10.826090 8.803650 7.130589 7.041782 39 H 6.736331 12.822248 10.463092 9.411839 9.314366 40 H 7.149935 11.628954 8.228971 9.037173 9.019202 41 H 4.963955 9.352662 5.950301 6.595649 6.613777 42 H 4.915888 6.231130 2.319028 3.301511 4.064145 43 H 3.897572 6.723784 3.877104 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929588 6.025710 0.000000 10 N 15.552051 14.357196 13.523193 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516784 12 C 1.320105 2.205808 1.345778 6.787177 14.304052 13 C 3.592297 2.430270 1.440379 4.668420 12.104336 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639158 12.053423 16 C 4.470648 3.855154 3.565071 5.562720 12.891952 17 C 5.183065 4.477085 4.553502 6.595240 13.669221 18 C 5.880431 4.693091 5.039286 6.837693 13.649347 19 C 5.869489 4.232943 4.611761 6.139579 12.896624 20 C 5.192121 3.494933 3.581880 5.041266 12.115039 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732480 5.833798 4.842909 1.341949 8.896676 23 C 8.441599 7.955568 6.796504 2.303928 7.769449 24 C 8.857445 8.011276 6.991070 1.335947 6.853958 25 C 10.280553 9.321499 8.355856 2.435663 5.383671 26 C 11.270632 10.483964 9.437977 3.713745 4.829004 27 C 12.590892 11.707824 10.706638 4.855438 3.506360 28 C 13.002574 11.894533 11.009369 5.056437 2.591693 29 C 12.161921 10.889834 10.103834 4.214262 3.508034 30 C 10.792638 9.567368 8.752560 2.829887 4.828951 31 C 14.407077 13.246940 12.392105 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574541 13.992118 34 H 4.291794 4.220681 3.696652 5.770249 13.117509 35 H 6.712222 5.591915 6.049150 7.761980 14.317272 36 H 6.271097 4.752631 4.175316 2.554845 9.726228 37 H 9.156251 8.851445 7.640337 3.340646 7.706738 38 H 11.113728 10.541371 9.410468 4.073096 5.627620 39 H 13.385457 12.611191 11.562144 5.818471 3.488823 40 H 12.664001 11.238461 10.558004 4.853347 3.490832 41 H 10.203423 8.824261 8.115165 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772334 11.978526 43 H 3.976989 3.229433 2.076833 4.559668 11.819912 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177895 3.769913 2.560183 1.561687 0.000000 16 C 4.344719 3.973133 3.595999 2.563682 1.398169 17 C 4.845629 4.977196 4.736249 3.832180 2.395859 18 C 5.237749 5.729099 5.113542 4.359839 2.798179 19 C 5.075359 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825362 5.510702 3.564630 2.565755 3.608863 23 C 8.804510 7.156606 5.616301 4.720524 5.829735 24 C 9.012891 7.592358 5.670559 4.786020 5.750355 25 C 10.377926 9.017943 6.991398 6.156783 7.027247 26 C 11.482003 9.981362 8.108475 7.287299 8.231231 27 C 12.749622 11.305179 9.345247 8.548280 9.428771 28 C 13.017844 11.747963 9.605639 8.834280 9.585290 29 C 12.061898 10.948844 8.689732 7.934471 8.579965 30 C 10.717963 9.578861 7.348142 6.561053 7.249262 31 C 14.392288 13.156248 10.978666 10.229296 10.939766 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495382 3.750665 3.837862 2.795669 2.181849 35 H 6.026681 6.687191 6.189188 5.445186 3.883816 36 H 5.947937 5.246377 2.895133 2.195067 2.666981 37 H 9.627926 7.871388 6.526555 5.665853 6.792152 38 H 11.451959 9.813897 8.151108 7.331644 8.366274 39 H 13.615009 12.087502 10.224961 9.434117 10.358070 40 H 12.455945 11.492478 9.144179 8.431197 8.955903 41 H 10.017095 9.040670 6.715362 5.953414 6.518799 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541184 4.669932 4.969508 4.268215 2.992808 22 C 4.481037 5.646670 6.066903 5.478814 4.284276 23 C 6.414618 7.601886 8.201548 7.777127 6.647640 24 C 6.526750 7.604449 7.972072 7.378924 6.293458 25 C 7.832317 8.819838 9.068341 8.414734 7.409755 26 C 8.944844 9.968029 10.311490 9.730029 8.716881 27 C 10.171550 11.131167 11.384065 10.758478 9.803441 28 C 10.415771 11.274385 11.356374 10.634845 9.762452 29 C 9.484572 10.279705 10.246072 9.450751 8.620339 30 C 8.159922 9.012827 9.046596 8.269322 7.368935 31 C 11.775610 12.585874 12.607023 11.865913 11.047043 32 H 5.000528 5.241928 5.486751 5.394263 5.087046 33 H 4.300709 5.449005 6.348564 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849475 4.837428 3.896306 2.686478 37 H 7.271930 8.465376 9.144300 8.791250 7.676333 38 H 8.983132 10.074721 10.556825 10.065847 9.009080 39 H 11.048390 12.031715 12.345790 11.764351 10.798284 40 H 9.906729 10.604598 10.430585 9.569044 8.830635 41 H 7.503157 8.288320 8.207327 7.353797 6.492456 42 H 4.066165 5.018247 5.097706 4.181059 2.926680 43 H 4.459004 5.692814 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165190 3.797340 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805806 9.843004 10.006237 11.351954 33 H 4.647363 5.272131 6.604454 7.213966 8.658960 34 H 3.873377 4.587915 6.222878 6.566120 7.934745 35 H 6.005542 7.060651 9.142096 8.880159 9.914674 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202791 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872809 5.057083 4.651610 3.403793 40 H 6.954510 6.191978 5.917820 4.623419 3.405013 41 H 4.477276 3.778330 4.072516 2.667565 2.149516 42 H 2.693496 3.888620 6.088775 5.900613 7.096783 43 H 2.770973 3.487060 5.207091 5.385777 6.700965 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487681 13.739095 13.958972 12.959259 11.629400 33 H 9.508127 10.859801 11.418606 10.730034 9.361362 34 H 8.930882 10.212517 10.597666 9.780831 8.437129 35 H 11.152602 12.179093 12.099155 10.973420 9.829077 36 H 6.252521 7.325335 7.314223 6.223268 4.923507 37 H 2.884885 4.218202 5.267035 5.308202 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300916 9.451900 9.560796 8.541511 7.253613 43 H 7.710259 8.960936 9.317979 8.508398 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837308 4.164441 0.000000 34 H 11.983936 5.223562 3.852243 0.000000 35 H 13.306139 6.127086 7.329625 4.260525 0.000000 36 H 8.631922 6.781919 5.425935 4.510730 5.821337 37 H 6.598480 10.682000 7.213102 6.970197 10.069024 38 H 4.576446 12.487353 9.237050 8.839071 11.425691 39 H 2.672267 14.623653 11.576054 11.020408 13.141264 40 H 2.674152 13.303225 11.360612 10.303518 11.100499 41 H 4.593662 10.882735 8.935303 7.895429 8.977385 42 H 10.884601 4.586778 3.829323 4.541473 6.136482 43 H 10.692816 5.131888 2.758351 4.519484 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607796 2.211025 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547825 6.333922 4.960889 4.306018 0.000000 41 H 4.114855 4.805122 4.303109 4.959284 2.478255 42 H 2.668562 7.062690 8.474467 10.385502 8.879461 43 H 3.314975 6.034971 7.673047 9.783359 9.040142 41 42 43 41 H 0.000000 42 H 6.513367 0.000000 43 H 6.670128 1.782829 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): 0.3167420 0.0585090 0.0553885 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 2805.6457593340 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000036 -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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2167 1835. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000221 0.000000067 0.000000188 2 9 -0.000001529 -0.000000485 0.000000723 3 9 -0.000000598 -0.000000206 -0.000000467 4 8 -0.000000533 -0.000000180 -0.000000011 5 1 -0.000000541 -0.000000168 0.000000276 6 7 -0.000001491 -0.000000498 -0.000000693 7 7 -0.000001230 -0.000000391 -0.000000832 8 7 -0.000000969 -0.000000336 -0.000000689 9 7 0.000000516 0.000000150 0.000000077 10 7 0.000002547 0.000000830 0.000000499 11 6 -0.000001538 -0.000000502 -0.000000825 12 6 -0.000001128 -0.000000381 -0.000000629 13 6 -0.000000581 -0.000000192 -0.000000620 14 6 -0.000000510 -0.000000182 -0.000000170 15 6 -0.000000780 -0.000000227 -0.000000010 16 6 -0.000001040 -0.000000330 0.000000282 17 6 -0.000001295 -0.000000425 0.000000439 18 6 -0.000001297 -0.000000431 0.000000306 19 6 -0.000001025 -0.000000313 0.000000039 20 6 -0.000000787 -0.000000261 -0.000000127 21 6 -0.000000125 -0.000000041 -0.000000120 22 6 0.000000197 0.000000082 0.000000012 23 6 0.000000673 0.000000233 0.000000311 24 6 0.000000790 0.000000266 0.000000213 25 6 0.000001170 0.000000370 0.000000275 26 6 0.000001472 0.000000485 0.000000399 27 6 0.000001829 0.000000572 0.000000462 28 6 0.000001886 0.000000620 0.000000375 29 6 0.000001586 0.000000527 0.000000236 30 6 0.000001230 0.000000394 0.000000197 31 6 0.000002241 0.000000741 0.000000473 32 1 -0.000001805 -0.000000594 -0.000000922 33 1 -0.000000970 -0.000000314 -0.000000516 34 1 -0.000001047 -0.000000339 0.000000397 35 1 -0.000001474 -0.000000465 0.000000467 36 1 -0.000000084 -0.000000036 -0.000000239 37 1 0.000000845 0.000000281 0.000000420 38 1 0.000001424 0.000000470 0.000000480 39 1 0.000002050 0.000000668 0.000000585 40 1 0.000001636 0.000000532 0.000000190 41 1 0.000001003 0.000000327 0.000000088 42 1 -0.000000542 -0.000000183 -0.000000798 43 1 -0.000000397 -0.000000135 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002547 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000032 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= -4.27D-11 DEPred=-1.07D-11 R= 3.99D+00 Trust test= 3.99D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.54836509D-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= 8.86365011D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 -0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 -0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 -0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 -0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 0.00000 0.00000 -0.00000 -0.00000 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00000 -0.00000 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 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0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04184 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 -0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17957 -0.00000 0.00000 -0.00000 -0.00000 -2.17957 D44 1.01786 -0.00000 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-3.13903 D63 -3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06273 0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00000 -0.00000 0.08284 D72 -3.11797 -0.00000 0.00000 -0.00000 -0.00000 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00000 -0.00000 0.01649 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09279 0.00000 0.00000 0.00003 0.00003 -3.09276 D80 0.04961 0.00000 0.00000 0.00003 0.00003 0.04964 D81 0.05910 0.00000 0.00000 0.00003 0.00003 0.05913 D82 -3.08169 0.00000 0.00000 0.00003 0.00003 -3.08166 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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=-2.042810D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200616 5.357083 7.722676 2 9 0 -0.350313 7.417691 1.470727 3 9 0 2.953037 10.149580 4.813956 4 8 0 2.730497 5.925539 5.047782 5 1 0 1.785845 5.732439 4.980415 6 7 0 5.157762 6.088607 1.631138 7 7 0 4.905920 8.150328 2.525111 8 7 0 4.746078 7.199304 3.470555 9 7 0 1.883071 7.727621 8.746274 10 7 0 -0.105849 9.147185 15.942170 11 6 0 5.151234 7.434020 1.443941 12 6 0 4.894553 5.980219 2.920187 13 6 0 4.414727 7.548945 4.827997 14 6 0 2.915045 7.316999 5.135230 15 6 0 2.014597 8.094484 4.123510 16 6 0 1.193862 7.391066 3.236677 17 6 0 0.433612 8.105372 2.323370 18 6 0 0.416650 9.500934 2.307396 19 6 0 1.256368 10.198360 3.160829 20 6 0 2.045565 9.486277 4.024502 21 6 0 2.563419 7.842091 6.471007 22 6 0 2.206534 7.121619 7.593469 23 6 0 1.769012 5.504593 9.340599 24 6 0 1.643024 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068316 26 6 0 1.069491 6.427819 12.128655 27 6 0 0.715423 6.893327 13.384790 28 6 0 0.558106 8.269103 13.595895 29 6 0 0.758841 9.171601 12.542462 30 6 0 1.112156 8.695742 11.291210 31 6 0 0.191993 8.753355 14.890248 32 1 0 5.338815 7.900869 0.486278 33 1 0 4.803940 5.067555 3.491076 34 1 0 1.168695 6.308320 3.199103 35 1 0 -0.299739 9.996183 1.651383 36 1 0 2.577572 8.920124 6.596196 37 1 0 1.618261 4.621559 9.947179 38 1 0 1.190777 5.359531 11.987104 39 1 0 0.561511 6.197751 14.202241 40 1 0 0.636663 10.236129 12.709712 41 1 0 1.268824 9.385403 10.469537 42 1 0 4.668677 8.597130 4.970101 43 1 0 4.999609 6.932003 5.514450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059760 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798737 4.440850 4.571780 0.966537 0.000000 6 N 6.810777 5.668429 5.610940 4.194242 4.765956 7 N 6.491192 5.410773 3.612419 4.005749 4.648609 8 N 5.287125 5.479069 3.704571 2.858792 3.632402 9 N 2.601546 7.616932 4.740658 4.200532 4.262851 10 N 9.340489 14.576473 11.584418 11.709464 11.636111 11 C 7.241708 5.501637 4.854208 4.595993 5.169900 12 C 5.541615 5.628133 4.973873 3.035258 3.737646 13 C 4.252731 5.830445 2.983293 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525701 3.617749 2.362372 2.463963 2.523067 16 C 5.027408 2.346010 3.632066 2.790900 2.478328 17 C 6.310936 1.347013 4.090148 4.177293 3.810411 18 C 7.048354 2.372372 3.624479 5.064292 4.818846 19 C 6.718633 3.629048 2.369366 4.898025 4.851359 20 C 5.545338 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802823 2.867425 2.393043 2.697613 22 C 1.769270 6.641769 4.177500 2.861060 2.989122 23 C 1.680986 8.371760 6.593051 4.419267 4.366166 24 C 2.560208 8.510951 6.059647 4.890890 4.877312 25 C 3.989390 9.733971 7.067453 6.350242 6.312807 26 C 4.673175 10.797551 8.420455 7.290403 7.217621 27 C 6.051890 11.973121 9.437653 8.631502 8.551431 28 C 6.758136 12.188922 9.294856 9.125887 9.064685 29 C 6.313446 11.264535 8.093253 8.402058 8.370611 30 C 5.006579 10.010700 6.888926 7.019505 7.004368 31 C 8.181889 13.496727 10.540611 10.550577 10.481941 32 H 8.287618 5.793857 5.429313 5.613606 6.125598 33 H 4.976703 6.014256 5.568019 2.731051 3.430612 34 H 4.736289 2.554481 4.532870 2.450176 1.971188 35 H 8.039505 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197478 3.374687 3.660453 37 H 2.414237 9.140233 7.660980 5.190522 5.092238 38 H 4.382365 10.826133 8.803646 7.130588 7.041794 39 H 6.736330 12.822290 10.463089 9.411839 9.314375 40 H 7.149935 11.628951 8.228976 9.037173 9.019195 41 H 4.963955 9.352651 5.950306 6.595648 6.613768 42 H 4.915883 6.231128 2.319030 3.301511 4.064145 43 H 3.897564 6.723783 3.877106 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929586 6.025707 0.000000 10 N 15.552047 14.357194 13.523189 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516781 12 C 1.320104 2.205808 1.345778 6.787174 14.304046 13 C 3.592297 2.430270 1.440379 4.668416 12.104331 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484969 3.304201 2.947657 4.639163 12.053431 16 C 4.470644 3.855150 3.565068 5.562728 12.891965 17 C 5.183061 4.477081 4.553499 6.595251 13.669240 18 C 5.880429 4.693088 5.039284 6.837703 13.649367 19 C 5.869489 4.232942 4.611761 6.139586 12.896639 20 C 5.192122 3.494934 3.581881 5.041270 12.115048 21 C 5.764517 4.599176 3.765619 2.377565 9.926288 22 C 6.732478 5.833796 4.842906 1.341949 8.896676 23 C 8.441593 7.955563 6.796498 2.303928 7.769448 24 C 8.857440 8.011273 6.991065 1.335947 6.853958 25 C 10.280548 9.321496 8.355851 2.435663 5.383671 26 C 11.270621 10.483953 9.437965 3.713744 4.829004 27 C 12.590881 11.707815 10.706627 4.855437 3.506360 28 C 13.002570 11.894530 11.009364 5.056437 2.591693 29 C 12.161923 10.889838 10.103837 4.214263 3.508034 30 C 10.792641 9.567372 8.752564 2.829888 4.828951 31 C 14.407073 13.246938 12.392101 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955430 16.434180 33 H 2.151071 3.232179 2.132633 6.574537 13.992111 34 H 4.291788 4.220676 3.696647 5.770257 13.117522 35 H 6.712219 5.591911 6.049147 7.761992 14.317297 36 H 6.271098 4.752633 4.175317 2.554846 9.726230 37 H 9.156246 8.851440 7.640331 3.340646 7.706735 38 H 11.113710 10.541354 9.410448 4.073094 5.627621 39 H 13.385443 12.611178 11.562128 5.818470 3.488823 40 H 12.664008 11.238470 10.558012 4.853348 3.490832 41 H 10.203432 8.824272 8.115176 2.468841 5.647671 42 H 4.204827 2.496776 2.051474 4.772330 11.978521 43 H 3.976989 3.229433 2.076833 4.559661 11.819903 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769914 2.560183 1.561687 0.000000 16 C 4.344714 3.973131 3.595997 2.563681 1.398169 17 C 4.845624 4.977194 4.736248 3.832179 2.395859 18 C 5.237745 5.729098 5.113541 4.359839 2.798180 19 C 5.075359 5.575573 4.446806 3.866744 2.434741 20 C 4.529485 4.650665 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825360 5.510699 3.564627 2.565755 3.608867 23 C 8.804506 7.156600 5.616295 4.720523 5.829740 24 C 9.012888 7.592353 5.670553 4.786020 5.750361 25 C 10.377923 9.017938 6.991392 6.156783 7.027254 26 C 11.481993 9.981349 8.108461 7.287297 8.231241 27 C 12.749613 11.305167 9.345234 8.548278 9.428782 28 C 13.017841 11.747958 9.605634 8.834281 9.585298 29 C 12.061902 10.948845 8.689735 7.934472 8.579968 30 C 10.717967 9.578863 7.348146 6.561054 7.249264 31 C 14.392286 13.156242 10.978661 10.229296 10.939773 32 H 1.081783 3.132121 4.452899 5.275256 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164458 34 H 4.495376 3.750661 3.837860 2.795668 2.181848 35 H 6.026676 6.687189 6.189187 5.445186 3.883816 36 H 5.947938 5.246378 2.895134 2.195067 2.666982 37 H 9.627922 7.871382 6.526549 5.665853 6.792157 38 H 11.451943 9.813877 8.151086 7.331641 8.366287 39 H 13.614996 12.087486 10.224943 9.434115 10.358082 40 H 12.455953 11.492485 9.144188 8.431200 8.955904 41 H 10.017105 9.040679 6.715375 5.953417 6.518797 42 H 3.744261 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541187 4.669935 4.969511 4.268217 2.992810 22 C 4.481043 5.646678 6.066910 5.478819 4.284279 23 C 6.414627 7.601898 8.201559 7.777134 6.647644 24 C 6.526760 7.604462 7.972084 7.378933 6.293463 25 C 7.832328 8.819853 9.068356 8.414745 7.409761 26 C 8.944863 9.968056 10.311516 9.730047 8.716890 27 C 10.171570 11.131194 11.384091 10.758496 9.803451 28 C 10.415783 11.274402 11.356392 10.634859 9.762459 29 C 9.484577 10.279712 10.246079 9.450757 8.620343 30 C 8.159924 9.012831 9.046601 8.269327 7.368938 31 C 11.775623 12.585893 12.607043 11.865927 11.047051 32 H 5.000523 5.241922 5.486746 5.394262 5.087047 33 H 4.300708 5.449003 6.348564 6.246559 5.236247 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837430 3.896308 2.686479 37 H 7.271940 8.465389 9.144312 8.791258 7.676338 38 H 8.983158 10.074756 10.556858 10.065869 9.009091 39 H 11.048415 12.031748 12.345823 11.764374 10.798296 40 H 9.906728 10.604597 10.430585 9.569046 8.830637 41 H 7.503151 8.288311 8.207320 7.353793 6.492456 42 H 4.066164 5.018245 5.097704 4.181059 2.926680 43 H 4.459002 5.692812 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020046 4.726747 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743638 6.621182 5.691925 4.221625 32 H 6.597217 7.805805 9.843000 10.006234 11.351952 33 H 4.647362 5.272128 6.604447 7.213960 8.658954 34 H 3.873379 4.587921 6.222888 6.566130 7.934756 35 H 6.005545 7.060659 9.142109 8.880173 9.914693 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943585 38 H 6.202787 4.841564 2.712819 2.746667 2.167436 39 H 8.153739 6.872809 5.057083 4.651609 3.403793 40 H 6.954513 6.191980 5.917818 4.623419 3.405013 41 H 4.477279 3.778331 4.072515 2.667565 2.149516 42 H 2.693495 3.888617 6.088768 5.900607 7.096777 43 H 2.770972 3.487054 5.207080 5.385767 6.700955 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487672 13.739087 13.958970 12.959263 11.629404 33 H 9.508112 10.859788 11.418599 10.730034 9.361363 34 H 8.930902 10.212537 10.597678 9.780835 8.437132 35 H 11.152634 12.179126 12.099177 10.973429 9.829083 36 H 6.252520 7.325334 7.314224 6.223272 4.923511 37 H 2.884885 4.218200 5.267033 5.308199 4.319899 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300900 9.451886 9.560791 8.541516 7.253619 43 H 7.710236 8.960915 9.317969 8.508400 7.182899 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837301 4.164441 0.000000 34 H 11.983949 5.223555 3.852240 0.000000 35 H 13.306163 6.127080 7.329624 4.260525 0.000000 36 H 8.631924 6.781920 5.425936 4.510731 5.821340 37 H 6.598478 10.681996 7.213094 6.970208 10.069038 38 H 4.576446 12.487338 9.237028 8.839098 11.425730 39 H 2.672267 14.623642 11.576036 11.020433 13.141304 40 H 2.674152 13.303234 11.360617 10.303516 11.100499 41 H 4.593662 10.882745 8.935311 7.895422 8.977377 42 H 10.884596 4.586778 3.829323 4.541471 6.136481 43 H 10.692806 5.131888 2.758350 4.519482 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607792 2.211027 0.000000 39 H 8.326329 4.659040 2.450596 0.000000 40 H 6.547830 6.333918 4.960889 4.306018 0.000000 41 H 4.114861 4.805119 4.303109 4.959284 2.478255 42 H 2.668563 7.062684 8.474442 10.385482 8.879473 43 H 3.314976 6.034961 7.673013 9.783331 9.040152 41 42 43 41 H 0.000000 42 H 6.513384 0.000000 43 H 6.670144 1.782829 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): 0.3167423 0.0585090 0.0553885 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 2805.6456161622 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3017. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3463 1165. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3017. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 2836 2590. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000212 0.000000074 0.000000194 2 9 -0.000001528 -0.000000485 0.000000722 3 9 -0.000000580 -0.000000194 -0.000000442 4 8 -0.000000517 -0.000000159 -0.000000010 5 1 -0.000000564 -0.000000183 0.000000276 6 7 -0.000001417 -0.000000484 -0.000000717 7 7 -0.000001308 -0.000000413 -0.000000826 8 7 -0.000000872 -0.000000308 -0.000000681 9 7 0.000000517 0.000000194 0.000000049 10 7 0.000002550 0.000000826 0.000000487 11 6 -0.000001535 -0.000000531 -0.000000802 12 6 -0.000001248 -0.000000353 -0.000000651 13 6 -0.000000593 -0.000000199 -0.000000640 14 6 -0.000000473 -0.000000144 -0.000000212 15 6 -0.000000790 -0.000000291 0.000000009 16 6 -0.000001019 -0.000000330 0.000000311 17 6 -0.000001281 -0.000000380 0.000000430 18 6 -0.000001273 -0.000000380 0.000000351 19 6 -0.000001085 -0.000000397 -0.000000012 20 6 -0.000000792 -0.000000239 -0.000000171 21 6 -0.000000114 -0.000000032 -0.000000179 22 6 0.000000171 0.000000020 0.000000088 23 6 0.000000695 0.000000221 0.000000275 24 6 0.000000792 0.000000243 0.000000232 25 6 0.000001161 0.000000402 0.000000265 26 6 0.000001459 0.000000475 0.000000411 27 6 0.000001804 0.000000606 0.000000486 28 6 0.000001886 0.000000596 0.000000396 29 6 0.000001600 0.000000519 0.000000257 30 6 0.000001249 0.000000392 0.000000184 31 6 0.000002242 0.000000735 0.000000459 32 1 -0.000001803 -0.000000597 -0.000000917 33 1 -0.000000971 -0.000000329 -0.000000505 34 1 -0.000001051 -0.000000330 0.000000400 35 1 -0.000001465 -0.000000478 0.000000485 36 1 -0.000000084 -0.000000016 -0.000000231 37 1 0.000000844 0.000000272 0.000000421 38 1 0.000001409 0.000000461 0.000000479 39 1 0.000002042 0.000000670 0.000000572 40 1 0.000001645 0.000000537 0.000000190 41 1 0.000001013 0.000000328 0.000000091 42 1 -0.000000540 -0.000000182 -0.000000797 43 1 -0.000000389 -0.000000137 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002550 RMS 0.000000792 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 0.000000015 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 DE= 3.37D-11 DEPred=-2.04D-12 R=-1.65D+01 Trust test=-1.65D+01 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.69957198D-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= 8.86365008D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 -0.00000 -0.00000 1.84575 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 -0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 -0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86444 -0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00000 0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17957 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10033 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0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09276 -0.00000 0.00000 -0.00005 -0.00005 -3.09281 D80 0.04964 -0.00000 0.00000 -0.00005 -0.00005 0.04959 D81 0.05913 -0.00000 0.00000 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0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.225158D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200637 5.357081 7.722680 2 9 0 -0.350333 7.417667 1.470757 3 9 0 2.953034 10.149579 4.813952 4 8 0 2.730521 5.925537 5.047785 5 1 0 1.785870 5.732431 4.980419 6 7 0 5.157764 6.088621 1.631126 7 7 0 4.905913 8.150341 2.525101 8 7 0 4.746082 7.199316 3.470545 9 7 0 1.883081 7.727619 8.746275 10 7 0 -0.105870 9.147193 15.942159 11 6 0 5.151227 7.434033 1.443930 12 6 0 4.894560 5.980231 2.920177 13 6 0 4.414737 7.548956 4.827989 14 6 0 2.915059 7.316999 5.135231 15 6 0 2.014599 8.094477 4.123518 16 6 0 1.193858 7.391053 3.236693 17 6 0 0.433597 8.105354 2.323391 18 6 0 0.416627 9.500915 2.307416 19 6 0 1.256349 10.198348 3.160840 20 6 0 2.045558 9.486270 4.024507 21 6 0 2.563434 7.842089 6.471009 22 6 0 2.206550 7.121617 7.593471 23 6 0 1.769026 5.504591 9.340601 24 6 0 1.643032 6.851166 9.725541 25 6 0 1.270526 7.320971 11.068314 26 6 0 1.069432 6.427816 12.128639 27 6 0 0.715359 6.893326 13.384772 28 6 0 0.558096 8.269107 13.595889 29 6 0 0.758891 9.171608 12.542469 30 6 0 1.112210 8.695747 11.291219 31 6 0 0.191977 8.753361 14.890239 32 1 0 5.338800 7.900884 0.486265 33 1 0 4.803956 5.067567 3.491066 34 1 0 1.168697 6.308307 3.199120 35 1 0 -0.299773 9.996160 1.651411 36 1 0 2.577585 8.920123 6.596197 37 1 0 1.618279 4.621557 9.947180 38 1 0 1.190672 5.359524 11.987079 39 1 0 0.561399 6.197748 14.202212 40 1 0 0.636755 10.236139 12.709727 41 1 0 1.268924 9.385409 10.469556 42 1 0 4.668680 8.597142 4.970091 43 1 0 4.999628 6.932018 5.514439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059745 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785494 4.951085 4.236357 0.000000 5 H 2.798734 4.440846 4.571781 0.966537 0.000000 6 N 6.810784 5.668439 5.610935 4.194242 4.765953 7 N 6.491198 5.410782 3.612413 4.005749 4.648607 8 N 5.287133 5.479076 3.704567 2.858791 3.632400 9 N 2.601545 7.616913 4.740659 4.200533 4.262850 10 N 9.340490 14.576436 11.584415 11.709464 11.636108 11 C 7.241714 5.501649 4.854203 4.595993 5.169897 12 C 5.541622 5.628138 4.973869 3.035256 3.737641 13 C 4.252739 5.830449 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525695 3.617749 2.362372 2.463963 2.523065 16 C 5.027397 2.346010 3.632066 2.790900 2.478324 17 C 6.310923 1.347013 4.090148 4.177293 3.810407 18 C 7.048342 2.372372 3.624479 5.064292 4.818843 19 C 6.718625 3.629048 2.369366 4.898026 4.851358 20 C 5.545334 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802818 2.867427 2.393043 2.697614 22 C 1.769270 6.641755 4.177501 2.861060 2.989122 23 C 1.680987 8.371737 6.593052 4.419268 4.366163 24 C 2.560208 8.510927 6.059648 4.890891 4.877310 25 C 3.989391 9.733942 7.067454 6.350243 6.312804 26 C 4.673176 10.797499 8.420458 7.290404 7.217610 27 C 6.051891 11.973068 9.437654 8.631502 8.551421 28 C 6.758137 12.188888 9.294854 9.125887 9.064682 29 C 6.313447 11.264523 8.093248 8.402058 8.370616 30 C 5.006579 10.010694 6.888922 7.019505 7.004374 31 C 8.181891 13.496691 10.540608 10.550577 10.481939 32 H 8.287623 5.793872 5.429308 5.613607 6.125596 33 H 4.976710 6.014259 5.568014 2.731048 3.430606 34 H 4.736277 2.554480 4.532870 2.450177 1.971183 35 H 8.039490 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090994 2.197481 3.374687 3.660455 37 H 2.414237 9.140208 7.660981 5.190522 5.092233 38 H 4.382367 10.826065 8.803653 7.130589 7.041776 39 H 6.736332 12.822223 10.463093 9.411839 9.314361 40 H 7.149936 11.628954 8.228968 9.037173 9.019205 41 H 4.963955 9.352667 5.950298 6.595649 6.613782 42 H 4.915891 6.231131 2.319026 3.301511 4.064145 43 H 3.897577 6.723786 3.877103 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002200 6.929590 6.025712 0.000000 10 N 15.552054 14.357198 13.523196 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516786 12 C 1.320105 2.205808 1.345778 6.787178 14.304054 13 C 3.592297 2.430270 1.440379 4.668422 12.104340 14 C 4.337902 3.386848 2.477433 3.777992 11.369490 15 C 4.484970 3.304203 2.947658 4.639155 12.053418 16 C 4.470651 3.855156 3.565073 5.562715 12.891943 17 C 5.183068 4.477088 4.553503 6.595234 13.669209 18 C 5.880434 4.693094 5.039287 6.837687 13.649335 19 C 5.869490 4.232944 4.611762 6.139574 12.896615 20 C 5.192120 3.494933 3.581880 5.041264 12.115034 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732481 5.833799 4.842910 1.341949 8.896676 23 C 8.441602 7.955570 6.796507 2.303928 7.769450 24 C 8.857447 8.011279 6.991073 1.335947 6.853958 25 C 10.280555 9.321501 8.355859 2.435663 5.383672 26 C 11.270638 10.483970 9.437985 3.713745 4.829004 27 C 12.590897 11.707830 10.706645 4.855438 3.506360 28 C 13.002577 11.894535 11.009372 5.056437 2.591693 29 C 12.161920 10.889832 10.103833 4.214261 3.508034 30 C 10.792637 9.567365 8.752558 2.829886 4.828951 31 C 14.407080 13.246942 12.392108 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574542 13.992121 34 H 4.291797 4.220684 3.696654 5.770244 13.117501 35 H 6.712226 5.591918 6.049152 7.761973 14.317257 36 H 6.271097 4.752631 4.175315 2.554845 9.726227 37 H 9.156254 8.851447 7.640340 3.340646 7.706740 38 H 11.113738 10.541381 9.410480 4.073097 5.627620 39 H 13.385465 12.611200 11.562153 5.818471 3.488823 40 H 12.663998 11.238456 10.558000 4.853345 3.490832 41 H 10.203418 8.824254 8.115158 2.468838 5.647671 42 H 4.204827 2.496775 2.051474 4.772337 11.978530 43 H 3.976989 3.229433 2.076833 4.559672 11.819918 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344722 3.973134 3.596000 2.563682 1.398170 17 C 4.845632 4.977197 4.736250 3.832180 2.395859 18 C 5.237752 5.729099 5.113543 4.359839 2.798179 19 C 5.075361 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423971 22 C 6.825363 5.510702 3.564632 2.565755 3.608861 23 C 8.804513 7.156609 5.616305 4.720524 5.829731 24 C 9.012893 7.592361 5.670562 4.786021 5.750352 25 C 10.377928 9.017946 6.991402 6.156783 7.027244 26 C 11.482009 9.981369 8.108484 7.287300 8.231225 27 C 12.749627 11.305185 9.345255 8.548280 9.428765 28 C 13.017846 11.747966 9.605643 8.834280 9.585286 29 C 12.061897 10.948843 8.689731 7.934469 8.579962 30 C 10.717961 9.578859 7.348140 6.561051 7.249260 31 C 14.392290 13.156251 10.978669 10.229296 10.939761 32 H 1.081783 3.132121 4.452899 5.275256 4.931267 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495386 3.750667 3.837864 2.795669 2.181849 35 H 6.026685 6.687192 6.189189 5.445186 3.883816 36 H 5.947937 5.246376 2.895132 2.195067 2.666981 37 H 9.627929 7.871391 6.526558 5.665853 6.792149 38 H 11.451969 9.813908 8.151122 7.331646 8.366267 39 H 13.615017 12.087511 10.224972 9.434118 10.358062 40 H 12.455940 11.492474 9.144174 8.431195 8.955901 41 H 10.017090 9.040664 6.715355 5.953411 6.518799 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541183 4.669930 4.969506 4.268213 2.992808 22 C 4.481033 5.646666 6.066899 5.478811 4.284274 23 C 6.414612 7.601879 8.201541 7.777122 6.647638 24 C 6.526744 7.604442 7.972064 7.378919 6.293456 25 C 7.832310 8.819829 9.068331 8.414728 7.409751 26 C 8.944832 9.968014 10.311474 9.730018 8.716875 27 C 10.171539 11.131151 11.384048 10.758467 9.803435 28 C 10.415763 11.274374 11.356363 10.634837 9.762447 29 C 9.484568 10.279701 10.246067 9.450747 8.620336 30 C 8.159919 9.012825 9.046593 8.269320 7.368933 31 C 11.775601 12.585863 12.607011 11.865904 11.047038 32 H 5.000532 5.241933 5.486755 5.394266 5.087047 33 H 4.300709 5.449004 6.348564 6.246557 5.236244 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849474 4.837427 3.896306 2.686478 37 H 7.271924 8.465369 9.144293 8.791246 7.676331 38 H 8.983117 10.074701 10.556805 10.065834 9.009074 39 H 11.048375 12.031695 12.345770 11.764338 10.798277 40 H 9.906728 10.604598 10.430584 9.569042 8.830633 41 H 7.503160 8.288324 8.207331 7.353799 6.492457 42 H 4.066166 5.018247 5.097706 4.181059 2.926679 43 H 4.459005 5.692815 6.155333 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105801 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805807 9.843006 10.006239 11.351956 33 H 4.647362 5.272131 6.604457 7.213968 8.658963 34 H 3.873376 4.587911 6.222872 6.566114 7.934738 35 H 6.005540 7.060646 9.142087 8.880149 9.914663 36 H 1.085371 2.089700 4.455488 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202793 4.841567 2.712819 2.746668 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954508 6.191977 5.917820 4.623419 3.405013 41 H 4.477273 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888623 6.088779 5.900617 7.096787 43 H 2.770974 3.487063 5.207097 5.385783 6.700971 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487686 13.739099 13.958974 12.959258 11.629398 33 H 9.508134 10.859808 11.418609 10.730032 9.361360 34 H 8.930870 10.212505 10.597658 9.780828 8.437128 35 H 11.152583 12.179073 12.099141 10.973413 9.829073 36 H 6.252522 7.325335 7.314222 6.223266 4.923505 37 H 2.884886 4.218203 5.267037 5.308204 4.319904 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300926 9.451910 9.560800 8.541509 7.253611 43 H 7.710273 8.960949 9.317985 8.508397 7.182893 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837312 4.164441 0.000000 34 H 11.983928 5.223566 3.852243 0.000000 35 H 13.306124 6.127091 7.329625 4.260524 0.000000 36 H 8.631921 6.781919 5.425934 4.510729 5.821336 37 H 6.598482 10.682002 7.213104 6.970191 10.069015 38 H 4.576446 12.487362 9.237061 8.839055 11.425667 39 H 2.672267 14.623660 11.576064 11.020393 13.141239 40 H 2.674152 13.303221 11.360608 10.303518 11.100498 41 H 4.593662 10.882730 8.935298 7.895432 8.977389 42 H 10.884605 4.586778 3.829323 4.541474 6.136482 43 H 10.692821 5.131887 2.758352 4.519486 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607799 2.211025 0.000000 39 H 8.326332 4.659042 2.450595 0.000000 40 H 6.547822 6.333924 4.960889 4.306018 0.000000 41 H 4.114851 4.805124 4.303109 4.959284 2.478254 42 H 2.668561 7.062694 8.474482 10.385515 8.879454 43 H 3.314975 6.034977 7.673067 9.783376 9.040136 41 42 43 41 H 0.000000 42 H 6.513358 0.000000 43 H 6.670118 1.782829 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): 0.3167417 0.0585090 0.0553885 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 2805.6458589466 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000047 -0.000027 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1272 292. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2492 1744. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 Conv=0.49D-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 0.000000235 0.000000080 0.000000203 2 9 -0.000001538 -0.000000491 0.000000722 3 9 -0.000000563 -0.000000179 -0.000000462 4 8 -0.000000549 -0.000000182 -0.000000001 5 1 -0.000000532 -0.000000168 0.000000273 6 7 -0.000001615 -0.000000488 -0.000000705 7 7 -0.000001100 -0.000000419 -0.000000807 8 7 -0.000001133 -0.000000333 -0.000000702 9 7 0.000000520 0.000000142 0.000000081 10 7 0.000002539 0.000000833 0.000000508 11 6 -0.000001540 -0.000000478 -0.000000871 12 6 -0.000000922 -0.000000391 -0.000000565 13 6 -0.000000578 -0.000000200 -0.000000622 14 6 -0.000000535 -0.000000174 -0.000000170 15 6 -0.000000769 -0.000000227 -0.000000018 16 6 -0.000001051 -0.000000333 0.000000267 17 6 -0.000001292 -0.000000442 0.000000456 18 6 -0.000001304 -0.000000451 0.000000272 19 6 -0.000001006 -0.000000257 0.000000041 20 6 -0.000000845 -0.000000301 -0.000000097 21 6 -0.000000134 -0.000000053 -0.000000075 22 6 0.000000216 0.000000108 -0.000000043 23 6 0.000000649 0.000000217 0.000000327 24 6 0.000000781 0.000000271 0.000000181 25 6 0.000001184 0.000000357 0.000000295 26 6 0.000001467 0.000000482 0.000000427 27 6 0.000001832 0.000000590 0.000000455 28 6 0.000001876 0.000000635 0.000000391 29 6 0.000001577 0.000000508 0.000000252 30 6 0.000001220 0.000000424 0.000000212 31 6 0.000002267 0.000000722 0.000000415 32 1 -0.000001810 -0.000000591 -0.000000928 33 1 -0.000000967 -0.000000311 -0.000000523 34 1 -0.000001044 -0.000000335 0.000000391 35 1 -0.000001476 -0.000000461 0.000000465 36 1 -0.000000083 -0.000000046 -0.000000246 37 1 0.000000845 0.000000286 0.000000431 38 1 0.000001435 0.000000464 0.000000469 39 1 0.000002052 0.000000668 0.000000578 40 1 0.000001637 0.000000527 0.000000186 41 1 0.000001002 0.000000325 0.000000086 42 1 -0.000000546 -0.000000192 -0.000000794 43 1 -0.000000401 -0.000000136 -0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002539 RMS 0.000000793 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 0.000000019 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= -4.32D-11 DEPred=-5.23D-12 R= 8.27D+00 Trust test= 8.27D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-7.46468678D-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= 8.86365013D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 -0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00000 -0.00000 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 -0.00000 -0.00000 3.10572 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 -0.00000 -0.00000 -1.31345 D24 2.85453 -0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17957 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00000 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0.00005 0.00005 0.05913 D82 -3.08171 0.00000 0.00000 0.00005 0.00005 -3.08166 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.106095D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200614 5.357083 7.722676 2 9 0 -0.350312 7.417692 1.470725 3 9 0 2.953037 10.149580 4.813957 4 8 0 2.730495 5.925539 5.047782 5 1 0 1.785843 5.732440 4.980414 6 7 0 5.157762 6.088607 1.631138 7 7 0 4.905920 8.150328 2.525112 8 7 0 4.746077 7.199304 3.470555 9 7 0 1.883070 7.727621 8.746274 10 7 0 -0.105848 9.147184 15.942171 11 6 0 5.151234 7.434019 1.443942 12 6 0 4.894553 5.980218 2.920188 13 6 0 4.414726 7.548944 4.827997 14 6 0 2.915044 7.316999 5.135230 15 6 0 2.014597 8.094484 4.123510 16 6 0 1.193862 7.391067 3.236676 17 6 0 0.433613 8.105373 2.323368 18 6 0 0.416652 9.500935 2.307394 19 6 0 1.256369 10.198361 3.160828 20 6 0 2.045565 9.486277 4.024502 21 6 0 2.563418 7.842091 6.471007 22 6 0 2.206533 7.121619 7.593469 23 6 0 1.769010 5.504593 9.340599 24 6 0 1.643024 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068317 26 6 0 1.069494 6.427819 12.128656 27 6 0 0.715427 6.893327 13.384791 28 6 0 0.558106 8.269103 13.595896 29 6 0 0.758838 9.171601 12.542462 30 6 0 1.112152 8.695742 11.291210 31 6 0 0.191994 8.753354 14.890249 32 1 0 5.338815 7.900869 0.486279 33 1 0 4.803940 5.067554 3.491076 34 1 0 1.168695 6.308320 3.199101 35 1 0 -0.299737 9.996184 1.651381 36 1 0 2.577571 8.920124 6.596195 37 1 0 1.618259 4.621560 9.947179 38 1 0 1.190784 5.359531 11.987105 39 1 0 0.561518 6.197751 14.202243 40 1 0 0.636658 10.236129 12.709712 41 1 0 1.268818 9.385403 10.469536 42 1 0 4.668677 8.597129 4.970102 43 1 0 4.999608 6.932002 5.514450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059761 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798737 4.440850 4.571780 0.966537 0.000000 6 N 6.810777 5.668428 5.610940 4.194243 4.765957 7 N 6.491192 5.410773 3.612419 4.005749 4.648610 8 N 5.287125 5.479069 3.704571 2.858792 3.632403 9 N 2.601546 7.616933 4.740658 4.200532 4.262852 10 N 9.340489 14.576476 11.584418 11.709464 11.636111 11 C 7.241708 5.501636 4.854208 4.595993 5.169900 12 C 5.541615 5.628133 4.973874 3.035259 3.737647 13 C 4.252731 5.830445 2.983293 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525701 3.617749 2.362372 2.463963 2.523067 16 C 5.027409 2.346010 3.632067 2.790900 2.478328 17 C 6.310937 1.347013 4.090148 4.177293 3.810411 18 C 7.048355 2.372372 3.624479 5.064292 4.818846 19 C 6.718634 3.629048 2.369366 4.898025 4.851360 20 C 5.545339 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802823 2.867425 2.393043 2.697613 22 C 1.769270 6.641769 4.177500 2.861060 2.989122 23 C 1.680986 8.371761 6.593051 4.419267 4.366166 24 C 2.560208 8.510953 6.059646 4.890890 4.877312 25 C 3.989390 9.733973 7.067453 6.350242 6.312807 26 C 4.673175 10.797554 8.420455 7.290403 7.217622 27 C 6.051889 11.973124 9.437652 8.631502 8.551432 28 C 6.758136 12.188924 9.294856 9.125887 9.064685 29 C 6.313446 11.264536 8.093253 8.402058 8.370611 30 C 5.006579 10.010701 6.888927 7.019505 7.004367 31 C 8.181889 13.496729 10.540611 10.550577 10.481942 32 H 8.287618 5.793856 5.429312 5.613607 6.125598 33 H 4.976703 6.014256 5.568019 2.731052 3.430614 34 H 4.736290 2.554481 4.532870 2.450176 1.971189 35 H 8.039505 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197478 3.374687 3.660453 37 H 2.414237 9.140234 7.660980 5.190522 5.092238 38 H 4.382365 10.826137 8.803645 7.130588 7.041795 39 H 6.736330 12.822294 10.463089 9.411839 9.314376 40 H 7.149935 11.628951 8.228976 9.037173 9.019195 41 H 4.963955 9.352650 5.950306 6.595648 6.613767 42 H 4.915882 6.231128 2.319031 3.301511 4.064145 43 H 3.897563 6.723782 3.877106 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929586 6.025707 0.000000 10 N 15.552047 14.357194 13.523188 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005695 15.516781 12 C 1.320104 2.205808 1.345778 6.787174 14.304046 13 C 3.592297 2.430270 1.440379 4.668416 12.104331 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484969 3.304201 2.947657 4.639164 12.053432 16 C 4.470644 3.855149 3.565068 5.562729 12.891967 17 C 5.183060 4.477081 4.553498 6.595252 13.669242 18 C 5.880428 4.693088 5.039283 6.837704 13.649369 19 C 5.869488 4.232942 4.611761 6.139587 12.896641 20 C 5.192121 3.494934 3.581881 5.041271 12.115048 21 C 5.764517 4.599175 3.765619 2.377565 9.926288 22 C 6.732478 5.833796 4.842906 1.341949 8.896676 23 C 8.441594 7.955563 6.796498 2.303928 7.769448 24 C 8.857440 8.011272 6.991065 1.335947 6.853958 25 C 10.280548 9.321495 8.355851 2.435663 5.383671 26 C 11.270620 10.483952 9.437963 3.713744 4.829004 27 C 12.590880 11.707814 10.706625 4.855437 3.506360 28 C 13.002570 11.894530 11.009364 5.056437 2.591693 29 C 12.161923 10.889838 10.103837 4.214263 3.508034 30 C 10.792641 9.567373 8.752564 2.829889 4.828951 31 C 14.407073 13.246937 12.392100 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955430 16.434180 33 H 2.151071 3.232179 2.132633 6.574538 13.992111 34 H 4.291787 4.220676 3.696647 5.770258 13.117524 35 H 6.712218 5.591910 6.049147 7.761993 14.317300 36 H 6.271098 4.752632 4.175317 2.554846 9.726230 37 H 9.156246 8.851440 7.640331 3.340646 7.706735 38 H 11.113709 10.541352 9.410446 4.073094 5.627621 39 H 13.385442 12.611176 11.562126 5.818470 3.488823 40 H 12.664009 11.238471 10.558013 4.853348 3.490832 41 H 10.203433 8.824273 8.115177 2.468842 5.647671 42 H 4.204827 2.496776 2.051474 4.772329 11.978520 43 H 3.976989 3.229433 2.076833 4.559661 11.819902 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769914 2.560183 1.561687 0.000000 16 C 4.344714 3.973131 3.595997 2.563681 1.398169 17 C 4.845622 4.977194 4.736247 3.832179 2.395859 18 C 5.237744 5.729098 5.113541 4.359839 2.798180 19 C 5.075358 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825360 5.510699 3.564626 2.565755 3.608867 23 C 8.804506 7.156600 5.616294 4.720523 5.829740 24 C 9.012887 7.592353 5.670552 4.786020 5.750361 25 C 10.377922 9.017938 6.991392 6.156783 7.027254 26 C 11.481992 9.981348 8.108459 7.287297 8.231242 27 C 12.749612 11.305166 9.345232 8.548278 9.428783 28 C 13.017840 11.747958 9.605633 8.834281 9.585299 29 C 12.061902 10.948846 8.689735 7.934473 8.579969 30 C 10.717967 9.578864 7.348147 6.561055 7.249265 31 C 14.392285 13.156242 10.978660 10.229297 10.939774 32 H 1.081783 3.132121 4.452899 5.275256 4.931264 33 H 3.148258 1.080315 2.845372 3.366181 4.164458 34 H 4.495375 3.750661 3.837859 2.795668 2.181848 35 H 6.026675 6.687189 6.189187 5.445186 3.883816 36 H 5.947938 5.246378 2.895134 2.195067 2.666982 37 H 9.627922 7.871382 6.526548 5.665853 6.792158 38 H 11.451942 9.813876 8.151084 7.331640 8.366288 39 H 13.614995 12.087485 10.224941 9.434115 10.358083 40 H 12.455954 11.492486 9.144189 8.431200 8.955904 41 H 10.017106 9.040680 6.715377 5.953417 6.518797 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541187 4.669935 4.969511 4.268217 2.992810 22 C 4.481043 5.646678 6.066910 5.478819 4.284279 23 C 6.414629 7.601899 8.201560 7.777135 6.647645 24 C 6.526761 7.604463 7.972086 7.378933 6.293464 25 C 7.832330 8.819854 9.068357 8.414746 7.409761 26 C 8.944866 9.968059 10.311519 9.730049 8.716891 27 C 10.171572 11.131197 11.384094 10.758498 9.803452 28 C 10.415785 11.274404 11.356394 10.634860 9.762460 29 C 9.484577 10.279712 10.246080 9.450758 8.620344 30 C 8.159925 9.012832 9.046601 8.269327 7.368938 31 C 11.775625 12.585895 12.607045 11.865928 11.047052 32 H 5.000522 5.241920 5.486745 5.394261 5.087046 33 H 4.300708 5.449004 6.348564 6.246559 5.236248 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837430 3.896308 2.686478 37 H 7.271941 8.465390 9.144313 8.791259 7.676338 38 H 8.983160 10.074759 10.556861 10.065871 9.009092 39 H 11.048417 12.031751 12.345826 11.764376 10.798297 40 H 9.906728 10.604597 10.430586 9.569046 8.830638 41 H 7.503150 8.288311 8.207320 7.353793 6.492456 42 H 4.066164 5.018245 5.097705 4.181059 2.926680 43 H 4.459002 5.692812 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726747 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165192 3.797338 2.477014 1.401699 31 C 8.794184 7.743638 6.621181 5.691925 4.221625 32 H 6.597216 7.805804 9.843000 10.006234 11.351951 33 H 4.647363 5.272128 6.604447 7.213960 8.658954 34 H 3.873380 4.587922 6.222889 6.566131 7.934758 35 H 6.005545 7.060660 9.142111 8.880175 9.914694 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943585 38 H 6.202787 4.841564 2.712819 2.746666 2.167436 39 H 8.153739 6.872809 5.057083 4.651609 3.403793 40 H 6.954513 6.191980 5.917818 4.623419 3.405013 41 H 4.477280 3.778332 4.072515 2.667565 2.149516 42 H 2.693495 3.888616 6.088767 5.900606 7.096776 43 H 2.770972 3.487054 5.207079 5.385766 6.700954 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487671 13.739086 13.958970 12.959263 11.629404 33 H 9.508112 10.859787 11.418599 10.730035 9.361364 34 H 8.930905 10.212539 10.597680 9.780836 8.437132 35 H 11.152637 12.179129 12.099179 10.973430 9.829084 36 H 6.252519 7.325334 7.314224 6.223272 4.923511 37 H 2.884884 4.218200 5.267032 5.308199 4.319899 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300898 9.451884 9.560790 8.541516 7.253619 43 H 7.710234 8.960913 9.317969 8.508401 7.182899 31 32 33 34 35 31 C 0.000000 32 H 15.319623 0.000000 33 H 12.837302 4.164441 0.000000 34 H 11.983950 5.223554 3.852240 0.000000 35 H 13.306166 6.127078 7.329624 4.260525 0.000000 36 H 8.631924 6.781920 5.425936 4.510731 5.821340 37 H 6.598477 10.681996 7.213095 6.970209 10.069040 38 H 4.576446 12.487337 9.237027 8.839101 11.425734 39 H 2.672267 14.623640 11.576035 11.020436 13.141308 40 H 2.674152 13.303234 11.360618 10.303516 11.100499 41 H 4.593662 10.882746 8.935313 7.895422 8.977376 42 H 10.884595 4.586778 3.829323 4.541471 6.136481 43 H 10.692805 5.131888 2.758350 4.519481 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607792 2.211026 0.000000 39 H 8.326328 4.659040 2.450596 0.000000 40 H 6.547831 6.333918 4.960889 4.306018 0.000000 41 H 4.114862 4.805119 4.303109 4.959284 2.478255 42 H 2.668563 7.062683 8.474439 10.385480 8.879474 43 H 3.314976 6.034960 7.673009 9.783328 9.040154 41 42 43 41 H 0.000000 42 H 6.513386 0.000000 43 H 6.670146 1.782829 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): 0.3167424 0.0585090 0.0553884 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 2805.6455920279 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000050 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2894 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3342 2672. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000207 0.000000071 0.000000177 2 9 -0.000001521 -0.000000481 0.000000722 3 9 -0.000000597 -0.000000206 -0.000000445 4 8 -0.000000505 -0.000000159 -0.000000017 5 1 -0.000000568 -0.000000181 0.000000277 6 7 -0.000001350 -0.000000492 -0.000000704 7 7 -0.000001378 -0.000000397 -0.000000836 8 7 -0.000000784 -0.000000305 -0.000000686 9 7 0.000000513 0.000000202 0.000000048 10 7 0.000002553 0.000000826 0.000000485 11 6 -0.000001537 -0.000000538 -0.000000773 12 6 -0.000001357 -0.000000354 -0.000000681 13 6 -0.000000595 -0.000000194 -0.000000642 14 6 -0.000000461 -0.000000149 -0.000000207 15 6 -0.000000796 -0.000000285 0.000000013 16 6 -0.000001014 -0.000000328 0.000000317 17 6 -0.000001283 -0.000000377 0.000000425 18 6 -0.000001269 -0.000000365 0.000000370 19 6 -0.000001091 -0.000000436 -0.000000010 20 6 -0.000000766 -0.000000219 -0.000000191 21 6 -0.000000111 -0.000000027 -0.000000208 22 6 0.000000161 0.000000005 0.000000112 23 6 0.000000710 0.000000225 0.000000272 24 6 0.000000803 0.000000242 0.000000252 25 6 0.000001149 0.000000412 0.000000253 26 6 0.000001456 0.000000470 0.000000405 27 6 0.000001802 0.000000607 0.000000489 28 6 0.000001889 0.000000590 0.000000395 29 6 0.000001606 0.000000522 0.000000256 30 6 0.000001256 0.000000381 0.000000177 31 6 0.000002232 0.000000739 0.000000474 32 1 -0.000001800 -0.000000599 -0.000000914 33 1 -0.000000973 -0.000000331 -0.000000503 34 1 -0.000001053 -0.000000332 0.000000401 35 1 -0.000001465 -0.000000479 0.000000485 36 1 -0.000000083 -0.000000012 -0.000000226 37 1 0.000000841 0.000000269 0.000000415 38 1 0.000001405 0.000000466 0.000000483 39 1 0.000002040 0.000000669 0.000000574 40 1 0.000001646 0.000000538 0.000000191 41 1 0.000001015 0.000000329 0.000000090 42 1 -0.000000538 -0.000000178 -0.000000799 43 1 -0.000000387 -0.000000138 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002553 RMS 0.000000793 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 0.000000023 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= 3.91D-11 DEPred=-6.11D-12 R=-6.40D+00 Trust test=-6.40D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.11281427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365008D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 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2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00001 0.00001 3.13744 D5 -2.86444 0.00000 0.00000 0.00001 0.00001 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10572 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31345 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04185 -0.00000 0.00000 0.00001 0.00001 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00001 0.00001 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17956 D44 1.01785 0.00000 0.00000 0.00001 0.00001 1.01786 D45 0.10033 -0.00000 0.00000 -0.00001 -0.00001 0.10032 D46 -3.03403 -0.00000 0.00000 -0.00001 -0.00001 -3.03404 D47 -1.94736 -0.00000 0.00000 -0.00001 -0.00001 -1.94737 D48 1.20147 -0.00000 0.00000 -0.00001 -0.00001 1.20146 D49 2.23810 -0.00000 0.00000 -0.00001 -0.00001 2.23809 D50 -0.89626 -0.00000 0.00000 -0.00001 -0.00001 -0.89627 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 -0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00001 0.00001 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00001 -0.00001 -0.00019 D79 -3.09275 -0.00000 0.00000 -0.00007 -0.00007 -3.09282 D80 0.04964 -0.00000 0.00000 -0.00007 -0.00007 0.04958 D81 0.05913 -0.00000 0.00000 -0.00007 -0.00007 0.05906 D82 -3.08166 -0.00000 0.00000 -0.00007 -0.00007 -3.08173 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13514 -0.00000 0.00000 -0.00001 -0.00001 -3.13515 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00001 0.00001 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.036087D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200644 5.357081 7.722681 2 9 0 -0.350339 7.417659 1.470767 3 9 0 2.953032 10.149578 4.813950 4 8 0 2.730528 5.925537 5.047786 5 1 0 1.785878 5.732428 4.980421 6 7 0 5.157764 6.088626 1.631122 7 7 0 4.905911 8.150345 2.525097 8 7 0 4.746084 7.199320 3.470542 9 7 0 1.883084 7.727618 8.746275 10 7 0 -0.105876 9.147195 15.942156 11 6 0 5.151224 7.434038 1.443926 12 6 0 4.894563 5.980236 2.920173 13 6 0 4.414741 7.548959 4.827986 14 6 0 2.915064 7.316998 5.135232 15 6 0 2.014599 8.094474 4.123520 16 6 0 1.193857 7.391049 3.236698 17 6 0 0.433592 8.105348 2.323398 18 6 0 0.416619 9.500909 2.307423 19 6 0 1.256342 10.198344 3.160844 20 6 0 2.045555 9.486267 4.024508 21 6 0 2.563439 7.842089 6.471010 22 6 0 2.206555 7.121616 7.593472 23 6 0 1.769030 5.504591 9.340601 24 6 0 1.643035 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069412 6.427816 12.128634 27 6 0 0.715337 6.893326 13.384766 28 6 0 0.558093 8.269108 13.595886 29 6 0 0.758907 9.171610 12.542471 30 6 0 1.112228 8.695748 11.291222 31 6 0 0.191972 8.753363 14.890236 32 1 0 5.338795 7.900889 0.486261 33 1 0 4.803961 5.067571 3.491063 34 1 0 1.168697 6.308302 3.199126 35 1 0 -0.299784 9.996152 1.651419 36 1 0 2.577589 8.920123 6.596197 37 1 0 1.618285 4.621556 9.947181 38 1 0 1.190637 5.359522 11.987071 39 1 0 0.561362 6.197747 14.202203 40 1 0 0.636786 10.236143 12.709733 41 1 0 1.268957 9.385411 10.469563 42 1 0 4.668682 8.597146 4.970087 43 1 0 4.999634 6.932023 5.514435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059740 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440844 4.571781 0.966537 0.000000 6 N 6.810786 5.668443 5.610933 4.194242 4.765952 7 N 6.491200 5.410785 3.612411 4.005749 4.648606 8 N 5.287135 5.479078 3.704565 2.858791 3.632399 9 N 2.601545 7.616907 4.740660 4.200533 4.262850 10 N 9.340491 14.576424 11.584414 11.709464 11.636107 11 C 7.241715 5.501653 4.854201 4.595993 5.169896 12 C 5.541625 5.628140 4.973867 3.035255 3.737640 13 C 4.252742 5.830450 2.983288 2.349549 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525693 3.617749 2.362372 2.463963 2.523065 16 C 5.027394 2.346010 3.632066 2.790900 2.478322 17 C 6.310919 1.347013 4.090148 4.177294 3.810406 18 C 7.048339 2.372372 3.624478 5.064292 4.818842 19 C 6.718623 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641751 4.177502 2.861061 2.989121 23 C 1.680987 8.371729 6.593052 4.419269 4.366161 24 C 2.560208 8.510919 6.059649 4.890891 4.877309 25 C 3.989391 9.733933 7.067454 6.350243 6.312803 26 C 4.673177 10.797482 8.420460 7.290404 7.217606 27 C 6.051891 11.973051 9.437655 8.631503 8.551418 28 C 6.758138 12.188878 9.294854 9.125887 9.064681 29 C 6.313447 11.264520 8.093247 8.402058 8.370618 30 C 5.006579 10.010692 6.888921 7.019505 7.004376 31 C 8.181891 13.496680 10.540608 10.550578 10.481938 32 H 8.287625 5.793876 5.429306 5.613607 6.125595 33 H 4.976713 6.014260 5.568013 2.731047 3.430605 34 H 4.736273 2.554480 4.532870 2.450178 1.971181 35 H 8.039486 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414236 9.140200 7.660981 5.190522 5.092232 38 H 4.382367 10.826042 8.803655 7.130590 7.041769 39 H 6.736332 12.822201 10.463094 9.411839 9.314356 40 H 7.149936 11.628956 8.228965 9.037173 9.019208 41 H 4.963955 9.352673 5.950295 6.595649 6.613787 42 H 4.915893 6.231132 2.319025 3.301511 4.064145 43 H 3.897582 6.723787 3.877102 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929591 6.025713 0.000000 10 N 15.552056 14.357199 13.523198 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787179 14.304057 13 C 3.592297 2.430270 1.440379 4.668424 12.104342 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484971 3.304203 2.947658 4.639153 12.053414 16 C 4.470653 3.855158 3.565074 5.562710 12.891936 17 C 5.183070 4.477091 4.553505 6.595229 13.669200 18 C 5.880435 4.693095 5.039288 6.837682 13.649324 19 C 5.869491 4.232945 4.611762 6.139570 12.896607 20 C 5.192120 3.494933 3.581879 5.041262 12.115030 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833800 4.842912 1.341949 8.896675 23 C 8.441604 7.955572 6.796510 2.303928 7.769451 24 C 8.857449 8.011280 6.991075 1.335947 6.853958 25 C 10.280558 9.321503 8.355862 2.435663 5.383672 26 C 11.270644 10.483976 9.437992 3.713745 4.829004 27 C 12.590903 11.707835 10.706651 4.855438 3.506360 28 C 13.002579 11.894537 11.009374 5.056436 2.591693 29 C 12.161919 10.889830 10.103831 4.214261 3.508034 30 C 10.792635 9.567363 8.752556 2.829886 4.828951 31 C 14.407082 13.246943 12.392110 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574544 13.992125 34 H 4.291800 4.220687 3.696657 5.770239 13.117494 35 H 6.712228 5.591920 6.049153 7.761967 14.317244 36 H 6.271097 4.752631 4.175315 2.554845 9.726226 37 H 9.156257 8.851449 7.640343 3.340646 7.706741 38 H 11.113747 10.541390 9.410490 4.073098 5.627620 39 H 13.385473 12.611207 11.562162 5.818471 3.488823 40 H 12.663994 11.238451 10.557995 4.853345 3.490832 41 H 10.203414 8.824248 8.115152 2.468836 5.647671 42 H 4.204826 2.496775 2.051474 4.772339 11.978532 43 H 3.976989 3.229433 2.076833 4.559675 11.819923 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257581 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344725 3.973135 3.596001 2.563682 1.398170 17 C 4.845635 4.977198 4.736251 3.832180 2.395859 18 C 5.237754 5.729100 5.113543 4.359839 2.798179 19 C 5.075362 5.575572 4.446806 3.866745 2.434741 20 C 4.529484 4.650662 3.164139 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423970 22 C 6.825364 5.510704 3.564634 2.565756 3.608859 23 C 8.804515 7.156611 5.616308 4.720524 5.829729 24 C 9.012895 7.592363 5.670565 4.786021 5.750349 25 C 10.377930 9.017948 6.991405 6.156783 7.027240 26 C 11.482014 9.981375 8.108492 7.287300 8.231220 27 C 12.749632 11.305192 9.345262 8.548281 9.428760 28 C 13.017847 11.747968 9.605645 8.834280 9.585282 29 C 12.061895 10.948842 8.689729 7.934468 8.579960 30 C 10.717959 9.578858 7.348138 6.561050 7.249259 31 C 14.392292 13.156253 10.978672 10.229295 10.939757 32 H 1.081783 3.132121 4.452899 5.275257 4.931268 33 H 3.148258 1.080315 2.845372 3.366177 4.164455 34 H 4.495390 3.750669 3.837865 2.795669 2.181849 35 H 6.026688 6.687194 6.189190 5.445186 3.883816 36 H 5.947937 5.246376 2.895132 2.195067 2.666981 37 H 9.627931 7.871394 6.526561 5.665853 6.792146 38 H 11.451977 9.813918 8.151133 7.331648 8.366261 39 H 13.615024 12.087520 10.224981 9.434119 10.358056 40 H 12.455936 11.492471 9.144169 8.431193 8.955901 41 H 10.017084 9.040659 6.715348 5.953410 6.518800 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541181 4.669929 4.969505 4.268212 2.992807 22 C 4.481030 5.646662 6.066895 5.478808 4.284273 23 C 6.414607 7.601873 8.201535 7.777118 6.647636 24 C 6.526738 7.604435 7.972058 7.378914 6.293453 25 C 7.832304 8.819821 9.068323 8.414722 7.409748 26 C 8.944821 9.968000 10.311461 9.730009 8.716870 27 C 10.171528 11.131137 11.384035 10.758457 9.803430 28 C 10.415756 11.274365 11.356353 10.634830 9.762443 29 C 9.484566 10.279698 10.246063 9.450743 8.620334 30 C 8.159918 9.012823 9.046591 8.269317 7.368931 31 C 11.775594 12.585854 12.607001 11.865896 11.047034 32 H 5.000535 5.241936 5.486758 5.394267 5.087047 33 H 4.300709 5.449005 6.348564 6.246557 5.236243 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896305 2.686478 37 H 7.271919 8.465362 9.144287 8.791242 7.676329 38 H 8.983103 10.074683 10.556788 10.065823 9.009069 39 H 11.048362 12.031677 12.345753 11.764326 10.798271 40 H 9.906729 10.604599 10.430584 9.569041 8.830632 41 H 7.503163 8.288329 8.207335 7.353801 6.492457 42 H 4.066167 5.018248 5.097706 4.181059 2.926679 43 H 4.459005 5.692815 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403876 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971856 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805808 9.843008 10.006241 11.351958 33 H 4.647362 5.272132 6.604460 7.213971 8.658966 34 H 3.873374 4.587908 6.222867 6.566109 7.934732 35 H 6.005538 7.060642 9.142080 8.880142 9.914654 36 H 1.085371 2.089700 4.455488 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712819 2.746668 2.167436 39 H 8.153743 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477271 3.778327 4.072517 2.667565 2.149516 42 H 2.693497 3.888624 6.088782 5.900620 7.096791 43 H 2.770975 3.487066 5.207102 5.385788 6.700976 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487691 13.739104 13.958975 12.959256 11.629396 33 H 9.508142 10.859815 11.418612 10.730032 9.361359 34 H 8.930859 10.212494 10.597652 9.780826 8.437126 35 H 11.152567 12.179056 12.099129 10.973409 9.829070 36 H 6.252523 7.325336 7.314221 6.223264 4.923503 37 H 2.884887 4.218204 5.267039 5.308206 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300935 9.451917 9.560803 8.541507 7.253608 43 H 7.710285 8.960960 9.317990 8.508396 7.182891 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837315 4.164441 0.000000 34 H 11.983921 5.223570 3.852244 0.000000 35 H 13.306112 6.127095 7.329625 4.260524 0.000000 36 H 8.631921 6.781919 5.425933 4.510729 5.821335 37 H 6.598484 10.682004 7.213108 6.970185 10.069008 38 H 4.576445 12.487370 9.237073 8.839041 11.425646 39 H 2.672267 14.623666 11.576073 11.020380 13.141218 40 H 2.674152 13.303216 11.360605 10.303519 11.100498 41 H 4.593662 10.882725 8.935293 7.895435 8.977394 42 H 10.884607 4.586777 3.829323 4.541476 6.136483 43 H 10.692826 5.131887 2.758352 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607801 2.211024 0.000000 39 H 8.326333 4.659042 2.450595 0.000000 40 H 6.547819 6.333925 4.960889 4.306018 0.000000 41 H 4.114847 4.805125 4.303109 4.959284 2.478254 42 H 2.668561 7.062697 8.474495 10.385526 8.879448 43 H 3.314974 6.034982 7.673085 9.783390 9.040130 41 42 43 41 H 0.000000 42 H 6.513349 0.000000 43 H 6.670109 1.782829 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): 0.3167415 0.0585091 0.0553886 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 2805.6459373416 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000065 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 111. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1951 1834. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000240 0.000000080 0.000000211 2 9 -0.000001542 -0.000000492 0.000000724 3 9 -0.000000554 -0.000000172 -0.000000465 4 8 -0.000000559 -0.000000184 0.000000003 5 1 -0.000000527 -0.000000168 0.000000272 6 7 -0.000001669 -0.000000487 -0.000000713 7 7 -0.000001043 -0.000000431 -0.000000799 8 7 -0.000001208 -0.000000336 -0.000000698 9 7 0.000000523 0.000000133 0.000000086 10 7 0.000002536 0.000000834 0.000000513 11 6 -0.000001539 -0.000000467 -0.000000895 12 6 -0.000000831 -0.000000391 -0.000000542 13 6 -0.000000574 -0.000000202 -0.000000617 14 6 -0.000000547 -0.000000178 -0.000000162 15 6 -0.000000766 -0.000000216 -0.000000027 16 6 -0.000001058 -0.000000334 0.000000259 17 6 -0.000001292 -0.000000453 0.000000459 18 6 -0.000001309 -0.000000467 0.000000253 19 6 -0.000000992 -0.000000224 0.000000048 20 6 -0.000000864 -0.000000319 -0.000000079 21 6 -0.000000136 -0.000000061 -0.000000049 22 6 0.000000228 0.000000129 -0.000000070 23 6 0.000000635 0.000000214 0.000000336 24 6 0.000000771 0.000000275 0.000000164 25 6 0.000001194 0.000000346 0.000000305 26 6 0.000001470 0.000000485 0.000000434 27 6 0.000001838 0.000000591 0.000000449 28 6 0.000001874 0.000000644 0.000000393 29 6 0.000001569 0.000000502 0.000000255 30 6 0.000001212 0.000000435 0.000000219 31 6 0.000002276 0.000000717 0.000000396 32 1 -0.000001812 -0.000000591 -0.000000931 33 1 -0.000000966 -0.000000308 -0.000000526 34 1 -0.000001042 -0.000000336 0.000000389 35 1 -0.000001477 -0.000000459 0.000000462 36 1 -0.000000084 -0.000000052 -0.000000252 37 1 0.000000847 0.000000288 0.000000436 38 1 0.000001441 0.000000462 0.000000465 39 1 0.000002055 0.000000669 0.000000578 40 1 0.000001635 0.000000525 0.000000185 41 1 0.000000999 0.000000324 0.000000085 42 1 -0.000000547 -0.000000194 -0.000000792 43 1 -0.000000404 -0.000000136 -0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002536 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000028 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= -3.37D-11 DEPred=-1.04D-11 R= 3.25D+00 Trust test= 3.25D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.63263103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46361 0.53639 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 -0.00000 0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49464 0.00000 -0.00000 0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 -0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 -0.00000 0.00000 2.54315 R12 2.72192 0.00000 -0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 -0.00000 0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 0.00000 2.05570 R20 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 -0.00000 0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 0.00000 -0.00000 2.64216 R24 2.63740 0.00000 -0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 0.00000 2.62008 R26 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 -0.00000 0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 -0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 -0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 -0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 -0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 -0.00000 0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 -0.00000 0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 -0.00000 0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 -0.00000 0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 -0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 -0.00000 0.00000 2.64702 R41 2.04906 -0.00000 -0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 -0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 -0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 -0.00000 0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 -0.00000 0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 -0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 -0.00000 0.00000 -0.00000 2.25323 A8 1.95708 0.00000 -0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 -0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 -0.00000 0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 -0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 -0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 -0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 -0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 -0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 -0.00000 -0.00000 -0.00000 1.95695 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0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 -0.00000 0.00000 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09282 0.00000 0.00004 -0.00000 0.00004 -3.09279 D80 0.04958 0.00000 0.00004 0.00000 0.00004 0.04961 D81 0.05906 0.00000 0.00004 -0.00000 0.00004 0.05910 D82 -3.08173 0.00000 0.00004 -0.00000 0.00004 -3.08169 D83 -3.13860 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13886 -0.00000 0.00000 -0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 -0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 -0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 -0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 -0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.971699D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200628 5.357082 7.722678 2 9 0 -0.350324 7.417677 1.470745 3 9 0 2.953035 10.149579 4.813954 4 8 0 2.730511 5.925538 5.047784 5 1 0 1.785859 5.732434 4.980417 6 7 0 5.157763 6.088616 1.631131 7 7 0 4.905916 8.150336 2.525105 8 7 0 4.746080 7.199311 3.470549 9 7 0 1.883077 7.727620 8.746274 10 7 0 -0.105861 9.147190 15.942164 11 6 0 5.151230 7.434028 1.443935 12 6 0 4.894558 5.980226 2.920181 13 6 0 4.414733 7.548951 4.827992 14 6 0 2.915053 7.316999 5.135231 15 6 0 2.014598 8.094480 4.123515 16 6 0 1.193860 7.391058 3.236686 17 6 0 0.433603 8.105361 2.323382 18 6 0 0.416636 9.500923 2.307408 19 6 0 1.256357 10.198353 3.160835 20 6 0 2.045561 9.486273 4.024505 21 6 0 2.563428 7.842090 6.471008 22 6 0 2.206543 7.121618 7.593470 23 6 0 1.769019 5.504592 9.340600 24 6 0 1.643029 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069456 6.427817 12.128645 27 6 0 0.715385 6.893327 13.384779 28 6 0 0.558100 8.269105 13.595891 29 6 0 0.758870 9.171605 12.542466 30 6 0 1.112188 8.695745 11.291215 31 6 0 0.191984 8.753358 14.890243 32 1 0 5.338806 7.900878 0.486270 33 1 0 4.803950 5.067562 3.491070 34 1 0 1.168696 6.308312 3.199113 35 1 0 -0.299759 9.996169 1.651399 36 1 0 2.577579 8.920124 6.596196 37 1 0 1.618271 4.621558 9.947180 38 1 0 1.190715 5.359527 11.987089 39 1 0 0.561445 6.197749 14.202224 40 1 0 0.636717 10.236135 12.709721 41 1 0 1.268882 9.385407 10.469549 42 1 0 4.668679 8.597137 4.970095 43 1 0 4.999620 6.932012 5.514443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059751 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440847 4.571781 0.966537 0.000000 6 N 6.810782 5.668435 5.610937 4.194242 4.765954 7 N 6.491196 5.410779 3.612415 4.005749 4.648608 8 N 5.287130 5.479073 3.704569 2.858792 3.632401 9 N 2.601545 7.616921 4.740659 4.200533 4.262851 10 N 9.340490 14.576452 11.584416 11.709464 11.636110 11 C 7.241711 5.501644 4.854205 4.595993 5.169898 12 C 5.541620 5.628136 4.973871 3.035257 3.737644 13 C 4.252736 5.830447 2.983291 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525697 3.617749 2.362372 2.463963 2.523066 16 C 5.027402 2.346010 3.632066 2.790900 2.478325 17 C 6.310928 1.347013 4.090148 4.177293 3.810409 18 C 7.048348 2.372372 3.624479 5.064292 4.818844 19 C 6.718628 3.629048 2.369366 4.898026 4.851359 20 C 5.545336 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802820 2.867426 2.393043 2.697614 22 C 1.769270 6.641761 4.177501 2.861060 2.989122 23 C 1.680987 8.371746 6.593051 4.419268 4.366164 24 C 2.560208 8.510937 6.059647 4.890891 4.877311 25 C 3.989390 9.733954 7.067453 6.350243 6.312806 26 C 4.673176 10.797520 8.420457 7.290404 7.217614 27 C 6.051890 11.973090 9.437654 8.631502 8.551426 28 C 6.758137 12.188903 9.294855 9.125887 9.064683 29 C 6.313447 11.264528 8.093250 8.402058 8.370614 30 C 5.006579 10.010697 6.888924 7.019505 7.004371 31 C 8.181890 13.496706 10.540609 10.550577 10.481940 32 H 8.287621 5.793865 5.429309 5.613607 6.125597 33 H 4.976708 6.014258 5.568016 2.731050 3.430610 34 H 4.736282 2.554481 4.532870 2.450177 1.971185 35 H 8.039496 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197480 3.374687 3.660454 37 H 2.414237 9.140219 7.660980 5.190522 5.092235 38 H 4.382366 10.826093 8.803650 7.130589 7.041783 39 H 6.736331 12.822251 10.463091 9.411839 9.314367 40 H 7.149935 11.628953 8.228971 9.037173 9.019201 41 H 4.963955 9.352661 5.950301 6.595649 6.613776 42 H 4.915887 6.231130 2.319028 3.301511 4.064145 43 H 3.897572 6.723784 3.877104 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929588 6.025710 0.000000 10 N 15.552051 14.357196 13.523193 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516784 12 C 1.320105 2.205808 1.345778 6.787177 14.304051 13 C 3.592297 2.430270 1.440379 4.668420 12.104336 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639159 12.053423 16 C 4.470648 3.855153 3.565071 5.562720 12.891952 17 C 5.183065 4.477085 4.553501 6.595241 13.669222 18 C 5.880431 4.693091 5.039285 6.837694 13.649348 19 C 5.869489 4.232943 4.611761 6.139579 12.896625 20 C 5.192121 3.494933 3.581880 5.041267 12.115040 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732480 5.833798 4.842909 1.341949 8.896676 23 C 8.441599 7.955567 6.796504 2.303928 7.769449 24 C 8.857444 8.011276 6.991070 1.335947 6.853958 25 C 10.280553 9.321499 8.355856 2.435663 5.383671 26 C 11.270631 10.483963 9.437977 3.713745 4.829004 27 C 12.590891 11.707824 10.706637 4.855438 3.506360 28 C 13.002574 11.894533 11.009369 5.056437 2.591693 29 C 12.161921 10.889835 10.103834 4.214262 3.508034 30 C 10.792638 9.567368 8.752560 2.829887 4.828951 31 C 14.407077 13.246940 12.392105 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574541 13.992117 34 H 4.291793 4.220681 3.696652 5.770249 13.117510 35 H 6.712222 5.591914 6.049150 7.761981 14.317274 36 H 6.271097 4.752631 4.175316 2.554845 9.726228 37 H 9.156251 8.851444 7.640337 3.340646 7.706738 38 H 11.113727 10.541370 9.410467 4.073096 5.627620 39 H 13.385456 12.611190 11.562143 5.818471 3.488823 40 H 12.664002 11.238462 10.558005 4.853347 3.490832 41 H 10.203424 8.824261 8.115166 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772334 11.978526 43 H 3.976989 3.229433 2.076833 4.559668 11.819912 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560183 1.561687 0.000000 16 C 4.344719 3.973133 3.595999 2.563681 1.398169 17 C 4.845628 4.977196 4.736249 3.832180 2.395859 18 C 5.237749 5.729099 5.113542 4.359839 2.798179 19 C 5.075359 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825362 5.510701 3.564630 2.565755 3.608863 23 C 8.804510 7.156605 5.616301 4.720523 5.829735 24 C 9.012891 7.592358 5.670558 4.786020 5.750355 25 C 10.377926 9.017943 6.991398 6.156783 7.027248 26 C 11.482003 9.981361 8.108474 7.287299 8.231232 27 C 12.749621 11.305178 9.345246 8.548279 9.428772 28 C 13.017843 11.747963 9.605639 8.834281 9.585291 29 C 12.061899 10.948844 8.689732 7.934471 8.579965 30 C 10.717963 9.578861 7.348143 6.561053 7.249262 31 C 14.392288 13.156247 10.978666 10.229296 10.939766 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495382 3.750665 3.837862 2.795669 2.181849 35 H 6.026681 6.687191 6.189188 5.445186 3.883816 36 H 5.947937 5.246377 2.895133 2.195067 2.666982 37 H 9.627926 7.871388 6.526554 5.665853 6.792152 38 H 11.451958 9.813896 8.151107 7.331644 8.366275 39 H 13.615009 12.087501 10.224960 9.434117 10.358071 40 H 12.455945 11.492479 9.144179 8.431197 8.955903 41 H 10.017096 9.040671 6.715363 5.953414 6.518798 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541184 4.669932 4.969508 4.268215 2.992809 22 C 4.481037 5.646671 6.066903 5.478814 4.284276 23 C 6.414619 7.601887 8.201549 7.777127 6.647640 24 C 6.526750 7.604450 7.972073 7.378925 6.293459 25 C 7.832318 8.819839 9.068342 8.414735 7.409755 26 C 8.944845 9.968031 10.311492 9.730030 8.716881 27 C 10.171552 11.131169 11.384066 10.758479 9.803442 28 C 10.415771 11.274386 11.356375 10.634846 9.762452 29 C 9.484572 10.279706 10.246072 9.450751 8.620339 30 C 8.159922 9.012828 9.046596 8.269323 7.368935 31 C 11.775611 12.585876 12.607025 11.865913 11.047044 32 H 5.000528 5.241927 5.486751 5.394263 5.087046 33 H 4.300709 5.449004 6.348564 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941958 4.849475 4.837428 3.896307 2.686478 37 H 7.271931 8.465377 9.144301 8.791251 7.676334 38 H 8.983134 10.074724 10.556827 10.065849 9.009081 39 H 11.048392 12.031717 12.345792 11.764353 10.798285 40 H 9.906728 10.604598 10.430585 9.569044 8.830635 41 H 7.503156 8.288319 8.207327 7.353797 6.492456 42 H 4.066165 5.018247 5.097705 4.181059 2.926680 43 H 4.459004 5.692814 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165190 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805806 9.843004 10.006237 11.351954 33 H 4.647363 5.272130 6.604453 7.213966 8.658960 34 H 3.873377 4.587915 6.222879 6.566121 7.934746 35 H 6.005542 7.060652 9.142096 8.880159 9.914676 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202790 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872809 5.057083 4.651609 3.403793 40 H 6.954510 6.191979 5.917820 4.623419 3.405013 41 H 4.477276 3.778330 4.072516 2.667565 2.149516 42 H 2.693496 3.888620 6.088774 5.900613 7.096783 43 H 2.770973 3.487060 5.207090 5.385776 6.700965 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487680 13.739094 13.958972 12.959260 11.629400 33 H 9.508126 10.859800 11.418605 10.730034 9.361362 34 H 8.930884 10.212518 10.597667 9.780831 8.437130 35 H 11.152604 12.179095 12.099156 10.973420 9.829077 36 H 6.252521 7.325335 7.314223 6.223268 4.923507 37 H 2.884885 4.218202 5.267035 5.308202 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300915 9.451899 9.560796 8.541511 7.253614 43 H 7.710258 8.960935 9.317979 8.508399 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837308 4.164441 0.000000 34 H 11.983937 5.223561 3.852242 0.000000 35 H 13.306141 6.127085 7.329625 4.260525 0.000000 36 H 8.631922 6.781919 5.425935 4.510730 5.821338 37 H 6.598480 10.682000 7.213101 6.970198 10.069025 38 H 4.576446 12.487352 9.237048 8.839073 11.425693 39 H 2.672267 14.623652 11.576053 11.020410 13.141266 40 H 2.674152 13.303226 11.360612 10.303517 11.100499 41 H 4.593662 10.882736 8.935304 7.895428 8.977384 42 H 10.884601 4.586778 3.829323 4.541473 6.136482 43 H 10.692815 5.131888 2.758351 4.519484 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607796 2.211026 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547826 6.333921 4.960889 4.306018 0.000000 41 H 4.114855 4.805122 4.303109 4.959284 2.478255 42 H 2.668562 7.062689 8.474465 10.385501 8.879462 43 H 3.314975 6.034971 7.673045 9.783357 9.040143 41 42 43 41 H 0.000000 42 H 6.513369 0.000000 43 H 6.670129 1.782829 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): 0.3167420 0.0585090 0.0553885 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 2805.6457509399 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000035 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2078 1784. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3163 3042. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000222 0.000000076 0.000000194 2 9 -0.000001531 -0.000000487 0.000000723 3 9 -0.000000569 -0.000000185 -0.000000447 4 8 -0.000000525 -0.000000166 -0.000000007 5 1 -0.000000554 -0.000000177 0.000000274 6 7 -0.000001489 -0.000000478 -0.000000707 7 7 -0.000001233 -0.000000410 -0.000000823 8 7 -0.000000967 -0.000000314 -0.000000688 9 7 0.000000515 0.000000174 0.000000067 10 7 0.000002547 0.000000826 0.000000485 11 6 -0.000001538 -0.000000519 -0.000000826 12 6 -0.000001127 -0.000000374 -0.000000628 13 6 -0.000000591 -0.000000198 -0.000000633 14 6 -0.000000492 -0.000000156 -0.000000199 15 6 -0.000000778 -0.000000269 0.000000006 16 6 -0.000001032 -0.000000337 0.000000294 17 6 -0.000001286 -0.000000403 0.000000436 18 6 -0.000001280 -0.000000394 0.000000327 19 6 -0.000001059 -0.000000360 0.000000004 20 6 -0.000000819 -0.000000256 -0.000000152 21 6 -0.000000121 -0.000000040 -0.000000148 22 6 0.000000185 0.000000047 0.000000047 23 6 0.000000679 0.000000220 0.000000296 24 6 0.000000790 0.000000257 0.000000215 25 6 0.000001167 0.000000389 0.000000276 26 6 0.000001460 0.000000478 0.000000407 27 6 0.000001815 0.000000574 0.000000467 28 6 0.000001886 0.000000603 0.000000382 29 6 0.000001600 0.000000531 0.000000233 30 6 0.000001245 0.000000394 0.000000186 31 6 0.000002237 0.000000749 0.000000493 32 1 -0.000001806 -0.000000595 -0.000000919 33 1 -0.000000970 -0.000000323 -0.000000511 34 1 -0.000001048 -0.000000332 0.000000396 35 1 -0.000001469 -0.000000474 0.000000479 36 1 -0.000000083 -0.000000024 -0.000000236 37 1 0.000000844 0.000000279 0.000000423 38 1 0.000001417 0.000000465 0.000000476 39 1 0.000002041 0.000000669 0.000000579 40 1 0.000001643 0.000000539 0.000000194 41 1 0.000001011 0.000000326 0.000000093 42 1 -0.000000542 -0.000000184 -0.000000795 43 1 -0.000000392 -0.000000139 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002547 RMS 0.000000792 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 0.000000008 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= 3.50D-11 DEPred=-9.97D-12 R=-3.51D+00 Trust test=-3.51D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.43228330D-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= 8.86365011D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 -0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 -0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 -0.00000 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2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 -0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00000 0.00000 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 -0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11925 0.00000 0.00000 -0.00000 -0.00000 1.11925 D35 -0.92506 0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12760 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 0.00000 0.00000 0.00000 0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00000 0.00000 -2.17956 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10032 -0.00000 0.00000 -0.00000 -0.00000 0.10032 D46 -3.03404 -0.00000 0.00000 -0.00000 -0.00000 -3.03404 D47 -1.94736 -0.00000 0.00000 -0.00001 -0.00001 -1.94737 D48 1.20147 -0.00000 0.00000 -0.00000 -0.00000 1.20146 D49 2.23810 -0.00000 0.00000 -0.00001 -0.00001 2.23809 D50 -0.89626 -0.00000 0.00000 -0.00000 -0.00000 -0.89626 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 -0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08536 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06273 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 -0.00000 0.00000 0.00000 0.00000 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01650 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09279 -0.00000 0.00000 -0.00003 -0.00003 -3.09282 D80 0.04961 -0.00000 0.00000 -0.00003 -0.00003 0.04958 D81 0.05910 -0.00000 0.00000 -0.00003 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D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.965369D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200640 5.357081 7.722681 2 9 0 -0.350336 7.417662 1.470762 3 9 0 2.953032 10.149578 4.813951 4 8 0 2.730525 5.925537 5.047786 5 1 0 1.785874 5.732429 4.980420 6 7 0 5.157764 6.088625 1.631124 7 7 0 4.905911 8.150344 2.525099 8 7 0 4.746083 7.199319 3.470543 9 7 0 1.883083 7.727619 8.746275 10 7 0 -0.105873 9.147194 15.942157 11 6 0 5.151225 7.434037 1.443927 12 6 0 4.894563 5.980234 2.920175 13 6 0 4.414739 7.548957 4.827987 14 6 0 2.915061 7.316998 5.135231 15 6 0 2.014599 8.094475 4.123519 16 6 0 1.193858 7.391050 3.236696 17 6 0 0.433594 8.105350 2.323395 18 6 0 0.416622 9.500911 2.307420 19 6 0 1.256345 10.198345 3.160842 20 6 0 2.045556 9.486268 4.024508 21 6 0 2.563437 7.842089 6.471009 22 6 0 2.206552 7.121617 7.593471 23 6 0 1.769028 5.504591 9.340601 24 6 0 1.643033 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068314 26 6 0 1.069420 6.427816 12.128636 27 6 0 0.715345 6.893326 13.384768 28 6 0 0.558094 8.269108 13.595887 29 6 0 0.758901 9.171609 12.542470 30 6 0 1.112221 8.695748 11.291221 31 6 0 0.191975 8.753362 14.890238 32 1 0 5.338796 7.900888 0.486263 33 1 0 4.803961 5.067570 3.491064 34 1 0 1.168697 6.308304 3.199123 35 1 0 -0.299779 9.996155 1.651415 36 1 0 2.577587 8.920123 6.596197 37 1 0 1.618282 4.621557 9.947181 38 1 0 1.190650 5.359523 11.987074 39 1 0 0.561376 6.197748 14.202206 40 1 0 0.636775 10.236141 12.709731 41 1 0 1.268945 9.385411 10.469561 42 1 0 4.668681 8.597144 4.970090 43 1 0 4.999631 6.932020 5.514437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059742 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440845 4.571781 0.966537 0.000000 6 N 6.810786 5.668441 5.610934 4.194242 4.765952 7 N 6.491199 5.410784 3.612412 4.005749 4.648607 8 N 5.287134 5.479077 3.704566 2.858792 3.632400 9 N 2.601545 7.616909 4.740659 4.200533 4.262850 10 N 9.340491 14.576430 11.584414 11.709465 11.636108 11 C 7.241715 5.501651 4.854201 4.595994 5.169897 12 C 5.541625 5.628140 4.973868 3.035257 3.737641 13 C 4.252741 5.830449 2.983289 2.349550 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525694 3.617749 2.362372 2.463963 2.523065 16 C 5.027395 2.346010 3.632067 2.790900 2.478323 17 C 6.310921 1.347013 4.090148 4.177294 3.810407 18 C 7.048340 2.372372 3.624479 5.064292 4.818843 19 C 6.718624 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802817 2.867427 2.393043 2.697615 22 C 1.769270 6.641753 4.177502 2.861061 2.989122 23 C 1.680987 8.371733 6.593052 4.419269 4.366162 24 C 2.560208 8.510923 6.059648 4.890891 4.877309 25 C 3.989391 9.733937 7.067454 6.350243 6.312804 26 C 4.673176 10.797489 8.420459 7.290404 7.217607 27 C 6.051891 11.973059 9.437655 8.631502 8.551420 28 C 6.758137 12.188883 9.294854 9.125887 9.064682 29 C 6.313447 11.264522 8.093247 8.402058 8.370618 30 C 5.006579 10.010694 6.888921 7.019506 7.004375 31 C 8.181891 13.496685 10.540608 10.550578 10.481938 32 H 8.287624 5.793873 5.429306 5.613607 6.125595 33 H 4.976713 6.014260 5.568014 2.731049 3.430607 34 H 4.736275 2.554480 4.532870 2.450178 1.971182 35 H 8.039488 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414237 9.140204 7.660981 5.190522 5.092233 38 H 4.382367 10.826051 8.803654 7.130590 7.041772 39 H 6.736332 12.822210 10.463094 9.411839 9.314358 40 H 7.149936 11.628957 8.228966 9.037174 9.019207 41 H 4.963955 9.352672 5.950296 6.595649 6.613785 42 H 4.915892 6.231132 2.319026 3.301511 4.064145 43 H 3.897580 6.723786 3.877103 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002200 6.929590 6.025712 0.000000 10 N 15.552055 14.357199 13.523197 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516786 12 C 1.320105 2.205808 1.345778 6.787179 14.304056 13 C 3.592297 2.430270 1.440379 4.668423 12.104341 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484970 3.304203 2.947658 4.639154 12.053416 16 C 4.470652 3.855157 3.565074 5.562712 12.891939 17 C 5.183069 4.477089 4.553504 6.595231 13.669204 18 C 5.880434 4.693094 5.039287 6.837684 13.649329 19 C 5.869490 4.232944 4.611762 6.139572 12.896611 20 C 5.192120 3.494932 3.581879 5.041262 12.115032 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833800 4.842911 1.341949 8.896676 23 C 8.441604 7.955571 6.796509 2.303928 7.769450 24 C 8.857448 8.011279 6.991074 1.335947 6.853958 25 C 10.280557 9.321502 8.355861 2.435663 5.383672 26 C 11.270642 10.483973 9.437989 3.713745 4.829004 27 C 12.590901 11.707833 10.706649 4.855438 3.506360 28 C 13.002578 11.894536 11.009373 5.056437 2.591693 29 C 12.161919 10.889830 10.103831 4.214261 3.508034 30 C 10.792636 9.567364 8.752557 2.829886 4.828951 31 C 14.407081 13.246942 12.392109 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574544 13.992124 34 H 4.291799 4.220686 3.696656 5.770241 13.117498 35 H 6.712226 5.591918 6.049152 7.761970 14.317250 36 H 6.271096 4.752630 4.175315 2.554845 9.726227 37 H 9.156256 8.851449 7.640342 3.340646 7.706741 38 H 11.113744 10.541386 9.410486 4.073097 5.627620 39 H 13.385470 12.611204 11.562158 5.818471 3.488823 40 H 12.663996 11.238452 10.557997 4.853345 3.490832 41 H 10.203415 8.824250 8.115155 2.468837 5.647671 42 H 4.204827 2.496775 2.051474 4.772337 11.978531 43 H 3.976989 3.229433 2.076833 4.559674 11.819921 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177895 3.769913 2.560183 1.561687 0.000000 16 C 4.344723 3.973135 3.596001 2.563682 1.398170 17 C 4.845633 4.977198 4.736251 3.832180 2.395859 18 C 5.237752 5.729100 5.113543 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423971 22 C 6.825364 5.510704 3.564633 2.565756 3.608860 23 C 8.804514 7.156611 5.616307 4.720524 5.829730 24 C 9.012894 7.592363 5.670564 4.786021 5.750350 25 C 10.377929 9.017948 6.991403 6.156783 7.027242 26 C 11.482012 9.981373 8.108489 7.287300 8.231222 27 C 12.749630 11.305190 9.345259 8.548281 9.428762 28 C 13.017846 11.747968 9.605644 8.834280 9.585284 29 C 12.061895 10.948842 8.689729 7.934469 8.579962 30 C 10.717959 9.578859 7.348138 6.561051 7.249260 31 C 14.392291 13.156253 10.978671 10.229295 10.939759 32 H 1.081783 3.132121 4.452899 5.275256 4.931267 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495388 3.750669 3.837865 2.795669 2.181849 35 H 6.026685 6.687193 6.189190 5.445186 3.883816 36 H 5.947936 5.246376 2.895132 2.195067 2.666981 37 H 9.627931 7.871394 6.526560 5.665854 6.792147 38 H 11.451974 9.813915 8.151128 7.331647 8.366263 39 H 13.615021 12.087517 10.224977 9.434118 10.358058 40 H 12.455937 11.492472 9.144171 8.431194 8.955902 41 H 10.017086 9.040662 6.715350 5.953411 6.518801 42 H 3.744260 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541182 4.669929 4.969506 4.268213 2.992808 22 C 4.481031 5.646664 6.066897 5.478810 4.284273 23 C 6.414609 7.601875 8.201538 7.777120 6.647636 24 C 6.526741 7.604438 7.972061 7.378916 6.293454 25 C 7.832307 8.819825 9.068327 8.414725 7.409749 26 C 8.944826 9.968006 10.311467 9.730013 8.716872 27 C 10.171533 11.131143 11.384041 10.758461 9.803432 28 C 10.415759 11.274369 11.356358 10.634833 9.762445 29 C 9.484568 10.279700 10.246066 9.450745 8.620335 30 C 8.159919 9.012825 9.046592 8.269319 7.368932 31 C 11.775598 12.585858 12.607006 11.865900 11.047036 32 H 5.000533 5.241933 5.486755 5.394265 5.087046 33 H 4.300710 5.449006 6.348564 6.246557 5.236244 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849474 4.837427 3.896306 2.686478 37 H 7.271922 8.465365 9.144290 8.791243 7.676330 38 H 8.983109 10.074690 10.556795 10.065828 9.009071 39 H 11.048368 12.031684 12.345760 11.764331 10.798273 40 H 9.906729 10.604599 10.430586 9.569043 8.830633 41 H 7.503163 8.288328 8.207334 7.353801 6.492457 42 H 4.066167 5.018248 5.097707 4.181060 2.926679 43 H 4.459005 5.692815 6.155334 5.497316 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105801 4.165189 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805807 9.843007 10.006240 11.351957 33 H 4.647363 5.272133 6.604460 7.213971 8.658966 34 H 3.873375 4.587910 6.222869 6.566111 7.934735 35 H 6.005539 7.060644 9.142083 8.880145 9.914658 36 H 1.085371 2.089700 4.455488 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712819 2.746668 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954507 6.191977 5.917821 4.623419 3.405013 41 H 4.477272 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888623 6.088780 5.900619 7.096789 43 H 2.770974 3.487065 5.207100 5.385785 6.700974 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487689 13.739102 13.958974 12.959256 11.629396 33 H 9.508140 10.859813 11.418612 10.730033 9.361360 34 H 8.930864 10.212499 10.597655 9.780827 8.437128 35 H 11.152574 12.179064 12.099135 10.973412 9.829072 36 H 6.252523 7.325336 7.314221 6.223265 4.923504 37 H 2.884886 4.218203 5.267038 5.308205 4.319904 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300931 9.451914 9.560801 8.541507 7.253608 43 H 7.710280 8.960955 9.317988 8.508396 7.182891 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837315 4.164441 0.000000 34 H 11.983925 5.223568 3.852245 0.000000 35 H 13.306118 6.127091 7.329626 4.260524 0.000000 36 H 8.631921 6.781918 5.425934 4.510729 5.821335 37 H 6.598483 10.682004 7.213108 6.970188 10.069011 38 H 4.576446 12.487366 9.237069 8.839047 11.425654 39 H 2.672267 14.623664 11.576070 11.020386 13.141227 40 H 2.674152 13.303217 11.360607 10.303519 11.100499 41 H 4.593662 10.882726 8.935296 7.895435 8.977393 42 H 10.884606 4.586778 3.829323 4.541475 6.136483 43 H 10.692824 5.131888 2.758351 4.519486 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607800 2.211024 0.000000 39 H 8.326332 4.659042 2.450595 0.000000 40 H 6.547821 6.333925 4.960889 4.306018 0.000000 41 H 4.114849 4.805125 4.303109 4.959284 2.478254 42 H 2.668561 7.062695 8.474489 10.385521 8.879450 43 H 3.314975 6.034980 7.673078 9.783384 9.040132 41 42 43 41 H 0.000000 42 H 6.513352 0.000000 43 H 6.670113 1.782829 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): 0.3167416 0.0585090 0.0553886 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 2805.6458842407 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1371. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1371. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3077 2927. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000230 0.000000072 0.000000193 2 9 -0.000001532 -0.000000486 0.000000724 3 9 -0.000000576 -0.000000189 -0.000000464 4 8 -0.000000539 -0.000000179 -0.000000005 5 1 -0.000000538 -0.000000168 0.000000274 6 7 -0.000001560 -0.000000496 -0.000000699 7 7 -0.000001156 -0.000000409 -0.000000815 8 7 -0.000001065 -0.000000333 -0.000000697 9 7 0.000000517 0.000000147 0.000000079 10 7 0.000002542 0.000000832 0.000000505 11 6 -0.000001540 -0.000000486 -0.000000851 12 6 -0.000001009 -0.000000385 -0.000000593 13 6 -0.000000578 -0.000000196 -0.000000622 14 6 -0.000000523 -0.000000179 -0.000000166 15 6 -0.000000777 -0.000000221 -0.000000018 16 6 -0.000001047 -0.000000328 0.000000272 17 6 -0.000001293 -0.000000437 0.000000451 18 6 -0.000001300 -0.000000443 0.000000289 19 6 -0.000001013 -0.000000289 0.000000039 20 6 -0.000000824 -0.000000286 -0.000000112 21 6 -0.000000130 -0.000000052 -0.000000095 22 6 0.000000209 0.000000102 -0.000000021 23 6 0.000000659 0.000000220 0.000000323 24 6 0.000000787 0.000000271 0.000000193 25 6 0.000001176 0.000000364 0.000000288 26 6 0.000001467 0.000000484 0.000000423 27 6 0.000001831 0.000000596 0.000000460 28 6 0.000001881 0.000000628 0.000000383 29 6 0.000001578 0.000000509 0.000000256 30 6 0.000001223 0.000000414 0.000000210 31 6 0.000002260 0.000000724 0.000000423 32 1 -0.000001808 -0.000000593 -0.000000926 33 1 -0.000000969 -0.000000313 -0.000000520 34 1 -0.000001045 -0.000000337 0.000000393 35 1 -0.000001475 -0.000000463 0.000000465 36 1 -0.000000083 -0.000000041 -0.000000244 37 1 0.000000844 0.000000283 0.000000427 38 1 0.000001432 0.000000466 0.000000473 39 1 0.000002051 0.000000670 0.000000580 40 1 0.000001636 0.000000527 0.000000187 41 1 0.000001002 0.000000327 0.000000085 42 1 -0.000000544 -0.000000188 -0.000000795 43 1 -0.000000400 -0.000000136 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002542 RMS 0.000000793 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 0.000000014 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= -3.27D-11 DEPred=-1.97D-12 R= 1.67D+01 Trust test= 1.67D+01 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.18848222D-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= 8.86365013D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 -0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00000 -0.00000 -2.86443 D6 -0.76030 -0.00000 0.00000 -0.00000 -0.00000 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 -0.00000 -0.00000 3.10572 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 -0.00000 -0.00000 -1.31345 D24 2.85453 -0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04184 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00000 -0.00000 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00000 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0.00005 0.00005 0.05911 D82 -3.08172 0.00000 0.00000 0.00005 0.00005 -3.08167 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.626382D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200621 5.357082 7.722677 2 9 0 -0.350318 7.417684 1.470735 3 9 0 2.953036 10.149579 4.813955 4 8 0 2.730503 5.925538 5.047783 5 1 0 1.785851 5.732437 4.980416 6 7 0 5.157763 6.088612 1.631134 7 7 0 4.905918 8.150332 2.525109 8 7 0 4.746079 7.199308 3.470552 9 7 0 1.883073 7.727620 8.746274 10 7 0 -0.105854 9.147187 15.942168 11 6 0 5.151232 7.434024 1.443938 12 6 0 4.894556 5.980223 2.920184 13 6 0 4.414729 7.548948 4.827995 14 6 0 2.915048 7.316999 5.135230 15 6 0 2.014598 8.094482 4.123512 16 6 0 1.193861 7.391062 3.236681 17 6 0 0.433608 8.105367 2.323375 18 6 0 0.416644 9.500928 2.307400 19 6 0 1.256363 10.198357 3.160831 20 6 0 2.045563 9.486275 4.024503 21 6 0 2.563423 7.842090 6.471008 22 6 0 2.206537 7.121618 7.593470 23 6 0 1.769015 5.504592 9.340600 24 6 0 1.643026 6.851168 9.725541 25 6 0 1.270526 7.320971 11.068316 26 6 0 1.069475 6.427818 12.128651 27 6 0 0.715406 6.893327 13.384785 28 6 0 0.558103 8.269104 13.595894 29 6 0 0.758855 9.171603 12.542464 30 6 0 1.112170 8.695744 11.291213 31 6 0 0.191990 8.753356 14.890246 32 1 0 5.338810 7.900874 0.486275 33 1 0 4.803946 5.067558 3.491073 34 1 0 1.168696 6.308316 3.199107 35 1 0 -0.299748 9.996177 1.651389 36 1 0 2.577575 8.920124 6.596196 37 1 0 1.618265 4.621559 9.947179 38 1 0 1.190749 5.359529 11.987097 39 1 0 0.561481 6.197750 14.202233 40 1 0 0.636688 10.236132 12.709717 41 1 0 1.268851 9.385405 10.469543 42 1 0 4.668678 8.597133 4.970099 43 1 0 4.999614 6.932006 5.514447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059756 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440849 4.571781 0.966537 0.000000 6 N 6.810780 5.668431 5.610938 4.194243 4.765956 7 N 6.491194 5.410776 3.612416 4.005749 4.648609 8 N 5.287128 5.479071 3.704570 2.858792 3.632402 9 N 2.601545 7.616927 4.740658 4.200533 4.262851 10 N 9.340489 14.576465 11.584417 11.709464 11.636111 11 C 7.241710 5.501639 4.854206 4.595994 5.169899 12 C 5.541618 5.628135 4.973872 3.035258 3.737646 13 C 4.252733 5.830446 2.983292 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525699 3.617749 2.362372 2.463963 2.523067 16 C 5.027406 2.346010 3.632067 2.790900 2.478327 17 C 6.310933 1.347013 4.090148 4.177293 3.810410 18 C 7.048352 2.372372 3.624479 5.064292 4.818845 19 C 6.718631 3.629048 2.369366 4.898026 4.851359 20 C 5.545337 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802822 2.867426 2.393043 2.697614 22 C 1.769270 6.641765 4.177500 2.861060 2.989122 23 C 1.680987 8.371754 6.593051 4.419268 4.366165 24 C 2.560208 8.510945 6.059647 4.890891 4.877312 25 C 3.989390 9.733964 7.067453 6.350242 6.312807 26 C 4.673175 10.797538 8.420456 7.290403 7.217618 27 C 6.051890 11.973108 9.437653 8.631502 8.551429 28 C 6.758136 12.188914 9.294855 9.125887 9.064685 29 C 6.313446 11.264533 8.093252 8.402058 8.370613 30 C 5.006579 10.010699 6.888925 7.019505 7.004370 31 C 8.181890 13.496718 10.540610 10.550577 10.481941 32 H 8.287619 5.793860 5.429310 5.613607 6.125597 33 H 4.976706 6.014258 5.568018 2.731052 3.430613 34 H 4.736286 2.554481 4.532870 2.450176 1.971187 35 H 8.039501 2.585308 4.539378 6.106390 5.797552 36 H 3.755838 6.090996 2.197479 3.374687 3.660454 37 H 2.414237 9.140227 7.660980 5.190522 5.092237 38 H 4.382365 10.826115 8.803647 7.130588 7.041789 39 H 6.736330 12.822273 10.463090 9.411839 9.314372 40 H 7.149935 11.628953 8.228974 9.037173 9.019198 41 H 4.963955 9.352656 5.950304 6.595649 6.613772 42 H 4.915884 6.231129 2.319030 3.301511 4.064145 43 H 3.897567 6.723783 3.877105 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002197 6.929587 6.025708 0.000000 10 N 15.552049 14.357195 13.523190 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516782 12 C 1.320105 2.205808 1.345778 6.787176 14.304049 13 C 3.592297 2.430270 1.440379 4.668418 12.104333 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484969 3.304201 2.947657 4.639161 12.053428 16 C 4.470646 3.855151 3.565069 5.562725 12.891960 17 C 5.183062 4.477083 4.553500 6.595247 13.669233 18 C 5.880429 4.693089 5.039284 6.837699 13.649359 19 C 5.869489 4.232942 4.611761 6.139583 12.896633 20 C 5.192121 3.494933 3.581881 5.041269 12.115044 21 C 5.764518 4.599175 3.765620 2.377565 9.926288 22 C 6.732479 5.833797 4.842907 1.341949 8.896676 23 C 8.441596 7.955565 6.796501 2.303928 7.769448 24 C 8.857442 8.011274 6.991067 1.335947 6.853958 25 C 10.280550 9.321497 8.355853 2.435663 5.383671 26 C 11.270626 10.483957 9.437970 3.713744 4.829004 27 C 12.590886 11.707818 10.706631 4.855437 3.506360 28 C 13.002572 11.894531 11.009366 5.056437 2.591693 29 C 12.161922 10.889836 10.103836 4.214263 3.508034 30 C 10.792640 9.567370 8.752562 2.829888 4.828951 31 C 14.407075 13.246938 12.392102 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955430 16.434181 33 H 2.151071 3.232179 2.132633 6.574540 13.992115 34 H 4.291790 4.220678 3.696649 5.770254 13.117517 35 H 6.712219 5.591912 6.049148 7.761988 14.317288 36 H 6.271098 4.752632 4.175316 2.554845 9.726229 37 H 9.156249 8.851442 7.640334 3.340646 7.706736 38 H 11.113718 10.541361 9.410457 4.073095 5.627621 39 H 13.385449 12.611183 11.562134 5.818470 3.488823 40 H 12.664005 11.238466 10.558009 4.853348 3.490832 41 H 10.203428 8.824267 8.115171 2.468840 5.647671 42 H 4.204827 2.496776 2.051474 4.772331 11.978522 43 H 3.976989 3.229433 2.076833 4.559664 11.819907 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769914 2.560183 1.561687 0.000000 16 C 4.344716 3.973133 3.595998 2.563681 1.398169 17 C 4.845625 4.977195 4.736248 3.832179 2.395859 18 C 5.237746 5.729098 5.113542 4.359839 2.798180 19 C 5.075358 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650665 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423973 22 C 6.825361 5.510701 3.564628 2.565755 3.608865 23 C 8.804508 7.156603 5.616298 4.720523 5.829738 24 C 9.012889 7.592356 5.670555 4.786020 5.750358 25 C 10.377924 9.017941 6.991395 6.156783 7.027251 26 C 11.481997 9.981354 8.108467 7.287298 8.231237 27 C 12.749616 11.305172 9.345239 8.548279 9.428778 28 C 13.017842 11.747960 9.605636 8.834281 9.585295 29 C 12.061900 10.948845 8.689734 7.934472 8.579967 30 C 10.717965 9.578863 7.348144 6.561054 7.249264 31 C 14.392287 13.156245 10.978663 10.229296 10.939770 32 H 1.081783 3.132121 4.452899 5.275256 4.931264 33 H 3.148258 1.080315 2.845372 3.366181 4.164458 34 H 4.495378 3.750663 3.837861 2.795668 2.181849 35 H 6.026677 6.687190 6.189188 5.445186 3.883816 36 H 5.947937 5.246378 2.895133 2.195067 2.666982 37 H 9.627924 7.871386 6.526551 5.665853 6.792155 38 H 11.451950 9.813886 8.151095 7.331642 8.366281 39 H 13.615002 12.087493 10.224950 9.434116 10.358077 40 H 12.455949 11.492482 9.144184 8.431199 8.955904 41 H 10.017100 9.040676 6.715370 5.953416 6.518798 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541186 4.669934 4.969510 4.268216 2.992809 22 C 4.481040 5.646675 6.066907 5.478817 4.284277 23 C 6.414624 7.601893 8.201555 7.777131 6.647643 24 C 6.526756 7.604457 7.972080 7.378929 6.293461 25 C 7.832324 8.819847 9.068350 8.414741 7.409758 26 C 8.944856 9.968045 10.311506 9.730040 8.716886 27 C 10.171562 11.131183 11.384081 10.758489 9.803447 28 C 10.415778 11.274395 11.356385 10.634854 9.762456 29 C 9.484575 10.279710 10.246077 9.450755 8.620342 30 C 8.159924 9.012830 9.046600 8.269325 7.368937 31 C 11.775618 12.585886 12.607035 11.865921 11.047048 32 H 5.000524 5.241923 5.486747 5.394261 5.087046 33 H 4.300709 5.449005 6.348564 6.246559 5.236247 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941958 4.849476 4.837429 3.896307 2.686478 37 H 7.271936 8.465384 9.144307 8.791255 7.676336 38 H 8.983147 10.074742 10.556844 10.065860 9.009086 39 H 11.048405 12.031734 12.345810 11.764365 10.798291 40 H 9.906729 10.604598 10.430586 9.569046 8.830637 41 H 7.503154 8.288316 8.207324 7.353796 6.492456 42 H 4.066165 5.018246 5.097705 4.181060 2.926680 43 H 4.459003 5.692813 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471990 5.548943 4.971854 3.755162 2.420694 30 C 5.105804 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743638 6.621182 5.691925 4.221625 32 H 6.597216 7.805805 9.843001 10.006235 11.351952 33 H 4.647363 5.272130 6.604451 7.213964 8.658957 34 H 3.873379 4.587919 6.222884 6.566127 7.934752 35 H 6.005544 7.060656 9.142104 8.880168 9.914686 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943585 38 H 6.202789 4.841565 2.712818 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954512 6.191979 5.917819 4.623419 3.405013 41 H 4.477278 3.778331 4.072515 2.667565 2.149516 42 H 2.693495 3.888618 6.088770 5.900609 7.096779 43 H 2.770973 3.487056 5.207084 5.385771 6.700959 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487675 13.739090 13.958971 12.959261 11.629402 33 H 9.508119 10.859794 11.418602 10.730034 9.361363 34 H 8.930894 10.212529 10.597674 9.780834 8.437131 35 H 11.152621 12.179113 12.099168 10.973426 9.829081 36 H 6.252520 7.325334 7.314223 6.223270 4.923509 37 H 2.884885 4.218200 5.267034 5.308201 4.319900 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300906 9.451891 9.560793 8.541513 7.253616 43 H 7.710246 8.960924 9.317973 8.508399 7.182897 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837305 4.164441 0.000000 34 H 11.983944 5.223557 3.852242 0.000000 35 H 13.306154 6.127080 7.329625 4.260525 0.000000 36 H 8.631923 6.781919 5.425936 4.510731 5.821339 37 H 6.598479 10.681998 7.213099 6.970204 10.069033 38 H 4.576446 12.487344 9.237038 8.839087 11.425714 39 H 2.672267 14.623646 11.576044 11.020423 13.141288 40 H 2.674152 13.303229 11.360616 10.303518 11.100500 41 H 4.593662 10.882741 8.935309 7.895426 8.977381 42 H 10.884597 4.586778 3.829323 4.541472 6.136482 43 H 10.692810 5.131888 2.758350 4.519482 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607794 2.211026 0.000000 39 H 8.326329 4.659040 2.450596 0.000000 40 H 6.547829 6.333920 4.960889 4.306018 0.000000 41 H 4.114859 4.805120 4.303109 4.959284 2.478255 42 H 2.668562 7.062686 8.474451 10.385490 8.879467 43 H 3.314976 6.034965 7.673027 9.783342 9.040148 41 42 43 41 H 0.000000 42 H 6.513377 0.000000 43 H 6.670137 1.782829 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): 0.3167422 0.0585090 0.0553885 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 2805.6456564849 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3463 1165. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2382 1525. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 Conv=0.68D-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 0.000000209 0.000000070 0.000000178 2 9 -0.000001524 -0.000000483 0.000000722 3 9 -0.000000601 -0.000000210 -0.000000451 4 8 -0.000000513 -0.000000163 -0.000000016 5 1 -0.000000562 -0.000000178 0.000000277 6 7 -0.000001372 -0.000000495 -0.000000703 7 7 -0.000001355 -0.000000395 -0.000000838 8 7 -0.000000812 -0.000000313 -0.000000684 9 7 0.000000516 0.000000197 0.000000049 10 7 0.000002551 0.000000828 0.000000492 11 6 -0.000001536 -0.000000532 -0.000000782 12 6 -0.000001321 -0.000000358 -0.000000674 13 6 -0.000000592 -0.000000192 -0.000000636 14 6 -0.000000469 -0.000000159 -0.000000200 15 6 -0.000000795 -0.000000267 0.000000007 16 6 -0.000001017 -0.000000330 0.000000313 17 6 -0.000001285 -0.000000384 0.000000424 18 6 -0.000001270 -0.000000369 0.000000362 19 6 -0.000001079 -0.000000430 0.000000001 20 6 -0.000000768 -0.000000218 -0.000000181 21 6 -0.000000112 -0.000000028 -0.000000193 22 6 0.000000168 0.000000018 0.000000095 23 6 0.000000703 0.000000227 0.000000279 24 6 0.000000796 0.000000243 0.000000249 25 6 0.000001155 0.000000404 0.000000257 26 6 0.000001460 0.000000472 0.000000404 27 6 0.000001805 0.000000609 0.000000488 28 6 0.000001887 0.000000600 0.000000398 29 6 0.000001600 0.000000519 0.000000260 30 6 0.000001250 0.000000387 0.000000182 31 6 0.000002239 0.000000732 0.000000455 32 1 -0.000001801 -0.000000599 -0.000000916 33 1 -0.000000973 -0.000000327 -0.000000505 34 1 -0.000001052 -0.000000334 0.000000401 35 1 -0.000001468 -0.000000478 0.000000482 36 1 -0.000000084 -0.000000015 -0.000000229 37 1 0.000000843 0.000000269 0.000000417 38 1 0.000001408 0.000000466 0.000000482 39 1 0.000002042 0.000000669 0.000000574 40 1 0.000001644 0.000000535 0.000000189 41 1 0.000001013 0.000000329 0.000000088 42 1 -0.000000539 -0.000000179 -0.000000799 43 1 -0.000000389 -0.000000137 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002551 RMS 0.000000793 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 0.000000018 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 DE= 5.09D-11 DEPred=-4.63D-12 R=-1.10D+01 Trust test=-1.10D+01 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-6.63647393D-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= 8.86365009D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 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2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10572 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31345 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00000 0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17956 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10032 -0.00000 0.00000 -0.00001 -0.00001 0.10032 D46 -3.03404 -0.00000 0.00000 -0.00000 -0.00000 -3.03404 D47 -1.94736 -0.00000 0.00000 -0.00001 -0.00001 -1.94737 D48 1.20147 -0.00000 0.00000 -0.00001 -0.00001 1.20146 D49 2.23810 -0.00000 0.00000 -0.00001 -0.00001 2.23809 D50 -0.89626 -0.00000 0.00000 -0.00001 -0.00001 -0.89627 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 -0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08536 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09277 -0.00000 0.00000 -0.00005 -0.00005 -3.09282 D80 0.04963 -0.00000 0.00000 -0.00005 -0.00005 0.04958 D81 0.05911 -0.00000 0.00000 -0.00005 -0.00005 0.05906 D82 -3.08167 -0.00000 0.00000 -0.00005 -0.00005 -3.08172 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13515 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 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 0.000034 0.000004 NO Predicted change in Energy=-5.351804D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200642 5.357081 7.722681 2 9 0 -0.350337 7.417661 1.470764 3 9 0 2.953032 10.149579 4.813950 4 8 0 2.730526 5.925537 5.047786 5 1 0 1.785876 5.732428 4.980421 6 7 0 5.157764 6.088625 1.631123 7 7 0 4.905911 8.150344 2.525098 8 7 0 4.746083 7.199319 3.470543 9 7 0 1.883084 7.727618 8.746275 10 7 0 -0.105874 9.147195 15.942157 11 6 0 5.151225 7.434037 1.443927 12 6 0 4.894563 5.980235 2.920174 13 6 0 4.414740 7.548958 4.827987 14 6 0 2.915062 7.316998 5.135232 15 6 0 2.014599 8.094475 4.123519 16 6 0 1.193858 7.391050 3.236697 17 6 0 0.433593 8.105349 2.323396 18 6 0 0.416621 9.500910 2.307421 19 6 0 1.256344 10.198344 3.160843 20 6 0 2.045556 9.486268 4.024508 21 6 0 2.563438 7.842089 6.471010 22 6 0 2.206553 7.121617 7.593471 23 6 0 1.769029 5.504591 9.340601 24 6 0 1.643034 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068314 26 6 0 1.069417 6.427816 12.128635 27 6 0 0.715342 6.893326 13.384767 28 6 0 0.558094 8.269108 13.595887 29 6 0 0.758904 9.171610 12.542471 30 6 0 1.112224 8.695748 11.291221 31 6 0 0.191974 8.753362 14.890237 32 1 0 5.338796 7.900888 0.486262 33 1 0 4.803961 5.067570 3.491064 34 1 0 1.168697 6.308303 3.199125 35 1 0 -0.299781 9.996154 1.651417 36 1 0 2.577587 8.920123 6.596197 37 1 0 1.618284 4.621557 9.947181 38 1 0 1.190644 5.359523 11.987073 39 1 0 0.561370 6.197748 14.202205 40 1 0 0.636779 10.236142 12.709732 41 1 0 1.268950 9.385411 10.469561 42 1 0 4.668681 8.597145 4.970089 43 1 0 4.999633 6.932022 5.514436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059741 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440845 4.571781 0.966537 0.000000 6 N 6.810786 5.668442 5.610934 4.194242 4.765952 7 N 6.491199 5.410784 3.612412 4.005749 4.648607 8 N 5.287135 5.479077 3.704566 2.858791 3.632400 9 N 2.601545 7.616908 4.740660 4.200533 4.262850 10 N 9.340491 14.576428 11.584414 11.709464 11.636108 11 C 7.241715 5.501651 4.854202 4.595993 5.169897 12 C 5.541624 5.628140 4.973867 3.035256 3.737641 13 C 4.252741 5.830449 2.983289 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525693 3.617749 2.362372 2.463963 2.523065 16 C 5.027395 2.346010 3.632066 2.790900 2.478323 17 C 6.310920 1.347013 4.090148 4.177294 3.810406 18 C 7.048340 2.372372 3.624479 5.064292 4.818842 19 C 6.718623 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641752 4.177502 2.861061 2.989121 23 C 1.680987 8.371731 6.593052 4.419269 4.366162 24 C 2.560208 8.510921 6.059649 4.890891 4.877309 25 C 3.989391 9.733936 7.067454 6.350243 6.312804 26 C 4.673176 10.797486 8.420459 7.290404 7.217607 27 C 6.051891 11.973056 9.437655 8.631503 8.551419 28 C 6.758137 12.188881 9.294854 9.125887 9.064682 29 C 6.313447 11.264521 8.093247 8.402058 8.370618 30 C 5.006579 10.010693 6.888921 7.019505 7.004375 31 C 8.181891 13.496683 10.540608 10.550578 10.481938 32 H 8.287625 5.793875 5.429306 5.613607 6.125595 33 H 4.976713 6.014260 5.568013 2.731048 3.430606 34 H 4.736274 2.554480 4.532870 2.450178 1.971182 35 H 8.039487 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414236 9.140203 7.660981 5.190522 5.092232 38 H 4.382367 10.826048 8.803654 7.130590 7.041771 39 H 6.736332 12.822207 10.463094 9.411839 9.314357 40 H 7.149936 11.628956 8.228966 9.037173 9.019208 41 H 4.963955 9.352673 5.950296 6.595649 6.613786 42 H 4.915892 6.231132 2.319026 3.301511 4.064145 43 H 3.897580 6.723786 3.877103 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002200 6.929590 6.025713 0.000000 10 N 15.552055 14.357199 13.523197 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787179 14.304057 13 C 3.592297 2.430270 1.440379 4.668424 12.104341 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484971 3.304203 2.947658 4.639154 12.053415 16 C 4.470652 3.855158 3.565074 5.562712 12.891938 17 C 5.183069 4.477090 4.553505 6.595230 13.669202 18 C 5.880435 4.693095 5.039288 6.837683 13.649327 19 C 5.869490 4.232944 4.611762 6.139572 12.896610 20 C 5.192120 3.494932 3.581879 5.041262 12.115031 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833800 4.842911 1.341949 8.896675 23 C 8.441604 7.955572 6.796510 2.303928 7.769450 24 C 8.857448 8.011280 6.991075 1.335947 6.853958 25 C 10.280557 9.321502 8.355861 2.435663 5.383672 26 C 11.270643 10.483974 9.437990 3.713745 4.829004 27 C 12.590902 11.707834 10.706650 4.855438 3.506360 28 C 13.002579 11.894536 11.009373 5.056437 2.591693 29 C 12.161919 10.889830 10.103831 4.214261 3.508034 30 C 10.792636 9.567363 8.752556 2.829886 4.828951 31 C 14.407082 13.246943 12.392110 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574544 13.992124 34 H 4.291799 4.220686 3.696656 5.770241 13.117496 35 H 6.712227 5.591919 6.049152 7.761969 14.317247 36 H 6.271097 4.752631 4.175315 2.554845 9.726227 37 H 9.156256 8.851449 7.640342 3.340646 7.706741 38 H 11.113745 10.541388 9.410488 4.073098 5.627620 39 H 13.385471 12.611205 11.562160 5.818471 3.488823 40 H 12.663995 11.238452 10.557996 4.853345 3.490832 41 H 10.203415 8.824249 8.115154 2.468837 5.647671 42 H 4.204827 2.496775 2.051474 4.772338 11.978531 43 H 3.976989 3.229433 2.076833 4.559674 11.819922 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344724 3.973135 3.596001 2.563682 1.398170 17 C 4.845634 4.977198 4.736251 3.832180 2.395859 18 C 5.237753 5.729100 5.113543 4.359839 2.798179 19 C 5.075361 5.575572 4.446806 3.866745 2.434741 20 C 4.529484 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423971 22 C 6.825364 5.510704 3.564633 2.565756 3.608860 23 C 8.804515 7.156611 5.616307 4.720524 5.829730 24 C 9.012895 7.592363 5.670564 4.786021 5.750350 25 C 10.377929 9.017948 6.991404 6.156783 7.027241 26 C 11.482013 9.981374 8.108490 7.287300 8.231221 27 C 12.749631 11.305190 9.345260 8.548281 9.428761 28 C 13.017847 11.747968 9.605645 8.834280 9.585283 29 C 12.061895 10.948842 8.689729 7.934469 8.579961 30 C 10.717959 9.578858 7.348138 6.561051 7.249259 31 C 14.392291 13.156253 10.978671 10.229295 10.939758 32 H 1.081783 3.132121 4.452899 5.275256 4.931268 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495389 3.750669 3.837865 2.795669 2.181849 35 H 6.026687 6.687193 6.189190 5.445186 3.883816 36 H 5.947936 5.246376 2.895132 2.195067 2.666981 37 H 9.627931 7.871393 6.526560 5.665854 6.792147 38 H 11.451975 9.813916 8.151131 7.331648 8.366262 39 H 13.615022 12.087518 10.224979 9.434119 10.358057 40 H 12.455937 11.492472 9.144170 8.431194 8.955901 41 H 10.017085 9.040661 6.715349 5.953410 6.518800 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541182 4.669929 4.969505 4.268213 2.992807 22 C 4.481030 5.646663 6.066896 5.478809 4.284273 23 C 6.414608 7.601874 8.201537 7.777119 6.647636 24 C 6.526740 7.604437 7.972060 7.378916 6.293454 25 C 7.832306 8.819823 9.068326 8.414724 7.409749 26 C 8.944824 9.968003 10.311464 9.730012 8.716872 27 C 10.171531 11.131141 11.384038 10.758460 9.803431 28 C 10.415758 11.274367 11.356356 10.634832 9.762444 29 C 9.484567 10.279699 10.246065 9.450745 8.620335 30 C 8.159919 9.012824 9.046592 8.269318 7.368932 31 C 11.775596 12.585856 12.607004 11.865898 11.047035 32 H 5.000534 5.241934 5.486756 5.394266 5.087047 33 H 4.300710 5.449005 6.348564 6.246557 5.236244 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849474 4.837426 3.896305 2.686478 37 H 7.271921 8.465364 9.144289 8.791243 7.676329 38 H 8.983106 10.074688 10.556793 10.065826 9.009070 39 H 11.048366 12.031682 12.345757 11.764329 10.798272 40 H 9.906729 10.604599 10.430585 9.569042 8.830633 41 H 7.503163 8.288328 8.207335 7.353801 6.492457 42 H 4.066167 5.018248 5.097706 4.181059 2.926679 43 H 4.459005 5.692815 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105800 4.165189 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805808 9.843008 10.006240 11.351957 33 H 4.647362 5.272132 6.604460 7.213971 8.658966 34 H 3.873375 4.587909 6.222868 6.566110 7.934734 35 H 6.005538 7.060644 9.142082 8.880144 9.914656 36 H 1.085371 2.089700 4.455489 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712819 2.746668 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477272 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888624 6.088781 5.900619 7.096790 43 H 2.770974 3.487065 5.207101 5.385786 6.700975 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487690 13.739102 13.958974 12.959256 11.629396 33 H 9.508140 10.859814 11.418612 10.730032 9.361360 34 H 8.930862 10.212497 10.597654 9.780827 8.437127 35 H 11.152571 12.179061 12.099132 10.973411 9.829072 36 H 6.252523 7.325336 7.314221 6.223265 4.923503 37 H 2.884886 4.218203 5.267038 5.308205 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300933 9.451915 9.560802 8.541507 7.253608 43 H 7.710282 8.960957 9.317989 8.508396 7.182891 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837314 4.164441 0.000000 34 H 11.983923 5.223569 3.852245 0.000000 35 H 13.306116 6.127093 7.329626 4.260524 0.000000 36 H 8.631921 6.781918 5.425933 4.510729 5.821335 37 H 6.598483 10.682004 7.213107 6.970187 10.069010 38 H 4.576445 12.487368 9.237070 8.839044 11.425651 39 H 2.672267 14.623665 11.576071 11.020383 13.141223 40 H 2.674152 13.303217 11.360606 10.303519 11.100499 41 H 4.593662 10.882726 8.935294 7.895435 8.977394 42 H 10.884606 4.586778 3.829323 4.541475 6.136483 43 H 10.692825 5.131887 2.758351 4.519486 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607800 2.211024 0.000000 39 H 8.326332 4.659042 2.450595 0.000000 40 H 6.547820 6.333925 4.960889 4.306018 0.000000 41 H 4.114848 4.805125 4.303109 4.959284 2.478254 42 H 2.668561 7.062696 8.474492 10.385523 8.879449 43 H 3.314974 6.034981 7.673081 9.783387 9.040131 41 42 43 41 H 0.000000 42 H 6.513351 0.000000 43 H 6.670111 1.782829 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): 0.3167416 0.0585091 0.0553886 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 2805.6459067524 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000047 -0.000027 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3341 2671. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000234 0.000000077 0.000000208 2 9 -0.000001539 -0.000000491 0.000000723 3 9 -0.000000564 -0.000000180 -0.000000464 4 8 -0.000000552 -0.000000181 0.000000000 5 1 -0.000000531 -0.000000169 0.000000273 6 7 -0.000001620 -0.000000488 -0.000000708 7 7 -0.000001094 -0.000000419 -0.000000810 8 7 -0.000001142 -0.000000337 -0.000000693 9 7 0.000000520 0.000000136 0.000000084 10 7 0.000002539 0.000000833 0.000000507 11 6 -0.000001538 -0.000000480 -0.000000876 12 6 -0.000000912 -0.000000388 -0.000000568 13 6 -0.000000577 -0.000000199 -0.000000617 14 6 -0.000000537 -0.000000179 -0.000000167 15 6 -0.000000768 -0.000000224 -0.000000020 16 6 -0.000001051 -0.000000334 0.000000266 17 6 -0.000001293 -0.000000444 0.000000453 18 6 -0.000001307 -0.000000458 0.000000268 19 6 -0.000001003 -0.000000243 0.000000043 20 6 -0.000000843 -0.000000304 -0.000000092 21 6 -0.000000133 -0.000000054 -0.000000067 22 6 0.000000219 0.000000115 -0.000000045 23 6 0.000000646 0.000000220 0.000000326 24 6 0.000000777 0.000000274 0.000000178 25 6 0.000001188 0.000000353 0.000000296 26 6 0.000001472 0.000000486 0.000000421 27 6 0.000001835 0.000000581 0.000000453 28 6 0.000001877 0.000000636 0.000000386 29 6 0.000001575 0.000000513 0.000000245 30 6 0.000001218 0.000000422 0.000000211 31 6 0.000002264 0.000000727 0.000000426 32 1 -0.000001811 -0.000000592 -0.000000928 33 1 -0.000000967 -0.000000310 -0.000000523 34 1 -0.000001044 -0.000000336 0.000000391 35 1 -0.000001476 -0.000000461 0.000000464 36 1 -0.000000084 -0.000000047 -0.000000248 37 1 0.000000847 0.000000287 0.000000431 38 1 0.000001436 0.000000464 0.000000470 39 1 0.000002053 0.000000668 0.000000580 40 1 0.000001635 0.000000528 0.000000186 41 1 0.000001000 0.000000325 0.000000087 42 1 -0.000000545 -0.000000191 -0.000000794 43 1 -0.000000401 -0.000000135 -0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002539 RMS 0.000000793 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 0.000000022 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= -5.18D-11 DEPred=-5.35D-12 R= 9.69D+00 Trust test= 9.69D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-9.81394210D-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= 8.86365014D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 -0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00001 -0.00001 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00001 -0.00001 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 -0.00000 -0.00000 3.10572 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 -0.00000 -0.00000 -1.31345 D24 2.85453 -0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00001 -0.00001 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00001 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0.00007 0.00007 0.05913 D82 -3.08172 0.00000 0.00000 0.00006 0.00006 -3.08166 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-9.143985D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200614 5.357083 7.722676 2 9 0 -0.350312 7.417692 1.470725 3 9 0 2.953037 10.149580 4.813956 4 8 0 2.730495 5.925539 5.047782 5 1 0 1.785843 5.732440 4.980414 6 7 0 5.157762 6.088607 1.631138 7 7 0 4.905920 8.150328 2.525112 8 7 0 4.746077 7.199304 3.470555 9 7 0 1.883070 7.727621 8.746274 10 7 0 -0.105848 9.147184 15.942171 11 6 0 5.151234 7.434020 1.443942 12 6 0 4.894553 5.980219 2.920188 13 6 0 4.414726 7.548944 4.827997 14 6 0 2.915044 7.316999 5.135230 15 6 0 2.014597 8.094484 4.123510 16 6 0 1.193862 7.391066 3.236676 17 6 0 0.433613 8.105373 2.323368 18 6 0 0.416652 9.500934 2.307394 19 6 0 1.256369 10.198361 3.160828 20 6 0 2.045565 9.486277 4.024502 21 6 0 2.563418 7.842091 6.471007 22 6 0 2.206533 7.121619 7.593469 23 6 0 1.769010 5.504593 9.340599 24 6 0 1.643024 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068317 26 6 0 1.069494 6.427819 12.128656 27 6 0 0.715426 6.893327 13.384791 28 6 0 0.558107 8.269103 13.595896 29 6 0 0.758839 9.171601 12.542462 30 6 0 1.112153 8.695742 11.291210 31 6 0 0.191995 8.753354 14.890249 32 1 0 5.338815 7.900870 0.486279 33 1 0 4.803941 5.067554 3.491076 34 1 0 1.168695 6.308320 3.199101 35 1 0 -0.299737 9.996184 1.651381 36 1 0 2.577571 8.920124 6.596195 37 1 0 1.618259 4.621560 9.947179 38 1 0 1.190783 5.359531 11.987105 39 1 0 0.561517 6.197751 14.202242 40 1 0 0.636659 10.236129 12.709712 41 1 0 1.268819 9.385403 10.469537 42 1 0 4.668676 8.597129 4.970102 43 1 0 4.999608 6.932002 5.514450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059761 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798737 4.440850 4.571780 0.966537 0.000000 6 N 6.810778 5.668428 5.610940 4.194243 4.765957 7 N 6.491192 5.410773 3.612418 4.005749 4.648610 8 N 5.287125 5.479069 3.704571 2.858792 3.632403 9 N 2.601546 7.616933 4.740658 4.200532 4.262852 10 N 9.340489 14.576476 11.584418 11.709464 11.636111 11 C 7.241708 5.501636 4.854208 4.595993 5.169900 12 C 5.541616 5.628133 4.973874 3.035259 3.737647 13 C 4.252731 5.830445 2.983293 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525701 3.617749 2.362372 2.463963 2.523067 16 C 5.027409 2.346010 3.632067 2.790900 2.478328 17 C 6.310937 1.347013 4.090148 4.177293 3.810411 18 C 7.048355 2.372372 3.624479 5.064292 4.818846 19 C 6.718634 3.629048 2.369366 4.898025 4.851360 20 C 5.545339 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802823 2.867425 2.393043 2.697613 22 C 1.769270 6.641770 4.177500 2.861060 2.989122 23 C 1.680986 8.371761 6.593051 4.419268 4.366167 24 C 2.560208 8.510953 6.059647 4.890890 4.877313 25 C 3.989390 9.733973 7.067453 6.350242 6.312808 26 C 4.673175 10.797554 8.420455 7.290403 7.217622 27 C 6.051889 11.973124 9.437652 8.631502 8.551432 28 C 6.758136 12.188925 9.294856 9.125887 9.064685 29 C 6.313446 11.264536 8.093253 8.402058 8.370612 30 C 5.006579 10.010701 6.888927 7.019505 7.004368 31 C 8.181889 13.496730 10.540611 10.550577 10.481942 32 H 8.287618 5.793856 5.429312 5.613607 6.125598 33 H 4.976704 6.014257 5.568019 2.731053 3.430615 34 H 4.736290 2.554481 4.532870 2.450176 1.971189 35 H 8.039506 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197478 3.374687 3.660453 37 H 2.414237 9.140235 7.660980 5.190522 5.092238 38 H 4.382364 10.826137 8.803645 7.130588 7.041795 39 H 6.736330 12.822294 10.463089 9.411839 9.314376 40 H 7.149935 11.628952 8.228976 9.037173 9.019195 41 H 4.963955 9.352651 5.950306 6.595648 6.613767 42 H 4.915882 6.231128 2.319031 3.301511 4.064145 43 H 3.897563 6.723782 3.877106 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929586 6.025707 0.000000 10 N 15.552047 14.357193 13.523188 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005695 15.516781 12 C 1.320104 2.205808 1.345778 6.787174 14.304046 13 C 3.592297 2.430270 1.440379 4.668416 12.104331 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484969 3.304200 2.947657 4.639164 12.053432 16 C 4.470644 3.855149 3.565068 5.562729 12.891967 17 C 5.183060 4.477080 4.553498 6.595252 13.669242 18 C 5.880428 4.693087 5.039283 6.837705 13.649370 19 C 5.869488 4.232941 4.611761 6.139587 12.896641 20 C 5.192121 3.494933 3.581881 5.041271 12.115048 21 C 5.764518 4.599175 3.765619 2.377565 9.926288 22 C 6.732478 5.833796 4.842906 1.341949 8.896676 23 C 8.441594 7.955563 6.796498 2.303928 7.769448 24 C 8.857440 8.011272 6.991065 1.335947 6.853957 25 C 10.280548 9.321495 8.355851 2.435663 5.383671 26 C 11.270620 10.483952 9.437964 3.713744 4.829004 27 C 12.590880 11.707814 10.706625 4.855437 3.506360 28 C 13.002570 11.894530 11.009364 5.056437 2.591693 29 C 12.161923 10.889838 10.103837 4.214263 3.508034 30 C 10.792641 9.567372 8.752564 2.829889 4.828951 31 C 14.407073 13.246937 12.392100 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955429 16.434180 33 H 2.151071 3.232179 2.132633 6.574538 13.992111 34 H 4.291787 4.220675 3.696647 5.770258 13.117524 35 H 6.712217 5.591910 6.049147 7.761993 14.317300 36 H 6.271098 4.752632 4.175317 2.554846 9.726230 37 H 9.156246 8.851440 7.640331 3.340646 7.706735 38 H 11.113709 10.541352 9.410447 4.073094 5.627621 39 H 13.385442 12.611176 11.562126 5.818470 3.488823 40 H 12.664009 11.238471 10.558013 4.853348 3.490832 41 H 10.203432 8.824273 8.115177 2.468842 5.647671 42 H 4.204827 2.496776 2.051474 4.772329 11.978520 43 H 3.976989 3.229433 2.076833 4.559661 11.819902 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769914 2.560183 1.561687 0.000000 16 C 4.344713 3.973132 3.595997 2.563681 1.398169 17 C 4.845622 4.977194 4.736247 3.832179 2.395859 18 C 5.237744 5.729098 5.113541 4.359839 2.798180 19 C 5.075357 5.575573 4.446806 3.866744 2.434741 20 C 4.529485 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825360 5.510700 3.564626 2.565755 3.608867 23 C 8.804506 7.156600 5.616294 4.720523 5.829740 24 C 9.012887 7.592354 5.670552 4.786020 5.750361 25 C 10.377922 9.017938 6.991392 6.156783 7.027255 26 C 11.481992 9.981348 8.108460 7.287297 8.231242 27 C 12.749612 11.305166 9.345232 8.548278 9.428783 28 C 13.017840 11.747958 9.605633 8.834281 9.585299 29 C 12.061902 10.948846 8.689735 7.934473 8.579969 30 C 10.717967 9.578864 7.348146 6.561055 7.249265 31 C 14.392285 13.156242 10.978660 10.229297 10.939774 32 H 1.081783 3.132121 4.452899 5.275256 4.931264 33 H 3.148258 1.080315 2.845372 3.366181 4.164459 34 H 4.495375 3.750661 3.837859 2.795668 2.181848 35 H 6.026674 6.687189 6.189187 5.445186 3.883816 36 H 5.947938 5.246378 2.895134 2.195067 2.666982 37 H 9.627922 7.871383 6.526548 5.665853 6.792158 38 H 11.451942 9.813876 8.151084 7.331640 8.366288 39 H 13.614995 12.087485 10.224941 9.434115 10.358083 40 H 12.455953 11.492486 9.144188 8.431200 8.955904 41 H 10.017105 9.040680 6.715376 5.953417 6.518797 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541187 4.669935 4.969511 4.268217 2.992810 22 C 4.481044 5.646678 6.066911 5.478819 4.284279 23 C 6.414629 7.601899 8.201560 7.777135 6.647645 24 C 6.526761 7.604463 7.972086 7.378934 6.293464 25 C 7.832330 8.819854 9.068357 8.414746 7.409761 26 C 8.944865 9.968058 10.311519 9.730048 8.716891 27 C 10.171572 11.131197 11.384094 10.758498 9.803452 28 C 10.415785 11.274404 11.356394 10.634860 9.762460 29 C 9.484578 10.279713 10.246081 9.450759 8.620344 30 C 8.159925 9.012832 9.046602 8.269327 7.368938 31 C 11.775625 12.585895 12.607045 11.865929 11.047052 32 H 5.000522 5.241920 5.486744 5.394260 5.087046 33 H 4.300709 5.449004 6.348564 6.246559 5.236248 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837430 3.896308 2.686478 37 H 7.271941 8.465390 9.144313 8.791259 7.676338 38 H 8.983160 10.074759 10.556861 10.065870 9.009092 39 H 11.048417 12.031751 12.345826 11.764376 10.798296 40 H 9.906729 10.604597 10.430586 9.569047 8.830638 41 H 7.503151 8.288311 8.207320 7.353794 6.492456 42 H 4.066164 5.018245 5.097705 4.181060 2.926680 43 H 4.459002 5.692812 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726747 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165192 3.797338 2.477014 1.401699 31 C 8.794184 7.743638 6.621181 5.691925 4.221625 32 H 6.597216 7.805804 9.843000 10.006234 11.351951 33 H 4.647363 5.272129 6.604448 7.213961 8.658954 34 H 3.873380 4.587922 6.222889 6.566132 7.934758 35 H 6.005545 7.060660 9.142111 8.880175 9.914695 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943585 38 H 6.202787 4.841564 2.712818 2.746666 2.167436 39 H 8.153739 6.872809 5.057083 4.651609 3.403793 40 H 6.954513 6.191980 5.917818 4.623419 3.405013 41 H 4.477280 3.778332 4.072515 2.667565 2.149516 42 H 2.693495 3.888616 6.088767 5.900606 7.096776 43 H 2.770972 3.487054 5.207079 5.385766 6.700954 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487671 13.739086 13.958970 12.959263 11.629404 33 H 9.508112 10.859788 11.418599 10.730035 9.361364 34 H 8.930905 10.212539 10.597680 9.780836 8.437133 35 H 11.152637 12.179129 12.099180 10.973431 9.829084 36 H 6.252519 7.325334 7.314224 6.223272 4.923511 37 H 2.884884 4.218200 5.267032 5.308199 4.319899 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300898 9.451884 9.560790 8.541515 7.253619 43 H 7.710234 8.960913 9.317969 8.508401 7.182899 31 32 33 34 35 31 C 0.000000 32 H 15.319623 0.000000 33 H 12.837302 4.164441 0.000000 34 H 11.983951 5.223554 3.852241 0.000000 35 H 13.306166 6.127077 7.329625 4.260525 0.000000 36 H 8.631924 6.781919 5.425936 4.510732 5.821340 37 H 6.598477 10.681996 7.213095 6.970209 10.069040 38 H 4.576446 12.487337 9.237028 8.839101 11.425734 39 H 2.672267 14.623640 11.576035 11.020436 13.141308 40 H 2.674152 13.303234 11.360619 10.303517 11.100500 41 H 4.593662 10.882745 8.935313 7.895422 8.977377 42 H 10.884595 4.586778 3.829322 4.541471 6.136481 43 H 10.692805 5.131888 2.758350 4.519481 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607792 2.211026 0.000000 39 H 8.326328 4.659040 2.450596 0.000000 40 H 6.547831 6.333918 4.960889 4.306018 0.000000 41 H 4.114862 4.805119 4.303109 4.959284 2.478255 42 H 2.668563 7.062683 8.474439 10.385480 8.879473 43 H 3.314976 6.034960 7.673010 9.783328 9.040153 41 42 43 41 H 0.000000 42 H 6.513385 0.000000 43 H 6.670146 1.782829 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): 0.3167424 0.0585090 0.0553884 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 2805.6455827311 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000062 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1951 1834. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 Conv=0.99D-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 0.000000205 0.000000071 0.000000171 2 9 -0.000001520 -0.000000481 0.000000722 3 9 -0.000000606 -0.000000214 -0.000000446 4 8 -0.000000502 -0.000000158 -0.000000019 5 1 -0.000000570 -0.000000180 0.000000278 6 7 -0.000001321 -0.000000495 -0.000000700 7 7 -0.000001409 -0.000000389 -0.000000843 8 7 -0.000000743 -0.000000307 -0.000000688 9 7 0.000000514 0.000000212 0.000000039 10 7 0.000002553 0.000000828 0.000000489 11 6 -0.000001537 -0.000000542 -0.000000761 12 6 -0.000001406 -0.000000353 -0.000000693 13 6 -0.000000597 -0.000000193 -0.000000642 14 6 -0.000000454 -0.000000149 -0.000000211 15 6 -0.000000801 -0.000000283 0.000000013 16 6 -0.000001010 -0.000000328 0.000000323 17 6 -0.000001282 -0.000000369 0.000000422 18 6 -0.000001262 -0.000000350 0.000000383 19 6 -0.000001097 -0.000000472 -0.000000011 20 6 -0.000000755 -0.000000200 -0.000000201 21 6 -0.000000108 -0.000000022 -0.000000221 22 6 0.000000156 -0.000000006 0.000000124 23 6 0.000000716 0.000000225 0.000000269 24 6 0.000000806 0.000000235 0.000000265 25 6 0.000001144 0.000000417 0.000000248 26 6 0.000001455 0.000000468 0.000000407 27 6 0.000001797 0.000000624 0.000000497 28 6 0.000001887 0.000000591 0.000000403 29 6 0.000001605 0.000000514 0.000000269 30 6 0.000001257 0.000000382 0.000000178 31 6 0.000002237 0.000000729 0.000000451 32 1 -0.000001799 -0.000000599 -0.000000913 33 1 -0.000000974 -0.000000332 -0.000000501 34 1 -0.000001054 -0.000000332 0.000000403 35 1 -0.000001465 -0.000000482 0.000000486 36 1 -0.000000083 -0.000000009 -0.000000224 37 1 0.000000841 0.000000265 0.000000415 38 1 0.000001402 0.000000465 0.000000485 39 1 0.000002040 0.000000669 0.000000571 40 1 0.000001647 0.000000536 0.000000188 41 1 0.000001016 0.000000330 0.000000088 42 1 -0.000000538 -0.000000177 -0.000000800 43 1 -0.000000386 -0.000000137 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002553 RMS 0.000000794 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 0.000000027 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= 4.18D-11 DEPred=-9.14D-12 R=-4.58D+00 Trust test=-4.58D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.47103952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365007D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93545 A26 1.84575 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2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23402 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00001 0.00001 3.13744 D5 -2.86444 0.00000 0.00000 0.00001 0.00001 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76029 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 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0.00911 D27 -3.08021 -0.00000 0.00000 -0.00001 -0.00001 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04185 -0.00000 0.00000 0.00001 0.00001 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00001 0.00001 2.00500 D42 -1.08076 -0.00000 0.00000 0.00001 0.00001 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17956 D44 1.01785 0.00000 0.00000 0.00001 0.00001 1.01786 D45 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-3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05060 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00001 0.00001 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13205 D78 -0.00019 -0.00000 0.00000 -0.00001 -0.00001 -0.00020 D79 -3.09275 -0.00000 0.00000 -0.00008 -0.00008 -3.09283 D80 0.04964 -0.00000 0.00000 -0.00007 -0.00007 0.04957 D81 0.05913 -0.00000 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-0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.251095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200646 5.357080 7.722681 2 9 0 -0.350341 7.417656 1.470771 3 9 0 2.953032 10.149578 4.813950 4 8 0 2.730532 5.925536 5.047787 5 1 0 1.785881 5.732427 4.980422 6 7 0 5.157764 6.088628 1.631121 7 7 0 4.905909 8.150347 2.525096 8 7 0 4.746084 7.199322 3.470541 9 7 0 1.883086 7.727618 8.746275 10 7 0 -0.105879 9.147196 15.942154 11 6 0 5.151223 7.434040 1.443924 12 6 0 4.894564 5.980237 2.920172 13 6 0 4.414742 7.548960 4.827985 14 6 0 2.915065 7.316998 5.135232 15 6 0 2.014599 8.094474 4.123521 16 6 0 1.193857 7.391047 3.236700 17 6 0 0.433590 8.105345 2.323401 18 6 0 0.416616 9.500907 2.307425 19 6 0 1.256340 10.198342 3.160845 20 6 0 2.045554 9.486266 4.024509 21 6 0 2.563441 7.842089 6.471010 22 6 0 2.206557 7.121616 7.593472 23 6 0 1.769032 5.504591 9.340602 24 6 0 1.643036 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069404 6.427815 12.128632 27 6 0 0.715328 6.893326 13.384763 28 6 0 0.558091 8.269109 13.595885 29 6 0 0.758914 9.171611 12.542472 30 6 0 1.112236 8.695749 11.291223 31 6 0 0.191970 8.753364 14.890235 32 1 0 5.338793 7.900891 0.486259 33 1 0 4.803964 5.067573 3.491062 34 1 0 1.168698 6.308301 3.199128 35 1 0 -0.299788 9.996149 1.651423 36 1 0 2.577590 8.920122 6.596198 37 1 0 1.618288 4.621556 9.947181 38 1 0 1.190622 5.359521 11.987068 39 1 0 0.561347 6.197747 14.202199 40 1 0 0.636799 10.236144 12.709735 41 1 0 1.268971 9.385412 10.469565 42 1 0 4.668682 8.597148 4.970086 43 1 0 4.999637 6.932025 5.514434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059738 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798732 4.440844 4.571781 0.966537 0.000000 6 N 6.810787 5.668444 5.610933 4.194242 4.765951 7 N 6.491200 5.410786 3.612411 4.005749 4.648606 8 N 5.287136 5.479079 3.704565 2.858791 3.632399 9 N 2.601545 7.616904 4.740660 4.200533 4.262849 10 N 9.340491 14.576420 11.584414 11.709465 11.636107 11 C 7.241716 5.501654 4.854201 4.595993 5.169896 12 C 5.541626 5.628141 4.973866 3.035255 3.737639 13 C 4.252743 5.830450 2.983288 2.349549 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525692 3.617749 2.362372 2.463963 2.523065 16 C 5.027392 2.346010 3.632066 2.790900 2.478322 17 C 6.310917 1.347013 4.090148 4.177294 3.810406 18 C 7.048337 2.372372 3.624478 5.064293 4.818842 19 C 6.718622 3.629048 2.369366 4.898026 4.851358 20 C 5.545332 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802815 2.867427 2.393043 2.697615 22 C 1.769270 6.641749 4.177502 2.861061 2.989121 23 C 1.680987 8.371726 6.593053 4.419269 4.366161 24 C 2.560208 8.510916 6.059649 4.890891 4.877308 25 C 3.989391 9.733929 7.067454 6.350243 6.312803 26 C 4.673177 10.797475 8.420460 7.290404 7.217604 27 C 6.051892 11.973044 9.437656 8.631503 8.551417 28 C 6.758138 12.188873 9.294854 9.125887 9.064681 29 C 6.313447 11.264519 8.093246 8.402058 8.370619 30 C 5.006579 10.010691 6.888920 7.019505 7.004377 31 C 8.181891 13.496675 10.540607 10.550578 10.481937 32 H 8.287626 5.793878 5.429305 5.613607 6.125595 33 H 4.976714 6.014260 5.568012 2.731047 3.430604 34 H 4.736272 2.554480 4.532870 2.450178 1.971180 35 H 8.039484 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090993 2.197482 3.374687 3.660456 37 H 2.414236 9.140197 7.660982 5.190522 5.092231 38 H 4.382368 10.826033 8.803656 7.130590 7.041767 39 H 6.736332 12.822192 10.463095 9.411840 9.314354 40 H 7.149936 11.628957 8.228964 9.037173 9.019210 41 H 4.963955 9.352676 5.950294 6.595649 6.613789 42 H 4.915894 6.231132 2.319025 3.301511 4.064145 43 H 3.897583 6.723787 3.877102 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929591 6.025714 0.000000 10 N 15.552056 14.357200 13.523199 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005700 15.516788 12 C 1.320105 2.205808 1.345778 6.787180 14.304058 13 C 3.592297 2.430270 1.440379 4.668425 12.104343 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484971 3.304203 2.947658 4.639152 12.053412 16 C 4.470654 3.855159 3.565075 5.562709 12.891933 17 C 5.183071 4.477091 4.553506 6.595227 13.669196 18 C 5.880436 4.693096 5.039288 6.837680 13.649320 19 C 5.869491 4.232945 4.611762 6.139569 12.896604 20 C 5.192120 3.494932 3.581879 5.041261 12.115028 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732483 5.833800 4.842912 1.341949 8.896675 23 C 8.441605 7.955573 6.796511 2.303928 7.769451 24 C 8.857450 8.011281 6.991076 1.335947 6.853958 25 C 10.280558 9.321504 8.355863 2.435663 5.383672 26 C 11.270647 10.483978 9.437994 3.713745 4.829004 27 C 12.590905 11.707837 10.706654 4.855438 3.506360 28 C 13.002580 11.894537 11.009375 5.056436 2.591693 29 C 12.161918 10.889829 10.103830 4.214261 3.508034 30 C 10.792635 9.567362 8.752555 2.829885 4.828951 31 C 14.407083 13.246944 12.392111 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574544 13.992126 34 H 4.291801 4.220688 3.696658 5.770238 13.117491 35 H 6.712229 5.591921 6.049153 7.761964 14.317239 36 H 6.271096 4.752630 4.175315 2.554845 9.726226 37 H 9.156258 8.851450 7.640344 3.340646 7.706742 38 H 11.113751 10.541394 9.410495 4.073098 5.627620 39 H 13.385476 12.611210 11.562165 5.818471 3.488823 40 H 12.663993 11.238449 10.557993 4.853344 3.490832 41 H 10.203412 8.824246 8.115150 2.468836 5.647671 42 H 4.204826 2.496775 2.051474 4.772340 11.978533 43 H 3.976989 3.229433 2.076833 4.559677 11.819925 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257581 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344725 3.973136 3.596001 2.563682 1.398170 17 C 4.845636 4.977199 4.736251 3.832180 2.395859 18 C 5.237755 5.729101 5.113544 4.359839 2.798179 19 C 5.075362 5.575572 4.446806 3.866745 2.434741 20 C 4.529484 4.650662 3.164139 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423970 22 C 6.825365 5.510704 3.564635 2.565756 3.608858 23 C 8.804516 7.156613 5.616310 4.720524 5.829728 24 C 9.012896 7.592364 5.670566 4.786021 5.750348 25 C 10.377931 9.017949 6.991406 6.156783 7.027239 26 C 11.482017 9.981378 8.108495 7.287301 8.231218 27 C 12.749634 11.305194 9.345264 8.548281 9.428758 28 C 13.017848 11.747970 9.605646 8.834280 9.585281 29 C 12.061894 10.948841 8.689728 7.934468 8.579960 30 C 10.717958 9.578857 7.348137 6.561050 7.249258 31 C 14.392292 13.156254 10.978673 10.229295 10.939755 32 H 1.081783 3.132121 4.452899 5.275257 4.931268 33 H 3.148258 1.080315 2.845372 3.366177 4.164455 34 H 4.495391 3.750670 3.837866 2.795670 2.181849 35 H 6.026689 6.687194 6.189190 5.445186 3.883816 36 H 5.947936 5.246376 2.895131 2.195067 2.666981 37 H 9.627932 7.871395 6.526563 5.665854 6.792145 38 H 11.451981 9.813922 8.151138 7.331649 8.366258 39 H 13.615027 12.087523 10.224985 9.434119 10.358053 40 H 12.455934 11.492469 9.144167 8.431192 8.955901 41 H 10.017082 9.040657 6.715345 5.953409 6.518801 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541181 4.669928 4.969504 4.268212 2.992807 22 C 4.481028 5.646661 6.066894 5.478807 4.284272 23 C 6.414605 7.601870 8.201533 7.777117 6.647635 24 C 6.526736 7.604433 7.972056 7.378913 6.293452 25 C 7.832302 8.819818 9.068320 8.414720 7.409747 26 C 8.944817 9.967994 10.311456 9.730006 8.716869 27 C 10.171524 11.131132 11.384029 10.758453 9.803428 28 C 10.415753 11.274361 11.356349 10.634827 9.762442 29 C 9.484565 10.279697 10.246062 9.450742 8.620333 30 C 8.159917 9.012822 9.046590 8.269317 7.368931 31 C 11.775592 12.585850 12.606997 11.865893 11.047032 32 H 5.000536 5.241937 5.486759 5.394267 5.087047 33 H 4.300710 5.449005 6.348564 6.246557 5.236243 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896305 2.686478 37 H 7.271917 8.465360 9.144285 8.791240 7.676328 38 H 8.983098 10.074676 10.556781 10.065819 9.009066 39 H 11.048357 12.031670 12.345746 11.764322 10.798269 40 H 9.906729 10.604599 10.430585 9.569041 8.830632 41 H 7.503164 8.288331 8.207337 7.353802 6.492458 42 H 4.066167 5.018248 5.097706 4.181059 2.926678 43 H 4.459006 5.692816 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726749 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403876 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548941 4.971856 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805808 9.843009 10.006241 11.351958 33 H 4.647362 5.272133 6.604461 7.213972 8.658967 34 H 3.873374 4.587907 6.222865 6.566107 7.934730 35 H 6.005537 7.060641 9.142077 8.880139 9.914650 36 H 1.085371 2.089700 4.455489 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943589 38 H 6.202795 4.841569 2.712819 2.746668 2.167436 39 H 8.153743 6.872811 5.057084 4.651610 3.403793 40 H 6.954505 6.191976 5.917821 4.623419 3.405013 41 H 4.477270 3.778327 4.072517 2.667565 2.149516 42 H 2.693497 3.888625 6.088783 5.900622 7.096792 43 H 2.770975 3.487067 5.207104 5.385790 6.700978 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487693 13.739105 13.958975 12.959255 11.629395 33 H 9.508145 10.859818 11.418613 10.730032 9.361359 34 H 8.930855 10.212490 10.597649 9.780825 8.437126 35 H 11.152560 12.179049 12.099124 10.973407 9.829069 36 H 6.252523 7.325336 7.314221 6.223264 4.923502 37 H 2.884887 4.218204 5.267039 5.308207 4.319906 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300938 9.451921 9.560804 8.541506 7.253606 43 H 7.710290 8.960964 9.317992 8.508395 7.182890 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837316 4.164441 0.000000 34 H 11.983918 5.223571 3.852245 0.000000 35 H 13.306107 6.127096 7.329626 4.260524 0.000000 36 H 8.631920 6.781919 5.425933 4.510728 5.821334 37 H 6.598485 10.682005 7.213109 6.970183 10.069005 38 H 4.576445 12.487373 9.237077 8.839035 11.425637 39 H 2.672267 14.623669 11.576077 11.020375 13.141209 40 H 2.674152 13.303214 11.360604 10.303519 11.100498 41 H 4.593662 10.882723 8.935291 7.895437 8.977396 42 H 10.884609 4.586777 3.829323 4.541476 6.136483 43 H 10.692828 5.131887 2.758352 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607802 2.211024 0.000000 39 H 8.326333 4.659043 2.450595 0.000000 40 H 6.547818 6.333926 4.960889 4.306018 0.000000 41 H 4.114846 4.805126 4.303109 4.959283 2.478254 42 H 2.668561 7.062698 8.474500 10.385530 8.879446 43 H 3.314974 6.034984 7.673093 9.783396 9.040128 41 42 43 41 H 0.000000 42 H 6.513345 0.000000 43 H 6.670105 1.782829 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): 0.3167414 0.0585091 0.0553886 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 2805.6459637318 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000072 -0.000041 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2653 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 558. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1711 224. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000241 0.000000080 0.000000217 2 9 -0.000001544 -0.000000494 0.000000723 3 9 -0.000000552 -0.000000171 -0.000000466 4 8 -0.000000564 -0.000000186 0.000000004 5 1 -0.000000523 -0.000000167 0.000000272 6 7 -0.000001688 -0.000000486 -0.000000714 7 7 -0.000001022 -0.000000430 -0.000000799 8 7 -0.000001234 -0.000000341 -0.000000694 9 7 0.000000522 0.000000122 0.000000093 10 7 0.000002535 0.000000834 0.000000512 11 6 -0.000001538 -0.000000466 -0.000000903 12 6 -0.000000800 -0.000000393 -0.000000537 13 6 -0.000000572 -0.000000201 -0.000000612 14 6 -0.000000554 -0.000000182 -0.000000158 15 6 -0.000000761 -0.000000214 -0.000000027 16 6 -0.000001060 -0.000000335 0.000000255 17 6 -0.000001293 -0.000000459 0.000000460 18 6 -0.000001316 -0.000000482 0.000000241 19 6 -0.000000984 -0.000000191 0.000000054 20 6 -0.000000866 -0.000000329 -0.000000068 21 6 -0.000000139 -0.000000062 -0.000000034 22 6 0.000000233 0.000000139 -0.000000082 23 6 0.000000630 0.000000217 0.000000338 24 6 0.000000768 0.000000281 0.000000157 25 6 0.000001198 0.000000340 0.000000306 26 6 0.000001474 0.000000487 0.000000427 27 6 0.000001843 0.000000575 0.000000443 28 6 0.000001874 0.000000647 0.000000387 29 6 0.000001568 0.000000510 0.000000243 30 6 0.000001209 0.000000434 0.000000218 31 6 0.000002272 0.000000724 0.000000414 32 1 -0.000001813 -0.000000590 -0.000000931 33 1 -0.000000966 -0.000000305 -0.000000528 34 1 -0.000001042 -0.000000336 0.000000389 35 1 -0.000001478 -0.000000457 0.000000459 36 1 -0.000000085 -0.000000056 -0.000000254 37 1 0.000000849 0.000000291 0.000000436 38 1 0.000001443 0.000000464 0.000000466 39 1 0.000002056 0.000000668 0.000000581 40 1 0.000001633 0.000000526 0.000000185 41 1 0.000000997 0.000000323 0.000000087 42 1 -0.000000547 -0.000000195 -0.000000792 43 1 -0.000000405 -0.000000135 -0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002535 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000032 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= -2.36D-11 DEPred=-1.25D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.14527607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44628 0.55372 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 0.00000 3.34344 R2 3.17660 0.00000 -0.00000 0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49464 0.00000 -0.00000 0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 -0.00000 0.00000 2.54315 R12 2.72192 0.00000 -0.00000 0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 -0.00000 0.00000 2.53592 R14 2.52457 -0.00000 -0.00000 0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 -0.00000 0.00000 2.04427 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 -0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 -0.00000 0.00000 -0.00000 2.06484 R21 2.95116 0.00000 -0.00000 0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 -0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63760 0.00000 -0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 -0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 -0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 0.00000 2.58818 R31 2.60917 -0.00000 -0.00000 0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 -0.00000 0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 -0.00000 0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 -0.00000 0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 -0.00000 0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 -0.00000 0.00000 -0.00000 2.64727 R37 2.64883 0.00000 -0.00000 0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 -0.00000 0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 -0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 -0.00000 0.00000 -0.00000 0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 -0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 -0.00000 0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 -0.00000 0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 -0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 -0.00000 0.00000 1.78572 A5 1.91617 -0.00000 -0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 -0.00000 0.00000 2.11302 A7 2.25323 0.00000 -0.00000 0.00000 -0.00000 2.25323 A8 1.95708 0.00000 -0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 -0.00000 0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 -0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 -0.00000 0.00000 2.12135 A12 1.92512 -0.00000 -0.00000 0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 -0.00000 0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 -0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 0.00000 1.87895 A17 1.90908 -0.00000 -0.00000 0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 -0.00000 0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 -0.00000 0.00000 1.91454 A21 1.83691 0.00000 -0.00000 0.00000 -0.00000 1.83691 A22 1.95695 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.07048 D59 3.13790 0.00000 0.00000 -0.00000 0.00000 3.13790 D60 -0.05413 0.00000 0.00000 -0.00000 0.00000 -0.05413 D61 0.05299 0.00000 0.00000 -0.00000 0.00000 0.05299 D62 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13903 D63 -3.10806 -0.00000 -0.00000 0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 -0.00000 0.00000 -0.00000 0.08536 D65 0.08471 -0.00000 -0.00000 0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 -0.00000 0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 -0.00000 0.00000 -0.03660 D68 3.05060 -0.00000 0.00000 -0.00000 0.00000 3.05061 D69 3.06274 -0.00000 -0.00000 0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 -0.00000 0.00000 -0.04073 D71 0.08284 0.00000 -0.00000 0.00000 -0.00000 0.08284 D72 -3.11796 -0.00000 -0.00001 0.00000 -0.00001 -3.11797 D73 -3.06589 0.00000 -0.00000 0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 -0.00000 0.00000 -0.00000 0.01650 D75 0.00320 -0.00000 0.00000 -0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 -0.00000 0.00000 3.13505 D77 -3.13205 -0.00000 0.00000 -0.00000 0.00000 -3.13204 D78 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00019 D79 -3.09283 0.00000 0.00004 0.00000 0.00004 -3.09279 D80 0.04957 0.00000 0.00004 0.00000 0.00004 0.04961 D81 0.05905 0.00000 0.00004 0.00000 0.00004 0.05910 D82 -3.08173 0.00000 0.00004 0.00000 0.00004 -3.08169 D83 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 -0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 -0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 -0.00000 0.00000 -3.13515 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 -0.00000 0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 -0.00000 0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 -0.00000 0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 -0.00000 0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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=-1.327997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200629 5.357082 7.722679 2 9 0 -0.350325 7.417676 1.470746 3 9 0 2.953035 10.149579 4.813953 4 8 0 2.730512 5.925538 5.047784 5 1 0 1.785860 5.732434 4.980418 6 7 0 5.157763 6.088616 1.631130 7 7 0 4.905915 8.150337 2.525105 8 7 0 4.746080 7.199312 3.470549 9 7 0 1.883077 7.727620 8.746274 10 7 0 -0.105862 9.147190 15.942163 11 6 0 5.151229 7.434029 1.443934 12 6 0 4.894558 5.980227 2.920181 13 6 0 4.414733 7.548952 4.827992 14 6 0 2.915053 7.316999 5.135231 15 6 0 2.014598 8.094479 4.123515 16 6 0 1.193860 7.391058 3.236687 17 6 0 0.433603 8.105360 2.323383 18 6 0 0.416636 9.500922 2.307408 19 6 0 1.256356 10.198352 3.160836 20 6 0 2.045560 9.486272 4.024505 21 6 0 2.563428 7.842090 6.471008 22 6 0 2.206543 7.121618 7.593470 23 6 0 1.769020 5.504592 9.340600 24 6 0 1.643029 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069454 6.427817 12.128645 27 6 0 0.715383 6.893327 13.384778 28 6 0 0.558100 8.269106 13.595891 29 6 0 0.758872 9.171606 12.542467 30 6 0 1.112190 8.695745 11.291216 31 6 0 0.191984 8.753359 14.890243 32 1 0 5.338805 7.900879 0.486270 33 1 0 4.803951 5.067563 3.491070 34 1 0 1.168696 6.308311 3.199114 35 1 0 -0.299760 9.996168 1.651400 36 1 0 2.577580 8.920124 6.596196 37 1 0 1.618272 4.621558 9.947180 38 1 0 1.190711 5.359527 11.987088 39 1 0 0.561441 6.197749 14.202223 40 1 0 0.636721 10.236136 12.709722 41 1 0 1.268887 9.385407 10.469549 42 1 0 4.668679 8.597137 4.970095 43 1 0 4.999621 6.932012 5.514443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059751 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440847 4.571781 0.966537 0.000000 6 N 6.810782 5.668435 5.610937 4.194242 4.765954 7 N 6.491196 5.410779 3.612415 4.005749 4.648608 8 N 5.287130 5.479073 3.704568 2.858792 3.632401 9 N 2.601545 7.616920 4.740659 4.200533 4.262851 10 N 9.340490 14.576451 11.584416 11.709464 11.636109 11 C 7.241711 5.501644 4.854205 4.595993 5.169898 12 C 5.541620 5.628137 4.973870 3.035257 3.737644 13 C 4.252736 5.830447 2.983291 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525697 3.617749 2.362372 2.463963 2.523066 16 C 5.027402 2.346010 3.632066 2.790900 2.478325 17 C 6.310928 1.347013 4.090148 4.177293 3.810409 18 C 7.048347 2.372372 3.624479 5.064292 4.818844 19 C 6.718628 3.629048 2.369366 4.898026 4.851359 20 C 5.545336 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802820 2.867426 2.393043 2.697614 22 C 1.769270 6.641761 4.177501 2.861060 2.989122 23 C 1.680987 8.371746 6.593052 4.419268 4.366164 24 C 2.560208 8.510936 6.059648 4.890891 4.877311 25 C 3.989390 9.733953 7.067454 6.350243 6.312806 26 C 4.673176 10.797519 8.420457 7.290404 7.217614 27 C 6.051890 11.973089 9.437654 8.631502 8.551425 28 C 6.758137 12.188902 9.294855 9.125887 9.064683 29 C 6.313447 11.264528 8.093250 8.402058 8.370615 30 C 5.006579 10.010697 6.888924 7.019505 7.004372 31 C 8.181890 13.496705 10.540609 10.550577 10.481940 32 H 8.287621 5.793866 5.429309 5.613607 6.125597 33 H 4.976708 6.014258 5.568016 2.731050 3.430610 34 H 4.736282 2.554480 4.532870 2.450177 1.971185 35 H 8.039496 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197480 3.374687 3.660454 37 H 2.414237 9.140218 7.660981 5.190522 5.092235 38 H 4.382366 10.826091 8.803650 7.130589 7.041782 39 H 6.736331 12.822248 10.463092 9.411839 9.314366 40 H 7.149935 11.628954 8.228971 9.037173 9.019202 41 H 4.963955 9.352662 5.950301 6.595649 6.613777 42 H 4.915888 6.231130 2.319028 3.301511 4.064145 43 H 3.897572 6.723784 3.877104 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929588 6.025710 0.000000 10 N 15.552051 14.357196 13.523193 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516784 12 C 1.320105 2.205808 1.345778 6.787177 14.304052 13 C 3.592297 2.430270 1.440379 4.668420 12.104336 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639158 12.053423 16 C 4.470648 3.855154 3.565071 5.562720 12.891952 17 C 5.183065 4.477085 4.553502 6.595241 13.669221 18 C 5.880431 4.693091 5.039286 6.837693 13.649347 19 C 5.869489 4.232943 4.611761 6.139579 12.896624 20 C 5.192121 3.494933 3.581880 5.041266 12.115039 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732480 5.833798 4.842909 1.341949 8.896676 23 C 8.441599 7.955567 6.796504 2.303928 7.769449 24 C 8.857444 8.011276 6.991070 1.335947 6.853958 25 C 10.280553 9.321499 8.355856 2.435663 5.383671 26 C 11.270632 10.483964 9.437977 3.713745 4.829004 27 C 12.590891 11.707824 10.706638 4.855438 3.506360 28 C 13.002574 11.894533 11.009369 5.056437 2.591693 29 C 12.161921 10.889834 10.103834 4.214262 3.508034 30 C 10.792638 9.567368 8.752560 2.829887 4.828951 31 C 14.407077 13.246940 12.392105 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574541 13.992118 34 H 4.291793 4.220681 3.696652 5.770249 13.117509 35 H 6.712222 5.591915 6.049150 7.761980 14.317273 36 H 6.271097 4.752631 4.175316 2.554845 9.726228 37 H 9.156251 8.851445 7.640337 3.340646 7.706738 38 H 11.113728 10.541371 9.410468 4.073096 5.627620 39 H 13.385457 12.611191 11.562144 5.818471 3.488823 40 H 12.664001 11.238461 10.558004 4.853347 3.490832 41 H 10.203423 8.824261 8.115165 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772334 11.978526 43 H 3.976989 3.229433 2.076833 4.559668 11.819912 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177895 3.769913 2.560183 1.561687 0.000000 16 C 4.344719 3.973133 3.595999 2.563682 1.398169 17 C 4.845629 4.977196 4.736249 3.832180 2.395859 18 C 5.237749 5.729099 5.113542 4.359839 2.798179 19 C 5.075359 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825362 5.510702 3.564630 2.565755 3.608863 23 C 8.804510 7.156606 5.616301 4.720524 5.829735 24 C 9.012891 7.592358 5.670559 4.786020 5.750355 25 C 10.377926 9.017943 6.991398 6.156783 7.027248 26 C 11.482003 9.981361 8.108475 7.287299 8.231231 27 C 12.749622 11.305179 9.345247 8.548280 9.428771 28 C 13.017844 11.747963 9.605639 8.834280 9.585291 29 C 12.061898 10.948844 8.689732 7.934471 8.579965 30 C 10.717963 9.578861 7.348142 6.561053 7.249262 31 C 14.392288 13.156248 10.978666 10.229296 10.939766 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495382 3.750665 3.837862 2.795669 2.181849 35 H 6.026681 6.687191 6.189188 5.445186 3.883816 36 H 5.947937 5.246377 2.895133 2.195067 2.666981 37 H 9.627926 7.871388 6.526555 5.665853 6.792152 38 H 11.451959 9.813897 8.151108 7.331644 8.366274 39 H 13.615009 12.087502 10.224961 9.434117 10.358070 40 H 12.455945 11.492478 9.144179 8.431197 8.955903 41 H 10.017095 9.040670 6.715362 5.953414 6.518799 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541184 4.669932 4.969508 4.268215 2.992809 22 C 4.481037 5.646670 6.066903 5.478814 4.284276 23 C 6.414618 7.601886 8.201548 7.777127 6.647640 24 C 6.526750 7.604450 7.972072 7.378924 6.293459 25 C 7.832317 8.819838 9.068341 8.414734 7.409755 26 C 8.944844 9.968030 10.311490 9.730029 8.716881 27 C 10.171551 11.131168 11.384065 10.758478 9.803441 28 C 10.415771 11.274385 11.356374 10.634846 9.762452 29 C 9.484572 10.279706 10.246072 9.450751 8.620339 30 C 8.159922 9.012828 9.046596 8.269323 7.368935 31 C 11.775610 12.585875 12.607024 11.865913 11.047043 32 H 5.000528 5.241928 5.486751 5.394263 5.087046 33 H 4.300709 5.449005 6.348564 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849475 4.837428 3.896307 2.686478 37 H 7.271931 8.465376 9.144301 8.791251 7.676334 38 H 8.983132 10.074722 10.556825 10.065847 9.009081 39 H 11.048390 12.031715 12.345790 11.764352 10.798284 40 H 9.906729 10.604598 10.430585 9.569044 8.830635 41 H 7.503157 8.288320 8.207328 7.353797 6.492457 42 H 4.066165 5.018247 5.097705 4.181059 2.926679 43 H 4.459004 5.692814 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165190 3.797340 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805806 9.843004 10.006237 11.351954 33 H 4.647363 5.272130 6.604454 7.213966 8.658960 34 H 3.873377 4.587915 6.222878 6.566120 7.934745 35 H 6.005542 7.060652 9.142096 8.880159 9.914675 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202791 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872809 5.057083 4.651610 3.403793 40 H 6.954510 6.191978 5.917820 4.623419 3.405013 41 H 4.477276 3.778330 4.072516 2.667565 2.149516 42 H 2.693496 3.888620 6.088775 5.900613 7.096783 43 H 2.770973 3.487060 5.207090 5.385777 6.700965 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487681 13.739094 13.958972 12.959259 11.629400 33 H 9.508127 10.859801 11.418606 10.730033 9.361362 34 H 8.930882 10.212517 10.597666 9.780831 8.437130 35 H 11.152602 12.179093 12.099155 10.973420 9.829077 36 H 6.252521 7.325335 7.314223 6.223268 4.923507 37 H 2.884885 4.218202 5.267035 5.308202 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300916 9.451900 9.560796 8.541511 7.253613 43 H 7.710259 8.960936 9.317979 8.508398 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837308 4.164441 0.000000 34 H 11.983936 5.223562 3.852243 0.000000 35 H 13.306140 6.127086 7.329625 4.260525 0.000000 36 H 8.631922 6.781919 5.425935 4.510730 5.821337 37 H 6.598480 10.682000 7.213101 6.970198 10.069024 38 H 4.576446 12.487353 9.237050 8.839071 11.425691 39 H 2.672267 14.623653 11.576054 11.020408 13.141264 40 H 2.674152 13.303225 11.360612 10.303518 11.100499 41 H 4.593662 10.882735 8.935303 7.895429 8.977385 42 H 10.884601 4.586778 3.829323 4.541473 6.136482 43 H 10.692815 5.131888 2.758351 4.519484 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607796 2.211025 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547825 6.333922 4.960889 4.306018 0.000000 41 H 4.114855 4.805122 4.303109 4.959284 2.478255 42 H 2.668562 7.062690 8.474466 10.385502 8.879461 43 H 3.314975 6.034971 7.673047 9.783359 9.040142 41 42 43 41 H 0.000000 42 H 6.513368 0.000000 43 H 6.670128 1.782829 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): 0.3167420 0.0585090 0.0553885 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 2805.6457550857 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3064. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3064. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2822 1250. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 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 0.000000220 0.000000078 0.000000202 2 9 -0.000001532 -0.000000488 0.000000722 3 9 -0.000000561 -0.000000179 -0.000000440 4 8 -0.000000524 -0.000000163 -0.000000006 5 1 -0.000000557 -0.000000180 0.000000274 6 7 -0.000001490 -0.000000479 -0.000000716 7 7 -0.000001232 -0.000000421 -0.000000815 8 7 -0.000000969 -0.000000309 -0.000000691 9 7 0.000000516 0.000000175 0.000000067 10 7 0.000002548 0.000000825 0.000000483 11 6 -0.000001537 -0.000000516 -0.000000827 12 6 -0.000001126 -0.000000366 -0.000000618 13 6 -0.000000590 -0.000000201 -0.000000638 14 6 -0.000000490 -0.000000148 -0.000000205 15 6 -0.000000779 -0.000000285 0.000000008 16 6 -0.000001030 -0.000000335 0.000000296 17 6 -0.000001283 -0.000000399 0.000000439 18 6 -0.000001283 -0.000000401 0.000000325 19 6 -0.000001066 -0.000000343 -0.000000003 20 6 -0.000000822 -0.000000267 -0.000000152 21 6 -0.000000121 -0.000000042 -0.000000148 22 6 0.000000184 0.000000043 0.000000052 23 6 0.000000680 0.000000219 0.000000289 24 6 0.000000790 0.000000256 0.000000209 25 6 0.000001168 0.000000390 0.000000275 26 6 0.000001460 0.000000477 0.000000410 27 6 0.000001814 0.000000577 0.000000469 28 6 0.000001886 0.000000600 0.000000383 29 6 0.000001600 0.000000530 0.000000234 30 6 0.000001245 0.000000396 0.000000184 31 6 0.000002237 0.000000750 0.000000494 32 1 -0.000001806 -0.000000596 -0.000000920 33 1 -0.000000970 -0.000000325 -0.000000511 34 1 -0.000001049 -0.000000330 0.000000396 35 1 -0.000001468 -0.000000474 0.000000480 36 1 -0.000000084 -0.000000023 -0.000000236 37 1 0.000000844 0.000000280 0.000000423 38 1 0.000001416 0.000000464 0.000000476 39 1 0.000002041 0.000000669 0.000000578 40 1 0.000001643 0.000000540 0.000000193 41 1 0.000001011 0.000000326 0.000000093 42 1 -0.000000542 -0.000000186 -0.000000795 43 1 -0.000000392 -0.000000138 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002548 RMS 0.000000792 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 0.000000009 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= -5.91D-12 DEPred=-1.33D-11 R= 4.45D-01 Trust test= 4.45D-01 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.69448430D-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= 8.86365011D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 -0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 -0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 -0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 -0.00000 -0.00000 1.84575 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 -0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 -0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 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2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 -0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00000 0.00000 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 -0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 -0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 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0.00000 -0.00001 -0.00001 0.10032 D46 -3.03404 -0.00000 0.00000 -0.00000 -0.00000 -3.03404 D47 -1.94736 -0.00000 0.00000 -0.00001 -0.00001 -1.94737 D48 1.20147 -0.00000 0.00000 -0.00000 -0.00000 1.20146 D49 2.23810 -0.00000 0.00000 -0.00001 -0.00001 2.23809 D50 -0.89626 -0.00000 0.00000 -0.00000 -0.00000 -0.89627 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 -0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08536 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06273 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 0.00000 0.00000 0.00000 0.00000 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01650 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09279 -0.00000 0.00000 -0.00003 -0.00003 -3.09282 D80 0.04961 -0.00000 0.00000 -0.00003 -0.00003 0.04958 D81 0.05910 -0.00000 0.00000 -0.00003 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D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.265781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200642 5.357081 7.722681 2 9 0 -0.350338 7.417660 1.470765 3 9 0 2.953032 10.149578 4.813950 4 8 0 2.730527 5.925536 5.047786 5 1 0 1.785877 5.732428 4.980421 6 7 0 5.157764 6.088626 1.631122 7 7 0 4.905911 8.150345 2.525098 8 7 0 4.746083 7.199320 3.470543 9 7 0 1.883084 7.727618 8.746275 10 7 0 -0.105875 9.147195 15.942156 11 6 0 5.151224 7.434038 1.443926 12 6 0 4.894564 5.980236 2.920174 13 6 0 4.414740 7.548958 4.827987 14 6 0 2.915063 7.316998 5.135232 15 6 0 2.014599 8.094475 4.123520 16 6 0 1.193858 7.391049 3.236697 17 6 0 0.433593 8.105348 2.323397 18 6 0 0.416620 9.500910 2.307421 19 6 0 1.256343 10.198344 3.160843 20 6 0 2.045556 9.486267 4.024508 21 6 0 2.563438 7.842089 6.471010 22 6 0 2.206554 7.121616 7.593471 23 6 0 1.769029 5.504591 9.340601 24 6 0 1.643034 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069414 6.427816 12.128634 27 6 0 0.715340 6.893326 13.384766 28 6 0 0.558093 8.269108 13.595887 29 6 0 0.758906 9.171610 12.542471 30 6 0 1.112226 8.695748 11.291222 31 6 0 0.191973 8.753363 14.890237 32 1 0 5.338794 7.900889 0.486262 33 1 0 4.803963 5.067571 3.491063 34 1 0 1.168697 6.308303 3.199125 35 1 0 -0.299782 9.996153 1.651417 36 1 0 2.577588 8.920122 6.596197 37 1 0 1.618284 4.621557 9.947181 38 1 0 1.190641 5.359522 11.987072 39 1 0 0.561367 6.197748 14.202204 40 1 0 0.636783 10.236142 12.709732 41 1 0 1.268953 9.385411 10.469562 42 1 0 4.668681 8.597145 4.970089 43 1 0 4.999633 6.932022 5.514436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059741 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440845 4.571781 0.966537 0.000000 6 N 6.810787 5.668442 5.610933 4.194242 4.765952 7 N 6.491200 5.410785 3.612411 4.005749 4.648607 8 N 5.287135 5.479078 3.704565 2.858792 3.632400 9 N 2.601545 7.616908 4.740660 4.200533 4.262850 10 N 9.340491 14.576427 11.584414 11.709465 11.636108 11 C 7.241716 5.501651 4.854201 4.595994 5.169897 12 C 5.541625 5.628140 4.973867 3.035257 3.737641 13 C 4.252741 5.830450 2.983289 2.349550 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525693 3.617749 2.362372 2.463963 2.523065 16 C 5.027394 2.346010 3.632067 2.790900 2.478323 17 C 6.310919 1.347013 4.090148 4.177294 3.810406 18 C 7.048339 2.372372 3.624479 5.064292 4.818842 19 C 6.718623 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641752 4.177502 2.861061 2.989122 23 C 1.680987 8.371731 6.593052 4.419269 4.366162 24 C 2.560208 8.510921 6.059648 4.890891 4.877309 25 C 3.989391 9.733935 7.067454 6.350243 6.312804 26 C 4.673176 10.797484 8.420459 7.290404 7.217606 27 C 6.051891 11.973054 9.437655 8.631503 8.551419 28 C 6.758137 12.188880 9.294854 9.125887 9.064682 29 C 6.313447 11.264521 8.093247 8.402058 8.370618 30 C 5.006579 10.010693 6.888921 7.019506 7.004376 31 C 8.181891 13.496682 10.540608 10.550578 10.481938 32 H 8.287625 5.793874 5.429305 5.613607 6.125595 33 H 4.976714 6.014261 5.568013 2.731049 3.430607 34 H 4.736274 2.554480 4.532870 2.450178 1.971181 35 H 8.039487 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414236 9.140202 7.660981 5.190522 5.092232 38 H 4.382367 10.826045 8.803655 7.130590 7.041770 39 H 6.736332 12.822205 10.463094 9.411839 9.314356 40 H 7.149936 11.628957 8.228966 9.037174 9.019208 41 H 4.963955 9.352674 5.950296 6.595649 6.613787 42 H 4.915892 6.231132 2.319026 3.301511 4.064145 43 H 3.897581 6.723786 3.877103 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929590 6.025713 0.000000 10 N 15.552056 14.357199 13.523198 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787180 14.304057 13 C 3.592297 2.430270 1.440379 4.668424 12.104342 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484970 3.304203 2.947658 4.639153 12.053415 16 C 4.470652 3.855158 3.565074 5.562711 12.891938 17 C 5.183069 4.477090 4.553505 6.595230 13.669202 18 C 5.880434 4.693095 5.039288 6.837683 13.649326 19 C 5.869490 4.232944 4.611762 6.139571 12.896609 20 C 5.192120 3.494932 3.581879 5.041262 12.115030 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833800 4.842911 1.341949 8.896676 23 C 8.441605 7.955572 6.796510 2.303928 7.769450 24 C 8.857449 8.011280 6.991075 1.335947 6.853958 25 C 10.280558 9.321502 8.355861 2.435663 5.383672 26 C 11.270644 10.483975 9.437991 3.713745 4.829004 27 C 12.590902 11.707834 10.706650 4.855438 3.506360 28 C 13.002579 11.894536 11.009374 5.056437 2.591693 29 C 12.161919 10.889830 10.103831 4.214261 3.508034 30 C 10.792636 9.567363 8.752556 2.829886 4.828951 31 C 14.407082 13.246943 12.392110 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434183 33 H 2.151071 3.232179 2.132633 6.574544 13.992125 34 H 4.291800 4.220687 3.696657 5.770240 13.117496 35 H 6.712226 5.591919 6.049152 7.761968 14.317247 36 H 6.271096 4.752630 4.175315 2.554845 9.726227 37 H 9.156257 8.851449 7.640343 3.340646 7.706741 38 H 11.113746 10.541389 9.410489 4.073098 5.627620 39 H 13.385472 12.611205 11.562161 5.818471 3.488823 40 H 12.663995 11.238451 10.557996 4.853345 3.490832 41 H 10.203414 8.824248 8.115153 2.468837 5.647671 42 H 4.204827 2.496776 2.051474 4.772338 11.978531 43 H 3.976989 3.229433 2.076833 4.559675 11.819922 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344724 3.973136 3.596001 2.563682 1.398170 17 C 4.845634 4.977199 4.736251 3.832180 2.395859 18 C 5.237753 5.729100 5.113543 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423971 22 C 6.825364 5.510704 3.564634 2.565756 3.608859 23 C 8.804515 7.156612 5.616308 4.720524 5.829729 24 C 9.012895 7.592364 5.670565 4.786021 5.750349 25 C 10.377930 9.017949 6.991404 6.156783 7.027241 26 C 11.482014 9.981375 8.108491 7.287300 8.231220 27 C 12.749631 11.305191 9.345260 8.548281 9.428761 28 C 13.017847 11.747969 9.605645 8.834280 9.585283 29 C 12.061895 10.948842 8.689729 7.934469 8.579961 30 C 10.717959 9.578859 7.348138 6.561051 7.249259 31 C 14.392291 13.156253 10.978671 10.229295 10.939758 32 H 1.081783 3.132121 4.452899 5.275256 4.931267 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495389 3.750670 3.837865 2.795669 2.181849 35 H 6.026686 6.687194 6.189190 5.445186 3.883816 36 H 5.947936 5.246376 2.895132 2.195067 2.666981 37 H 9.627931 7.871395 6.526561 5.665854 6.792147 38 H 11.451976 9.813918 8.151132 7.331648 8.366261 39 H 13.615023 12.087519 10.224979 9.434119 10.358057 40 H 12.455936 11.492472 9.144169 8.431194 8.955901 41 H 10.017085 9.040660 6.715349 5.953410 6.518801 42 H 3.744260 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541182 4.669929 4.969505 4.268213 2.992807 22 C 4.481030 5.646663 6.066896 5.478809 4.284273 23 C 6.414608 7.601874 8.201536 7.777119 6.647636 24 C 6.526739 7.604436 7.972059 7.378915 6.293453 25 C 7.832305 8.819822 9.068325 8.414723 7.409748 26 C 8.944823 9.968002 10.311463 9.730011 8.716871 27 C 10.171530 11.131140 11.384037 10.758459 9.803431 28 C 10.415757 11.274367 11.356355 10.634832 9.762444 29 C 9.484567 10.279699 10.246065 9.450745 8.620335 30 C 8.159919 9.012824 9.046592 8.269318 7.368932 31 C 11.775596 12.585856 12.607003 11.865898 11.047035 32 H 5.000533 5.241934 5.486756 5.394265 5.087046 33 H 4.300710 5.449006 6.348565 6.246557 5.236244 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896305 2.686478 37 H 7.271920 8.465363 9.144288 8.791242 7.676329 38 H 8.983105 10.074686 10.556791 10.065825 9.009069 39 H 11.048365 12.031680 12.345756 11.764328 10.798272 40 H 9.906730 10.604600 10.430585 9.569042 8.830633 41 H 7.503163 8.288329 8.207335 7.353801 6.492458 42 H 4.066167 5.018248 5.097707 4.181060 2.926679 43 H 4.459005 5.692815 6.155334 5.497316 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805807 9.843008 10.006240 11.351957 33 H 4.647363 5.272133 6.604461 7.213972 8.658967 34 H 3.873375 4.587909 6.222868 6.566110 7.934733 35 H 6.005538 7.060643 9.142081 8.880143 9.914656 36 H 1.085371 2.089700 4.455489 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712819 2.746668 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477272 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888624 6.088781 5.900619 7.096789 43 H 2.770975 3.487066 5.207101 5.385787 6.700976 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487690 13.739103 13.958974 12.959255 11.629396 33 H 9.508142 10.859815 11.418613 10.730033 9.361360 34 H 8.930861 10.212496 10.597653 9.780827 8.437127 35 H 11.152569 12.179059 12.099131 10.973411 9.829072 36 H 6.252523 7.325336 7.314221 6.223265 4.923503 37 H 2.884886 4.218203 5.267038 5.308205 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300933 9.451916 9.560802 8.541506 7.253607 43 H 7.710283 8.960958 9.317989 8.508396 7.182891 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837316 4.164441 0.000000 34 H 11.983923 5.223569 3.852245 0.000000 35 H 13.306115 6.127092 7.329626 4.260524 0.000000 36 H 8.631921 6.781918 5.425934 4.510729 5.821335 37 H 6.598483 10.682005 7.213109 6.970187 10.069009 38 H 4.576445 12.487368 9.237072 8.839043 11.425649 39 H 2.672267 14.623665 11.576073 11.020382 13.141221 40 H 2.674152 13.303216 11.360607 10.303519 11.100499 41 H 4.593662 10.882725 8.935295 7.895436 8.977395 42 H 10.884606 4.586778 3.829323 4.541476 6.136483 43 H 10.692826 5.131888 2.758351 4.519486 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607800 2.211024 0.000000 39 H 8.326332 4.659042 2.450595 0.000000 40 H 6.547820 6.333925 4.960889 4.306018 0.000000 41 H 4.114848 4.805125 4.303109 4.959284 2.478254 42 H 2.668561 7.062696 8.474492 10.385523 8.879448 43 H 3.314974 6.034982 7.673083 9.783388 9.040131 41 42 43 41 H 0.000000 42 H 6.513350 0.000000 43 H 6.670110 1.782829 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): 0.3167416 0.0585090 0.0553886 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 2805.6459019394 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3284 332. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2839 1371. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000231 0.000000072 0.000000191 2 9 -0.000001533 -0.000000487 0.000000723 3 9 -0.000000583 -0.000000193 -0.000000470 4 8 -0.000000542 -0.000000185 -0.000000006 5 1 -0.000000533 -0.000000165 0.000000275 6 7 -0.000001566 -0.000000498 -0.000000693 7 7 -0.000001150 -0.000000403 -0.000000819 8 7 -0.000001071 -0.000000337 -0.000000699 9 7 0.000000517 0.000000140 0.000000082 10 7 0.000002542 0.000000833 0.000000507 11 6 -0.000001541 -0.000000482 -0.000000852 12 6 -0.000001001 -0.000000392 -0.000000592 13 6 -0.000000577 -0.000000195 -0.000000619 14 6 -0.000000529 -0.000000184 -0.000000159 15 6 -0.000000774 -0.000000212 -0.000000019 16 6 -0.000001050 -0.000000329 0.000000269 17 6 -0.000001297 -0.000000445 0.000000451 18 6 -0.000001305 -0.000000451 0.000000281 19 6 -0.000001004 -0.000000273 0.000000049 20 6 -0.000000817 -0.000000288 -0.000000104 21 6 -0.000000132 -0.000000051 -0.000000088 22 6 0.000000212 0.000000110 -0.000000032 23 6 0.000000657 0.000000224 0.000000328 24 6 0.000000787 0.000000273 0.000000193 25 6 0.000001177 0.000000360 0.000000289 26 6 0.000001469 0.000000486 0.000000418 27 6 0.000001834 0.000000589 0.000000457 28 6 0.000001881 0.000000632 0.000000380 29 6 0.000001578 0.000000511 0.000000251 30 6 0.000001221 0.000000412 0.000000211 31 6 0.000002259 0.000000726 0.000000427 32 1 -0.000001808 -0.000000592 -0.000000926 33 1 -0.000000969 -0.000000311 -0.000000521 34 1 -0.000001044 -0.000000339 0.000000393 35 1 -0.000001477 -0.000000461 0.000000462 36 1 -0.000000083 -0.000000045 -0.000000245 37 1 0.000000844 0.000000284 0.000000427 38 1 0.000001433 0.000000468 0.000000474 39 1 0.000002052 0.000000669 0.000000582 40 1 0.000001635 0.000000527 0.000000188 41 1 0.000001001 0.000000327 0.000000085 42 1 -0.000000544 -0.000000188 -0.000000796 43 1 -0.000000400 -0.000000136 -0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002542 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000016 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= -5.91D-12 DEPred=-2.27D-12 R= 2.61D+00 Trust test= 2.61D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-5.46363587D-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= 8.86365014D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 -0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 0.00000 0.00000 -0.00000 -0.00000 -2.86443 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 -0.00000 -0.00000 3.10572 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 -0.00000 -0.00000 -1.31345 D24 2.85453 -0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16569 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04184 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00000 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0.00006 0.00006 0.05912 D82 -3.08172 0.00000 0.00000 0.00005 0.00005 -3.08167 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.124366D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200619 5.357082 7.722677 2 9 0 -0.350317 7.417685 1.470733 3 9 0 2.953036 10.149579 4.813955 4 8 0 2.730501 5.925538 5.047783 5 1 0 1.785849 5.732437 4.980415 6 7 0 5.157763 6.088611 1.631135 7 7 0 4.905918 8.150332 2.525110 8 7 0 4.746079 7.199307 3.470553 9 7 0 1.883073 7.727620 8.746274 10 7 0 -0.105853 9.147186 15.942168 11 6 0 5.151232 7.434024 1.443939 12 6 0 4.894556 5.980222 2.920185 13 6 0 4.414729 7.548947 4.827995 14 6 0 2.915047 7.316999 5.135230 15 6 0 2.014597 8.094482 4.123512 16 6 0 1.193861 7.391063 3.236680 17 6 0 0.433609 8.105368 2.323374 18 6 0 0.416646 9.500929 2.307399 19 6 0 1.256364 10.198358 3.160831 20 6 0 2.045563 9.486275 4.024503 21 6 0 2.563422 7.842090 6.471008 22 6 0 2.206537 7.121618 7.593469 23 6 0 1.769014 5.504593 9.340600 24 6 0 1.643026 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068316 26 6 0 1.069478 6.427818 12.128651 27 6 0 0.715410 6.893327 13.384786 28 6 0 0.558104 8.269104 13.595894 29 6 0 0.758852 9.171603 12.542464 30 6 0 1.112167 8.695744 11.291212 31 6 0 0.191991 8.753356 14.890247 32 1 0 5.338811 7.900874 0.486275 33 1 0 4.803945 5.067558 3.491073 34 1 0 1.168696 6.308317 3.199106 35 1 0 -0.299745 9.996178 1.651387 36 1 0 2.577574 8.920124 6.596196 37 1 0 1.618264 4.621559 9.947179 38 1 0 1.190755 5.359529 11.987099 39 1 0 0.561488 6.197750 14.202235 40 1 0 0.636683 10.236132 12.709716 41 1 0 1.268845 9.385405 10.469542 42 1 0 4.668677 8.597132 4.970100 43 1 0 4.999613 6.932005 5.514447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059757 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440849 4.571780 0.966537 0.000000 6 N 6.810779 5.668431 5.610938 4.194243 4.765956 7 N 6.491193 5.410775 3.612417 4.005749 4.648609 8 N 5.287127 5.479071 3.704570 2.858792 3.632402 9 N 2.601545 7.616928 4.740658 4.200533 4.262851 10 N 9.340489 14.576467 11.584417 11.709464 11.636111 11 C 7.241709 5.501639 4.854206 4.595994 5.169900 12 C 5.541618 5.628135 4.973872 3.035259 3.737646 13 C 4.252733 5.830446 2.983292 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525700 3.617749 2.362372 2.463963 2.523067 16 C 5.027406 2.346010 3.632067 2.790900 2.478327 17 C 6.310933 1.347013 4.090148 4.177293 3.810410 18 C 7.048352 2.372372 3.624479 5.064292 4.818845 19 C 6.718632 3.629048 2.369366 4.898025 4.851359 20 C 5.545338 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802822 2.867425 2.393043 2.697614 22 C 1.769270 6.641766 4.177500 2.861060 2.989122 23 C 1.680987 8.371756 6.593051 4.419268 4.366166 24 C 2.560208 8.510947 6.059647 4.890891 4.877312 25 C 3.989390 9.733966 7.067453 6.350242 6.312807 26 C 4.673175 10.797541 8.420456 7.290403 7.217619 27 C 6.051890 11.973111 9.437653 8.631502 8.551430 28 C 6.758136 12.188916 9.294855 9.125887 9.064685 29 C 6.313446 11.264534 8.093252 8.402058 8.370613 30 C 5.006579 10.010700 6.888926 7.019505 7.004369 31 C 8.181890 13.496721 10.540610 10.550577 10.481941 32 H 8.287619 5.793859 5.429311 5.613607 6.125597 33 H 4.976706 6.014258 5.568018 2.731052 3.430613 34 H 4.736287 2.554481 4.532870 2.450176 1.971187 35 H 8.039502 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090996 2.197479 3.374687 3.660453 37 H 2.414237 9.140228 7.660980 5.190522 5.092237 38 H 4.382365 10.826119 8.803647 7.130588 7.041790 39 H 6.736330 12.822277 10.463090 9.411839 9.314372 40 H 7.149935 11.628953 8.228974 9.037173 9.019198 41 H 4.963955 9.352656 5.950304 6.595649 6.613771 42 H 4.915884 6.231129 2.319030 3.301511 4.064145 43 H 3.897566 6.723783 3.877106 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002197 6.929587 6.025708 0.000000 10 N 15.552048 14.357194 13.523190 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516782 12 C 1.320104 2.205808 1.345778 6.787175 14.304048 13 C 3.592297 2.430270 1.440379 4.668417 12.104333 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484969 3.304201 2.947657 4.639162 12.053429 16 C 4.470645 3.855151 3.565069 5.562726 12.891961 17 C 5.183062 4.477082 4.553500 6.595248 13.669235 18 C 5.880429 4.693089 5.039284 6.837701 13.649362 19 C 5.869489 4.232942 4.611761 6.139584 12.896635 20 C 5.192121 3.494933 3.581881 5.041269 12.115045 21 C 5.764518 4.599175 3.765620 2.377565 9.926288 22 C 6.732479 5.833796 4.842907 1.341949 8.896676 23 C 8.441596 7.955564 6.796501 2.303928 7.769448 24 C 8.857442 8.011273 6.991067 1.335947 6.853958 25 C 10.280550 9.321496 8.355853 2.435663 5.383671 26 C 11.270625 10.483956 9.437969 3.713744 4.829004 27 C 12.590885 11.707817 10.706630 4.855437 3.506360 28 C 13.002572 11.894531 11.009366 5.056437 2.591693 29 C 12.161922 10.889836 10.103836 4.214263 3.508034 30 C 10.792640 9.567370 8.752562 2.829888 4.828951 31 C 14.407075 13.246938 12.392102 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955430 16.434180 33 H 2.151071 3.232179 2.132633 6.574539 13.992114 34 H 4.291789 4.220678 3.696649 5.770255 13.117519 35 H 6.712219 5.591911 6.049148 7.761989 14.317290 36 H 6.271098 4.752632 4.175316 2.554846 9.726230 37 H 9.156248 8.851442 7.640334 3.340646 7.706736 38 H 11.113716 10.541359 9.410455 4.073095 5.627621 39 H 13.385448 12.611182 11.562133 5.818470 3.488823 40 H 12.664006 11.238467 10.558010 4.853348 3.490832 41 H 10.203429 8.824268 8.115172 2.468841 5.647671 42 H 4.204827 2.496776 2.051474 4.772331 11.978522 43 H 3.976989 3.229433 2.076833 4.559663 11.819906 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769914 2.560183 1.561687 0.000000 16 C 4.344715 3.973133 3.595998 2.563681 1.398169 17 C 4.845624 4.977195 4.736248 3.832179 2.395859 18 C 5.237745 5.729098 5.113542 4.359839 2.798180 19 C 5.075358 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650665 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825361 5.510700 3.564628 2.565755 3.608866 23 C 8.804507 7.156602 5.616297 4.720523 5.829738 24 C 9.012889 7.592356 5.670554 4.786020 5.750359 25 C 10.377923 9.017940 6.991394 6.156783 7.027252 26 C 11.481996 9.981353 8.108465 7.287298 8.231238 27 C 12.749615 11.305171 9.345238 8.548279 9.428779 28 C 13.017841 11.747960 9.605635 8.834281 9.585296 29 C 12.061900 10.948845 8.689734 7.934472 8.579968 30 C 10.717965 9.578863 7.348145 6.561054 7.249264 31 C 14.392286 13.156244 10.978662 10.229296 10.939771 32 H 1.081783 3.132121 4.452899 5.275256 4.931264 33 H 3.148258 1.080315 2.845372 3.366181 4.164458 34 H 4.495378 3.750663 3.837861 2.795668 2.181849 35 H 6.026676 6.687190 6.189188 5.445186 3.883816 36 H 5.947937 5.246378 2.895133 2.195067 2.666982 37 H 9.627924 7.871385 6.526551 5.665853 6.792156 38 H 11.451948 9.813884 8.151093 7.331642 8.366283 39 H 13.615001 12.087491 10.224948 9.434115 10.358078 40 H 12.455950 11.492483 9.144185 8.431199 8.955904 41 H 10.017101 9.040677 6.715371 5.953416 6.518798 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541186 4.669934 4.969510 4.268216 2.992809 22 C 4.481041 5.646676 6.066908 5.478817 4.284278 23 C 6.414625 7.601894 8.201556 7.777132 6.647643 24 C 6.526757 7.604458 7.972081 7.378930 6.293462 25 C 7.832325 8.819848 9.068351 8.414742 7.409759 26 C 8.944857 9.968048 10.311508 9.730041 8.716887 27 C 10.171564 11.131186 11.384083 10.758491 9.803448 28 C 10.415780 11.274397 11.356387 10.634855 9.762457 29 C 9.484576 10.279711 10.246078 9.450756 8.620342 30 C 8.159924 9.012831 9.046600 8.269326 7.368937 31 C 11.775619 12.585888 12.607037 11.865923 11.047049 32 H 5.000524 5.241922 5.486746 5.394261 5.087046 33 H 4.300710 5.449005 6.348564 6.246559 5.236247 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849476 4.837429 3.896307 2.686478 37 H 7.271937 8.465385 9.144309 8.791256 7.676336 38 H 8.983149 10.074745 10.556847 10.065862 9.009088 39 H 11.048407 12.031738 12.345813 11.764367 10.798292 40 H 9.906729 10.604598 10.430587 9.569046 8.830637 41 H 7.503154 8.288315 8.207324 7.353795 6.492456 42 H 4.066165 5.018246 5.097705 4.181060 2.926680 43 H 4.459003 5.692813 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471990 5.548944 4.971853 3.755162 2.420694 30 C 5.105804 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743638 6.621182 5.691925 4.221625 32 H 6.597216 7.805805 9.843001 10.006235 11.351952 33 H 4.647363 5.272130 6.604450 7.213963 8.658957 34 H 3.873379 4.587919 6.222885 6.566128 7.934753 35 H 6.005544 7.060657 9.142105 8.880169 9.914688 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943585 38 H 6.202788 4.841565 2.712818 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954512 6.191980 5.917819 4.623419 3.405013 41 H 4.477278 3.778331 4.072515 2.667565 2.149516 42 H 2.693495 3.888617 6.088770 5.900608 7.096778 43 H 2.770972 3.487056 5.207083 5.385770 6.700958 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487674 13.739089 13.958970 12.959261 11.629402 33 H 9.508118 10.859793 11.418602 10.730034 9.361364 34 H 8.930896 10.212531 10.597675 9.780834 8.437132 35 H 11.152624 12.179116 12.099171 10.973427 9.829082 36 H 6.252520 7.325334 7.314223 6.223271 4.923510 37 H 2.884885 4.218200 5.267033 5.308200 4.319900 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300905 9.451890 9.560792 8.541513 7.253617 43 H 7.710243 8.960922 9.317972 8.508400 7.182897 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837305 4.164441 0.000000 34 H 11.983945 5.223557 3.852242 0.000000 35 H 13.306157 6.127079 7.329625 4.260525 0.000000 36 H 8.631924 6.781919 5.425936 4.510731 5.821339 37 H 6.598478 10.681998 7.213098 6.970205 10.069034 38 H 4.576446 12.487343 9.237036 8.839090 11.425718 39 H 2.672267 14.623645 11.576043 11.020426 13.141292 40 H 2.674152 13.303230 11.360616 10.303518 11.100501 41 H 4.593662 10.882741 8.935310 7.895425 8.977381 42 H 10.884597 4.586778 3.829323 4.541472 6.136482 43 H 10.692809 5.131888 2.758350 4.519482 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607794 2.211026 0.000000 39 H 8.326329 4.659040 2.450596 0.000000 40 H 6.547829 6.333919 4.960889 4.306018 0.000000 41 H 4.114859 4.805120 4.303109 4.959284 2.478255 42 H 2.668562 7.062685 8.474449 10.385488 8.879468 43 H 3.314976 6.034964 7.673024 9.783340 9.040149 41 42 43 41 H 0.000000 42 H 6.513378 0.000000 43 H 6.670139 1.782829 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): 0.3167422 0.0585090 0.0553885 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 2805.6456400746 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3210. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1272 292. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3210. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2148 393. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000207 0.000000069 0.000000177 2 9 -0.000001522 -0.000000481 0.000000724 3 9 -0.000000602 -0.000000211 -0.000000449 4 8 -0.000000509 -0.000000160 -0.000000016 5 1 -0.000000567 -0.000000181 0.000000277 6 7 -0.000001355 -0.000000494 -0.000000706 7 7 -0.000001373 -0.000000397 -0.000000839 8 7 -0.000000790 -0.000000309 -0.000000680 9 7 0.000000516 0.000000204 0.000000044 10 7 0.000002552 0.000000828 0.000000491 11 6 -0.000001536 -0.000000538 -0.000000777 12 6 -0.000001349 -0.000000352 -0.000000682 13 6 -0.000000594 -0.000000193 -0.000000638 14 6 -0.000000462 -0.000000153 -0.000000204 15 6 -0.000000799 -0.000000276 0.000000008 16 6 -0.000001014 -0.000000328 0.000000318 17 6 -0.000001283 -0.000000377 0.000000422 18 6 -0.000001267 -0.000000363 0.000000370 19 6 -0.000001088 -0.000000445 -0.000000006 20 6 -0.000000764 -0.000000213 -0.000000186 21 6 -0.000000110 -0.000000027 -0.000000203 22 6 0.000000164 0.000000010 0.000000109 23 6 0.000000707 0.000000225 0.000000274 24 6 0.000000797 0.000000239 0.000000253 25 6 0.000001153 0.000000409 0.000000255 26 6 0.000001459 0.000000470 0.000000406 27 6 0.000001802 0.000000615 0.000000493 28 6 0.000001887 0.000000596 0.000000401 29 6 0.000001601 0.000000517 0.000000264 30 6 0.000001252 0.000000386 0.000000180 31 6 0.000002238 0.000000731 0.000000451 32 1 -0.000001801 -0.000000599 -0.000000915 33 1 -0.000000973 -0.000000329 -0.000000503 34 1 -0.000001053 -0.000000333 0.000000402 35 1 -0.000001466 -0.000000480 0.000000484 36 1 -0.000000084 -0.000000012 -0.000000227 37 1 0.000000843 0.000000267 0.000000417 38 1 0.000001406 0.000000464 0.000000483 39 1 0.000002042 0.000000669 0.000000572 40 1 0.000001645 0.000000536 0.000000188 41 1 0.000001014 0.000000329 0.000000088 42 1 -0.000000538 -0.000000178 -0.000000799 43 1 -0.000000388 -0.000000137 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002552 RMS 0.000000793 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 0.000000021 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= 3.77D-11 DEPred=-6.12D-12 R=-6.16D+00 Trust test=-6.16D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-8.75430672D-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= 8.86365008D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 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2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10572 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31345 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00001 0.00001 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17956 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10032 -0.00000 0.00000 -0.00001 -0.00001 0.10032 D46 -3.03403 -0.00000 0.00000 -0.00001 -0.00001 -3.03404 D47 -1.94736 -0.00000 0.00000 -0.00001 -0.00001 -1.94737 D48 1.20147 -0.00000 0.00000 -0.00001 -0.00001 1.20146 D49 2.23810 -0.00000 0.00000 -0.00001 -0.00001 2.23809 D50 -0.89626 -0.00000 0.00000 -0.00001 -0.00001 -0.89627 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 -0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09277 -0.00000 0.00000 -0.00006 -0.00006 -3.09282 D80 0.04963 -0.00000 0.00000 -0.00005 -0.00005 0.04958 D81 0.05912 -0.00000 0.00000 -0.00006 -0.00006 0.05906 D82 -3.08167 -0.00000 0.00000 -0.00006 -0.00006 -3.08173 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13515 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-7.014819D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200644 5.357081 7.722681 2 9 0 -0.350339 7.417659 1.470767 3 9 0 2.953032 10.149578 4.813950 4 8 0 2.730528 5.925537 5.047786 5 1 0 1.785878 5.732428 4.980421 6 7 0 5.157764 6.088626 1.631122 7 7 0 4.905910 8.150345 2.525097 8 7 0 4.746084 7.199320 3.470542 9 7 0 1.883084 7.727618 8.746275 10 7 0 -0.105876 9.147195 15.942156 11 6 0 5.151224 7.434038 1.443926 12 6 0 4.894564 5.980236 2.920173 13 6 0 4.414741 7.548959 4.827986 14 6 0 2.915063 7.316998 5.135232 15 6 0 2.014599 8.094474 4.123520 16 6 0 1.193857 7.391049 3.236698 17 6 0 0.433592 8.105347 2.323398 18 6 0 0.416619 9.500909 2.307423 19 6 0 1.256342 10.198343 3.160844 20 6 0 2.045555 9.486267 4.024508 21 6 0 2.563439 7.842089 6.471010 22 6 0 2.206555 7.121616 7.593472 23 6 0 1.769030 5.504591 9.340601 24 6 0 1.643035 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069411 6.427816 12.128634 27 6 0 0.715336 6.893326 13.384765 28 6 0 0.558093 8.269108 13.595886 29 6 0 0.758908 9.171610 12.542471 30 6 0 1.112229 8.695748 11.291222 31 6 0 0.191972 8.753363 14.890236 32 1 0 5.338794 7.900889 0.486261 33 1 0 4.803962 5.067571 3.491063 34 1 0 1.168697 6.308302 3.199126 35 1 0 -0.299784 9.996152 1.651419 36 1 0 2.577589 8.920123 6.596197 37 1 0 1.618285 4.621556 9.947181 38 1 0 1.190635 5.359522 11.987071 39 1 0 0.561361 6.197747 14.202202 40 1 0 0.636787 10.236143 12.709733 41 1 0 1.268958 9.385412 10.469563 42 1 0 4.668682 8.597146 4.970088 43 1 0 4.999634 6.932023 5.514435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059740 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440844 4.571781 0.966537 0.000000 6 N 6.810786 5.668443 5.610933 4.194242 4.765952 7 N 6.491200 5.410785 3.612411 4.005749 4.648606 8 N 5.287135 5.479078 3.704565 2.858791 3.632399 9 N 2.601545 7.616907 4.740660 4.200533 4.262850 10 N 9.340491 14.576425 11.584414 11.709465 11.636108 11 C 7.241716 5.501652 4.854201 4.595993 5.169896 12 C 5.541625 5.628140 4.973867 3.035256 3.737640 13 C 4.252742 5.830450 2.983289 2.349549 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525693 3.617749 2.362372 2.463963 2.523065 16 C 5.027394 2.346010 3.632066 2.790900 2.478322 17 C 6.310919 1.347013 4.090148 4.177294 3.810406 18 C 7.048339 2.372372 3.624478 5.064292 4.818842 19 C 6.718623 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641751 4.177502 2.861061 2.989121 23 C 1.680987 8.371729 6.593053 4.419269 4.366162 24 C 2.560208 8.510919 6.059649 4.890891 4.877309 25 C 3.989391 9.733933 7.067454 6.350243 6.312804 26 C 4.673177 10.797481 8.420460 7.290404 7.217606 27 C 6.051891 11.973051 9.437655 8.631503 8.551418 28 C 6.758138 12.188878 9.294854 9.125887 9.064681 29 C 6.313447 11.264520 8.093247 8.402058 8.370618 30 C 5.006579 10.010692 6.888921 7.019505 7.004376 31 C 8.181891 13.496680 10.540608 10.550578 10.481938 32 H 8.287625 5.793876 5.429306 5.613607 6.125595 33 H 4.976713 6.014260 5.568013 2.731048 3.430606 34 H 4.736273 2.554480 4.532870 2.450178 1.971181 35 H 8.039486 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414236 9.140201 7.660981 5.190522 5.092232 38 H 4.382367 10.826042 8.803655 7.130590 7.041769 39 H 6.736332 12.822201 10.463094 9.411839 9.314356 40 H 7.149936 11.628957 8.228965 9.037173 9.019209 41 H 4.963955 9.352674 5.950295 6.595649 6.613787 42 H 4.915893 6.231132 2.319025 3.301511 4.064145 43 H 3.897582 6.723787 3.877102 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929590 6.025713 0.000000 10 N 15.552056 14.357199 13.523198 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787180 14.304057 13 C 3.592297 2.430270 1.440379 4.668424 12.104342 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484971 3.304203 2.947658 4.639153 12.053414 16 C 4.470653 3.855158 3.565074 5.562710 12.891936 17 C 5.183070 4.477090 4.553505 6.595229 13.669200 18 C 5.880435 4.693095 5.039288 6.837682 13.649324 19 C 5.869491 4.232944 4.611762 6.139570 12.896607 20 C 5.192120 3.494932 3.581879 5.041262 12.115030 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833800 4.842912 1.341949 8.896675 23 C 8.441604 7.955572 6.796510 2.303928 7.769451 24 C 8.857449 8.011280 6.991075 1.335947 6.853958 25 C 10.280558 9.321503 8.355862 2.435663 5.383672 26 C 11.270644 10.483976 9.437992 3.713745 4.829004 27 C 12.590903 11.707835 10.706651 4.855438 3.506360 28 C 13.002579 11.894536 11.009374 5.056436 2.591693 29 C 12.161919 10.889830 10.103831 4.214261 3.508034 30 C 10.792635 9.567363 8.752556 2.829886 4.828951 31 C 14.407082 13.246943 12.392110 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574544 13.992125 34 H 4.291800 4.220687 3.696657 5.770239 13.117494 35 H 6.712228 5.591920 6.049153 7.761967 14.317244 36 H 6.271096 4.752630 4.175315 2.554845 9.726226 37 H 9.156257 8.851450 7.640343 3.340646 7.706741 38 H 11.113747 10.541390 9.410491 4.073098 5.627620 39 H 13.385473 12.611207 11.562162 5.818471 3.488823 40 H 12.663994 11.238451 10.557995 4.853345 3.490832 41 H 10.203413 8.824248 8.115152 2.468836 5.647671 42 H 4.204827 2.496775 2.051474 4.772339 11.978532 43 H 3.976989 3.229433 2.076833 4.559675 11.819923 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344724 3.973136 3.596001 2.563682 1.398170 17 C 4.845635 4.977199 4.736251 3.832180 2.395859 18 C 5.237754 5.729100 5.113543 4.359839 2.798179 19 C 5.075361 5.575572 4.446806 3.866745 2.434741 20 C 4.529484 4.650662 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423970 22 C 6.825364 5.510704 3.564634 2.565756 3.608859 23 C 8.804515 7.156612 5.616308 4.720524 5.829729 24 C 9.012895 7.592364 5.670565 4.786021 5.750349 25 C 10.377930 9.017949 6.991405 6.156783 7.027240 26 C 11.482015 9.981376 8.108492 7.287300 8.231220 27 C 12.749632 11.305192 9.345262 8.548281 9.428760 28 C 13.017847 11.747969 9.605645 8.834280 9.585282 29 C 12.061895 10.948842 8.689729 7.934468 8.579961 30 C 10.717959 9.578858 7.348138 6.561050 7.249259 31 C 14.392292 13.156253 10.978672 10.229295 10.939757 32 H 1.081783 3.132121 4.452899 5.275256 4.931268 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495390 3.750669 3.837865 2.795669 2.181849 35 H 6.026687 6.687194 6.189190 5.445186 3.883816 36 H 5.947936 5.246376 2.895132 2.195067 2.666981 37 H 9.627931 7.871394 6.526561 5.665854 6.792146 38 H 11.451977 9.813919 8.151134 7.331648 8.366260 39 H 13.615024 12.087520 10.224981 9.434119 10.358056 40 H 12.455936 11.492471 9.144169 8.431193 8.955901 41 H 10.017084 9.040659 6.715348 5.953410 6.518801 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541181 4.669929 4.969505 4.268212 2.992807 22 C 4.481030 5.646662 6.066895 5.478808 4.284273 23 C 6.414607 7.601873 8.201535 7.777118 6.647636 24 C 6.526739 7.604435 7.972058 7.378914 6.293453 25 C 7.832304 8.819821 9.068324 8.414722 7.409748 26 C 8.944821 9.968000 10.311461 9.730009 8.716870 27 C 10.171528 11.131137 11.384035 10.758457 9.803430 28 C 10.415756 11.274365 11.356353 10.634830 9.762443 29 C 9.484566 10.279698 10.246064 9.450744 8.620334 30 C 8.159918 9.012823 9.046591 8.269318 7.368931 31 C 11.775595 12.585854 12.607001 11.865896 11.047034 32 H 5.000534 5.241935 5.486757 5.394266 5.087047 33 H 4.300710 5.449005 6.348564 6.246557 5.236244 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896305 2.686478 37 H 7.271919 8.465362 9.144287 8.791242 7.676329 38 H 8.983103 10.074683 10.556788 10.065823 9.009068 39 H 11.048362 12.031677 12.345753 11.764326 10.798271 40 H 9.906729 10.604599 10.430585 9.569042 8.830632 41 H 7.503164 8.288329 8.207336 7.353802 6.492458 42 H 4.066167 5.018248 5.097706 4.181059 2.926679 43 H 4.459005 5.692815 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403876 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971856 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805808 9.843008 10.006241 11.351958 33 H 4.647362 5.272133 6.604461 7.213972 8.658967 34 H 3.873374 4.587908 6.222867 6.566109 7.934732 35 H 6.005538 7.060642 9.142080 8.880142 9.914654 36 H 1.085371 2.089700 4.455489 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712819 2.746668 2.167436 39 H 8.153743 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477271 3.778327 4.072517 2.667565 2.149516 42 H 2.693496 3.888624 6.088782 5.900620 7.096790 43 H 2.770975 3.487066 5.207102 5.385788 6.700976 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487691 13.739104 13.958975 12.959255 11.629396 33 H 9.508142 10.859816 11.418612 10.730032 9.361359 34 H 8.930859 10.212494 10.597652 9.780826 8.437127 35 H 11.152566 12.179056 12.099129 10.973409 9.829071 36 H 6.252523 7.325336 7.314221 6.223264 4.923503 37 H 2.884887 4.218204 5.267039 5.308206 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300935 9.451917 9.560803 8.541506 7.253607 43 H 7.710285 8.960960 9.317990 8.508396 7.182890 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837315 4.164441 0.000000 34 H 11.983921 5.223570 3.852245 0.000000 35 H 13.306112 6.127094 7.329626 4.260524 0.000000 36 H 8.631921 6.781918 5.425933 4.510729 5.821335 37 H 6.598484 10.682005 7.213108 6.970185 10.069008 38 H 4.576445 12.487370 9.237073 8.839041 11.425645 39 H 2.672267 14.623666 11.576074 11.020380 13.141218 40 H 2.674152 13.303216 11.360606 10.303519 11.100498 41 H 4.593662 10.882725 8.935293 7.895436 8.977395 42 H 10.884607 4.586778 3.829323 4.541476 6.136483 43 H 10.692826 5.131887 2.758352 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607801 2.211024 0.000000 39 H 8.326333 4.659042 2.450595 0.000000 40 H 6.547819 6.333925 4.960889 4.306018 0.000000 41 H 4.114847 4.805125 4.303109 4.959284 2.478254 42 H 2.668561 7.062697 8.474495 10.385526 8.879448 43 H 3.314974 6.034982 7.673086 9.783391 9.040130 41 42 43 41 H 0.000000 42 H 6.513349 0.000000 43 H 6.670109 1.782829 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): 0.3167415 0.0585091 0.0553886 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 2805.6459275248 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000053 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2506 1725. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000236 0.000000078 0.000000211 2 9 -0.000001541 -0.000000493 0.000000723 3 9 -0.000000563 -0.000000179 -0.000000465 4 8 -0.000000556 -0.000000184 0.000000001 5 1 -0.000000527 -0.000000167 0.000000273 6 7 -0.000001640 -0.000000488 -0.000000707 7 7 -0.000001074 -0.000000419 -0.000000808 8 7 -0.000001167 -0.000000340 -0.000000696 9 7 0.000000521 0.000000129 0.000000088 10 7 0.000002538 0.000000833 0.000000509 11 6 -0.000001538 -0.000000475 -0.000000882 12 6 -0.000000881 -0.000000392 -0.000000559 13 6 -0.000000576 -0.000000200 -0.000000615 14 6 -0.000000543 -0.000000181 -0.000000164 15 6 -0.000000765 -0.000000220 -0.000000022 16 6 -0.000001054 -0.000000334 0.000000262 17 6 -0.000001294 -0.000000449 0.000000456 18 6 -0.000001311 -0.000000468 0.000000259 19 6 -0.000000996 -0.000000223 0.000000048 20 6 -0.000000847 -0.000000312 -0.000000084 21 6 -0.000000135 -0.000000056 -0.000000056 22 6 0.000000223 0.000000123 -0.000000058 23 6 0.000000642 0.000000221 0.000000330 24 6 0.000000775 0.000000277 0.000000172 25 6 0.000001190 0.000000348 0.000000299 26 6 0.000001473 0.000000487 0.000000421 27 6 0.000001838 0.000000575 0.000000449 28 6 0.000001877 0.000000639 0.000000384 29 6 0.000001573 0.000000514 0.000000242 30 6 0.000001215 0.000000424 0.000000212 31 6 0.000002265 0.000000729 0.000000429 32 1 -0.000001811 -0.000000591 -0.000000929 33 1 -0.000000967 -0.000000308 -0.000000524 34 1 -0.000001043 -0.000000336 0.000000391 35 1 -0.000001477 -0.000000460 0.000000462 36 1 -0.000000084 -0.000000050 -0.000000250 37 1 0.000000848 0.000000289 0.000000432 38 1 0.000001438 0.000000465 0.000000469 39 1 0.000002054 0.000000668 0.000000581 40 1 0.000001634 0.000000528 0.000000186 41 1 0.000000999 0.000000324 0.000000088 42 1 -0.000000546 -0.000000192 -0.000000794 43 1 -0.000000403 -0.000000135 -0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002538 RMS 0.000000794 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 0.000000025 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= -1.91D-11 DEPred=-7.01D-12 R= 2.72D+00 Trust test= 2.72D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.29672305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365015D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00001 -0.00001 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00001 -0.00001 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 -0.00000 -0.00000 3.10572 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 -0.00000 -0.00000 -1.31345 D24 2.85453 -0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00001 0.00001 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00001 -0.00001 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00001 -0.00001 2.00500 D42 -1.08076 0.00000 0.00000 -0.00001 -0.00001 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00001 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0.00008 0.00008 0.05914 D82 -3.08173 0.00000 0.00000 0.00007 0.00007 -3.08165 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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=-1.207507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200612 5.357083 7.722676 2 9 0 -0.350310 7.417694 1.470722 3 9 0 2.953037 10.149580 4.813957 4 8 0 2.730493 5.925539 5.047782 5 1 0 1.785840 5.732441 4.980414 6 7 0 5.157762 6.088606 1.631139 7 7 0 4.905921 8.150327 2.525114 8 7 0 4.746077 7.199302 3.470556 9 7 0 1.883069 7.727621 8.746274 10 7 0 -0.105845 9.147184 15.942172 11 6 0 5.151235 7.434018 1.443943 12 6 0 4.894553 5.980217 2.920189 13 6 0 4.414725 7.548943 4.827998 14 6 0 2.915042 7.316999 5.135230 15 6 0 2.014597 8.094485 4.123509 16 6 0 1.193862 7.391068 3.236674 17 6 0 0.433615 8.105375 2.323366 18 6 0 0.416654 9.500936 2.307392 19 6 0 1.256371 10.198362 3.160826 20 6 0 2.045566 9.486278 4.024501 21 6 0 2.563416 7.842091 6.471007 22 6 0 2.206531 7.121619 7.593469 23 6 0 1.769009 5.504593 9.340599 24 6 0 1.643023 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068317 26 6 0 1.069500 6.427819 12.128657 27 6 0 0.715433 6.893327 13.384793 28 6 0 0.558108 8.269102 13.595897 29 6 0 0.758834 9.171601 12.542462 30 6 0 1.112147 8.695742 11.291209 31 6 0 0.191996 8.753354 14.890250 32 1 0 5.338816 7.900868 0.486280 33 1 0 4.803939 5.067553 3.491077 34 1 0 1.168695 6.308322 3.199099 35 1 0 -0.299733 9.996186 1.651378 36 1 0 2.577570 8.920124 6.596195 37 1 0 1.618257 4.621560 9.947179 38 1 0 1.190794 5.359532 11.987108 39 1 0 0.561529 6.197751 14.202246 40 1 0 0.636649 10.236128 12.709710 41 1 0 1.268808 9.385402 10.469535 42 1 0 4.668676 8.597128 4.970103 43 1 0 4.999606 6.932000 5.514451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059763 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798737 4.440851 4.571780 0.966537 0.000000 6 N 6.810777 5.668427 5.610940 4.194243 4.765957 7 N 6.491191 5.410772 3.612419 4.005749 4.648610 8 N 5.287125 5.479068 3.704572 2.858792 3.632403 9 N 2.601546 7.616935 4.740658 4.200532 4.262852 10 N 9.340489 14.576480 11.584418 11.709464 11.636112 11 C 7.241707 5.501635 4.854208 4.595993 5.169900 12 C 5.541615 5.628133 4.973874 3.035259 3.737648 13 C 4.252730 5.830445 2.983293 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525702 3.617749 2.362372 2.463963 2.523067 16 C 5.027410 2.346010 3.632067 2.790899 2.478328 17 C 6.310938 1.347013 4.090148 4.177293 3.810411 18 C 7.048357 2.372372 3.624479 5.064292 4.818846 19 C 6.718634 3.629048 2.369366 4.898025 4.851360 20 C 5.545339 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802824 2.867425 2.393043 2.697613 22 C 1.769270 6.641771 4.177500 2.861060 2.989122 23 C 1.680986 8.371764 6.593050 4.419267 4.366167 24 C 2.560208 8.510955 6.059646 4.890890 4.877313 25 C 3.989390 9.733976 7.067453 6.350242 6.312808 26 C 4.673175 10.797560 8.420455 7.290403 7.217623 27 C 6.051889 11.973130 9.437652 8.631502 8.551433 28 C 6.758136 12.188928 9.294856 9.125887 9.064686 29 C 6.313446 11.264537 8.093254 8.402058 8.370611 30 C 5.006579 10.010702 6.888927 7.019505 7.004367 31 C 8.181889 13.496733 10.540611 10.550577 10.481942 32 H 8.287617 5.793854 5.429313 5.613606 6.125598 33 H 4.976703 6.014257 5.568020 2.731053 3.430615 34 H 4.736291 2.554481 4.532870 2.450176 1.971189 35 H 8.039507 2.585308 4.539378 6.106390 5.797554 36 H 3.755838 6.090998 2.197478 3.374687 3.660453 37 H 2.414238 9.140237 7.660980 5.190522 5.092239 38 H 4.382364 10.826144 8.803645 7.130588 7.041797 39 H 6.736330 12.822301 10.463089 9.411839 9.314378 40 H 7.149935 11.628952 8.228977 9.037173 9.019194 41 H 4.963955 9.352649 5.950307 6.595648 6.613766 42 H 4.915881 6.231128 2.319031 3.301511 4.064145 43 H 3.897562 6.723782 3.877107 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929585 6.025706 0.000000 10 N 15.552046 14.357193 13.523187 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005695 15.516780 12 C 1.320104 2.205808 1.345778 6.787174 14.304045 13 C 3.592297 2.430270 1.440379 4.668415 12.104330 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484969 3.304200 2.947657 4.639165 12.053433 16 C 4.470643 3.855148 3.565067 5.562731 12.891969 17 C 5.183059 4.477080 4.553498 6.595254 13.669246 18 C 5.880427 4.693087 5.039283 6.837706 13.649373 19 C 5.869488 4.232941 4.611761 6.139588 12.896644 20 C 5.192121 3.494933 3.581881 5.041272 12.115050 21 C 5.764517 4.599175 3.765619 2.377565 9.926288 22 C 6.732478 5.833795 4.842906 1.341949 8.896676 23 C 8.441593 7.955562 6.796497 2.303928 7.769447 24 C 8.857439 8.011271 6.991064 1.335947 6.853957 25 C 10.280548 9.321494 8.355850 2.435663 5.383671 26 C 11.270618 10.483950 9.437961 3.713744 4.829004 27 C 12.590879 11.707812 10.706623 4.855437 3.506360 28 C 13.002569 11.894529 11.009363 5.056437 2.591693 29 C 12.161923 10.889839 10.103837 4.214264 3.508034 30 C 10.792641 9.567373 8.752565 2.829889 4.828951 31 C 14.407072 13.246936 12.392099 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955429 16.434179 33 H 2.151071 3.232179 2.132633 6.574538 13.992110 34 H 4.291786 4.220675 3.696646 5.770259 13.117526 35 H 6.712217 5.591909 6.049146 7.761996 14.317305 36 H 6.271098 4.752632 4.175317 2.554846 9.726231 37 H 9.156245 8.851439 7.640330 3.340646 7.706734 38 H 11.113706 10.541349 9.410443 4.073094 5.627621 39 H 13.385439 12.611174 11.562124 5.818470 3.488823 40 H 12.664010 11.238472 10.558014 4.853349 3.490832 41 H 10.203434 8.824275 8.115179 2.468842 5.647671 42 H 4.204827 2.496776 2.051474 4.772328 11.978519 43 H 3.976989 3.229433 2.076833 4.559660 11.819900 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769914 2.560183 1.561687 0.000000 16 C 4.344713 3.973131 3.595997 2.563681 1.398169 17 C 4.845621 4.977194 4.736247 3.832179 2.395859 18 C 5.237743 5.729098 5.113541 4.359839 2.798180 19 C 5.075357 5.575573 4.446806 3.866744 2.434741 20 C 4.529485 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637789 2.492541 1.477722 2.423975 22 C 6.825360 5.510699 3.564626 2.565755 3.608868 23 C 8.804505 7.156599 5.616293 4.720523 5.829741 24 C 9.012887 7.592353 5.670551 4.786020 5.750362 25 C 10.377922 9.017937 6.991391 6.156783 7.027256 26 C 11.481991 9.981346 8.108457 7.287297 8.231244 27 C 12.749610 11.305164 9.345230 8.548278 9.428785 28 C 13.017840 11.747957 9.605632 8.834281 9.585300 29 C 12.061902 10.948846 8.689736 7.934473 8.579970 30 C 10.717967 9.578865 7.348147 6.561055 7.249265 31 C 14.392285 13.156241 10.978659 10.229297 10.939776 32 H 1.081783 3.132121 4.452899 5.275255 4.931263 33 H 3.148258 1.080315 2.845372 3.366182 4.164459 34 H 4.495374 3.750661 3.837859 2.795668 2.181848 35 H 6.026673 6.687189 6.189187 5.445186 3.883816 36 H 5.947938 5.246379 2.895134 2.195067 2.666982 37 H 9.627921 7.871382 6.526547 5.665853 6.792159 38 H 11.451939 9.813873 8.151080 7.331640 8.366290 39 H 13.614993 12.087482 10.224938 9.434114 10.358086 40 H 12.455955 11.492487 9.144190 8.431201 8.955905 41 H 10.017107 9.040682 6.715379 5.953418 6.518797 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541188 4.669936 4.969512 4.268217 2.992810 22 C 4.481045 5.646680 6.066912 5.478820 4.284279 23 C 6.414630 7.601901 8.201562 7.777137 6.647645 24 C 6.526763 7.604466 7.972088 7.378935 6.293464 25 C 7.832332 8.819857 9.068360 8.414748 7.409762 26 C 8.944869 9.968063 10.311523 9.730052 8.716892 27 C 10.171576 11.131201 11.384099 10.758502 9.803453 28 C 10.415787 11.274407 11.356398 10.634863 9.762461 29 C 9.484579 10.279714 10.246082 9.450760 8.620345 30 C 8.159926 9.012833 9.046603 8.269328 7.368939 31 C 11.775627 12.585898 12.607049 11.865931 11.047053 32 H 5.000521 5.241919 5.486743 5.394260 5.087046 33 H 4.300709 5.449004 6.348564 6.246560 5.236248 34 H 1.083690 2.129942 3.399044 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837430 3.896308 2.686479 37 H 7.271943 8.465392 9.144315 8.791260 7.676339 38 H 8.983164 10.074765 10.556866 10.065874 9.009094 39 H 11.048421 12.031757 12.345832 11.764380 10.798298 40 H 9.906729 10.604597 10.430587 9.569047 8.830638 41 H 7.503150 8.288310 8.207319 7.353793 6.492456 42 H 4.066164 5.018245 5.097705 4.181060 2.926681 43 H 4.459002 5.692812 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726746 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621181 5.691925 4.221625 32 H 6.597216 7.805804 9.842999 10.006233 11.351951 33 H 4.647364 5.272128 6.604447 7.213960 8.658953 34 H 3.873380 4.587923 6.222891 6.566133 7.934760 35 H 6.005546 7.060662 9.142113 8.880178 9.914698 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943584 38 H 6.202786 4.841564 2.712818 2.746666 2.167436 39 H 8.153739 6.872808 5.057082 4.651609 3.403793 40 H 6.954514 6.191980 5.917818 4.623419 3.405013 41 H 4.477281 3.778332 4.072515 2.667565 2.149516 42 H 2.693494 3.888615 6.088766 5.900605 7.096775 43 H 2.770972 3.487053 5.207077 5.385764 6.700953 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487669 13.739084 13.958969 12.959264 11.629405 33 H 9.508110 10.859785 11.418598 10.730035 9.361365 34 H 8.930908 10.212542 10.597682 9.780837 8.437133 35 H 11.152642 12.179135 12.099184 10.973432 9.829085 36 H 6.252519 7.325334 7.314224 6.223273 4.923512 37 H 2.884884 4.218199 5.267032 5.308199 4.319899 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300895 9.451881 9.560789 8.541516 7.253620 43 H 7.710230 8.960909 9.317967 8.508401 7.182900 31 32 33 34 35 31 C 0.000000 32 H 15.319623 0.000000 33 H 12.837301 4.164441 0.000000 34 H 11.983953 5.223553 3.852240 0.000000 35 H 13.306171 6.127076 7.329625 4.260525 0.000000 36 H 8.631924 6.781919 5.425937 4.510732 5.821340 37 H 6.598477 10.681995 7.213094 6.970211 10.069042 38 H 4.576446 12.487334 9.237024 8.839105 11.425741 39 H 2.672267 14.623638 11.576032 11.020440 13.141315 40 H 2.674152 13.303235 11.360619 10.303517 11.100500 41 H 4.593662 10.882747 8.935315 7.895421 8.977376 42 H 10.884594 4.586778 3.829322 4.541470 6.136481 43 H 10.692803 5.131888 2.758349 4.519481 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607791 2.211026 0.000000 39 H 8.326328 4.659039 2.450596 0.000000 40 H 6.547832 6.333917 4.960889 4.306018 0.000000 41 H 4.114863 4.805119 4.303109 4.959284 2.478255 42 H 2.668563 7.062682 8.474435 10.385476 8.879475 43 H 3.314976 6.034959 7.673004 9.783323 9.040155 41 42 43 41 H 0.000000 42 H 6.513388 0.000000 43 H 6.670149 1.782829 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): 0.3167425 0.0585090 0.0553884 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 2805.6455553631 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000071 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3246. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2840 1371. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3246. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2584 1762. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000198 0.000000057 0.000000178 2 9 -0.000001516 -0.000000479 0.000000721 3 9 -0.000000635 -0.000000232 -0.000000462 4 8 -0.000000505 -0.000000170 -0.000000024 5 1 -0.000000561 -0.000000172 0.000000280 6 7 -0.000001297 -0.000000515 -0.000000686 7 7 -0.000001433 -0.000000371 -0.000000854 8 7 -0.000000711 -0.000000323 -0.000000688 9 7 0.000000508 0.000000171 0.000000064 10 7 0.000002558 0.000000824 0.000000482 11 6 -0.000001537 -0.000000530 -0.000000750 12 6 -0.000001450 -0.000000357 -0.000000704 13 6 -0.000000588 -0.000000186 -0.000000633 14 6 -0.000000464 -0.000000173 -0.000000190 15 6 -0.000000796 -0.000000267 0.000000015 16 6 -0.000001017 -0.000000321 0.000000312 17 6 -0.000001293 -0.000000396 0.000000421 18 6 -0.000001289 -0.000000406 0.000000360 19 6 -0.000001073 -0.000000370 0.000000015 20 6 -0.000000705 -0.000000223 -0.000000176 21 6 -0.000000114 -0.000000021 -0.000000203 22 6 0.000000160 0.000000023 0.000000112 23 6 0.000000718 0.000000252 0.000000271 24 6 0.000000812 0.000000252 0.000000257 25 6 0.000001144 0.000000400 0.000000242 26 6 0.000001469 0.000000484 0.000000370 27 6 0.000001813 0.000000566 0.000000481 28 6 0.000001899 0.000000588 0.000000362 29 6 0.000001607 0.000000547 0.000000227 30 6 0.000001254 0.000000355 0.000000174 31 6 0.000002208 0.000000762 0.000000541 32 1 -0.000001797 -0.000000599 -0.000000916 33 1 -0.000000974 -0.000000325 -0.000000504 34 1 -0.000001053 -0.000000337 0.000000405 35 1 -0.000001470 -0.000000472 0.000000477 36 1 -0.000000083 -0.000000017 -0.000000226 37 1 0.000000844 0.000000276 0.000000401 38 1 0.000001401 0.000000477 0.000000495 39 1 0.000002041 0.000000668 0.000000587 40 1 0.000001641 0.000000539 0.000000195 41 1 0.000001011 0.000000331 0.000000092 42 1 -0.000000537 -0.000000174 -0.000000803 43 1 -0.000000389 -0.000000134 -0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002558 RMS 0.000000794 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 0.000000026 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 DE= 2.86D-11 DEPred=-1.21D-11 R=-2.37D+00 Trust test=-2.37D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.17616214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365007D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 -0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 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2.01295 0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10572 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31345 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04185 0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00000 0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00000 0.00000 -2.17957 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10033 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0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08283 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09275 -0.00000 0.00000 -0.00005 -0.00005 -3.09279 D80 0.04965 -0.00000 0.00000 -0.00004 -0.00004 0.04960 D81 0.05914 -0.00000 0.00000 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0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.142149D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200632 5.357082 7.722679 2 9 0 -0.350328 7.417673 1.470749 3 9 0 2.953034 10.149579 4.813953 4 8 0 2.730515 5.925538 5.047785 5 1 0 1.785864 5.732433 4.980418 6 7 0 5.157763 6.088617 1.631130 7 7 0 4.905915 8.150337 2.525103 8 7 0 4.746081 7.199313 3.470548 9 7 0 1.883078 7.727619 8.746274 10 7 0 -0.105864 9.147190 15.942162 11 6 0 5.151229 7.434029 1.443933 12 6 0 4.894558 5.980228 2.920180 13 6 0 4.414734 7.548954 4.827991 14 6 0 2.915055 7.316999 5.135231 15 6 0 2.014598 8.094479 4.123516 16 6 0 1.193859 7.391056 3.236689 17 6 0 0.433601 8.105358 2.323386 18 6 0 0.416632 9.500920 2.307411 19 6 0 1.256353 10.198351 3.160837 20 6 0 2.045559 9.486272 4.024506 21 6 0 2.563430 7.842090 6.471009 22 6 0 2.206545 7.121618 7.593470 23 6 0 1.769023 5.504592 9.340600 24 6 0 1.643031 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069447 6.427817 12.128643 27 6 0 0.715375 6.893326 13.384776 28 6 0 0.558098 8.269106 13.595890 29 6 0 0.758878 9.171606 12.542467 30 6 0 1.112196 8.695746 11.291217 31 6 0 0.191981 8.753359 14.890242 32 1 0 5.338805 7.900879 0.486268 33 1 0 4.803951 5.067564 3.491069 34 1 0 1.168696 6.308310 3.199116 35 1 0 -0.299764 9.996166 1.651403 36 1 0 2.577581 8.920124 6.596197 37 1 0 1.618275 4.621558 9.947180 38 1 0 1.190698 5.359526 11.987085 39 1 0 0.561427 6.197749 14.202219 40 1 0 0.636732 10.236137 12.709724 41 1 0 1.268899 9.385408 10.469552 42 1 0 4.668679 8.597140 4.970093 43 1 0 4.999623 6.932016 5.514442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059749 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798734 4.440847 4.571781 0.966537 0.000000 6 N 6.810781 5.668437 5.610937 4.194242 4.765953 7 N 6.491196 5.410780 3.612415 4.005748 4.648607 8 N 5.287130 5.479074 3.704568 2.858791 3.632400 9 N 2.601545 7.616918 4.740659 4.200532 4.262850 10 N 9.340490 14.576446 11.584416 11.709464 11.636109 11 C 7.241711 5.501646 4.854205 4.595993 5.169898 12 C 5.541619 5.628136 4.973870 3.035256 3.737642 13 C 4.252737 5.830448 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525696 3.617749 2.362372 2.463963 2.523066 16 C 5.027400 2.346010 3.632066 2.790900 2.478325 17 C 6.310926 1.347013 4.090148 4.177293 3.810408 18 C 7.048345 2.372372 3.624479 5.064292 4.818844 19 C 6.718627 3.629048 2.369366 4.898026 4.851359 20 C 5.545335 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802819 2.867426 2.393043 2.697614 22 C 1.769270 6.641759 4.177501 2.861060 2.989122 23 C 1.680987 8.371743 6.593052 4.419268 4.366163 24 C 2.560208 8.510933 6.059648 4.890891 4.877310 25 C 3.989390 9.733950 7.067454 6.350242 6.312805 26 C 4.673176 10.797512 8.420458 7.290404 7.217612 27 C 6.051891 11.973082 9.437654 8.631502 8.551424 28 C 6.758137 12.188897 9.294855 9.125887 9.064683 29 C 6.313447 11.264526 8.093249 8.402058 8.370615 30 C 5.006579 10.010696 6.888923 7.019505 7.004372 31 C 8.181891 13.496701 10.540609 10.550577 10.481939 32 H 8.287621 5.793869 5.429310 5.613607 6.125596 33 H 4.976707 6.014257 5.568015 2.731047 3.430607 34 H 4.736280 2.554480 4.532870 2.450177 1.971184 35 H 8.039494 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197480 3.374687 3.660455 37 H 2.414237 9.140215 7.660980 5.190521 5.092234 38 H 4.382366 10.826082 8.803651 7.130589 7.041780 39 H 6.736331 12.822240 10.463092 9.411839 9.314364 40 H 7.149936 11.628954 8.228970 9.037173 9.019202 41 H 4.963955 9.352664 5.950300 6.595648 6.613778 42 H 4.915889 6.231129 2.319027 3.301511 4.064145 43 H 3.897574 6.723785 3.877103 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929589 6.025710 0.000000 10 N 15.552051 14.357198 13.523194 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516785 12 C 1.320105 2.205808 1.345778 6.787176 14.304052 13 C 3.592297 2.430270 1.440379 4.668421 12.104337 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639157 12.053421 16 C 4.470649 3.855155 3.565071 5.562718 12.891949 17 C 5.183067 4.477087 4.553502 6.595239 13.669217 18 C 5.880433 4.693093 5.039286 6.837691 13.649343 19 C 5.869491 4.232944 4.611762 6.139577 12.896622 20 C 5.192121 3.494933 3.581880 5.041266 12.115038 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732480 5.833799 4.842909 1.341949 8.896676 23 C 8.441599 7.955568 6.796505 2.303928 7.769450 24 C 8.857445 8.011277 6.991071 1.335947 6.853958 25 C 10.280553 9.321500 8.355857 2.435663 5.383672 26 C 11.270633 10.483966 9.437980 3.713745 4.829004 27 C 12.590893 11.707826 10.706640 4.855438 3.506360 28 C 13.002575 11.894534 11.009370 5.056437 2.591693 29 C 12.161920 10.889834 10.103833 4.214262 3.508034 30 C 10.792637 9.567367 8.752559 2.829887 4.828951 31 C 14.407078 13.246941 12.392106 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574540 13.992118 34 H 4.291795 4.220682 3.696653 5.770247 13.117506 35 H 6.712225 5.591916 6.049151 7.761978 14.317267 36 H 6.271097 4.752632 4.175316 2.554845 9.726228 37 H 9.156251 8.851445 7.640337 3.340646 7.706739 38 H 11.113730 10.541374 9.410472 4.073096 5.627620 39 H 13.385459 12.611194 11.562147 5.818471 3.488823 40 H 12.664000 11.238460 10.558003 4.853346 3.490832 41 H 10.203421 8.824259 8.115163 2.468838 5.647671 42 H 4.204827 2.496775 2.051474 4.772335 11.978528 43 H 3.976989 3.229433 2.076833 4.559669 11.819914 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344720 3.973133 3.595999 2.563682 1.398169 17 C 4.845631 4.977196 4.736249 3.832180 2.395859 18 C 5.237751 5.729099 5.113542 4.359839 2.798179 19 C 5.075361 5.575573 4.446806 3.866745 2.434741 20 C 4.529486 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637787 2.492542 1.477722 2.423972 22 C 6.825363 5.510701 3.564631 2.565755 3.608862 23 C 8.804510 7.156605 5.616302 4.720523 5.829734 24 C 9.012892 7.592358 5.670560 4.786020 5.750354 25 C 10.377927 9.017943 6.991399 6.156783 7.027246 26 C 11.482005 9.981363 8.108478 7.287299 8.231229 27 C 12.749624 11.305180 9.345249 8.548280 9.428769 28 C 13.017844 11.747963 9.605640 8.834280 9.585289 29 C 12.061898 10.948843 8.689732 7.934470 8.579964 30 C 10.717962 9.578860 7.348141 6.561052 7.249261 31 C 14.392289 13.156248 10.978667 10.229296 10.939764 32 H 1.081783 3.132121 4.452899 5.275256 4.931267 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495384 3.750665 3.837863 2.795669 2.181849 35 H 6.026684 6.687192 6.189188 5.445186 3.883816 36 H 5.947938 5.246377 2.895133 2.195067 2.666981 37 H 9.627926 7.871387 6.526555 5.665853 6.792151 38 H 11.451962 9.813899 8.151113 7.331645 8.366272 39 H 13.615012 12.087504 10.224964 9.434117 10.358067 40 H 12.455944 11.492476 9.144177 8.431196 8.955902 41 H 10.017094 9.040667 6.715360 5.953413 6.518799 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541184 4.669931 4.969507 4.268214 2.992808 22 C 4.481035 5.646669 6.066901 5.478813 4.284275 23 C 6.414616 7.601884 8.201546 7.777125 6.647640 24 C 6.526748 7.604447 7.972070 7.378923 6.293458 25 C 7.832315 8.819835 9.068338 8.414732 7.409754 26 C 8.944840 9.968024 10.311485 9.730026 8.716879 27 C 10.171547 11.131162 11.384059 10.758475 9.803439 28 C 10.415768 11.274381 11.356370 10.634843 9.762450 29 C 9.484571 10.279704 10.246070 9.450750 8.620338 30 C 8.159921 9.012827 9.046595 8.269322 7.368934 31 C 11.775607 12.585871 12.607020 11.865910 11.047042 32 H 5.000530 5.241931 5.486754 5.394266 5.087048 33 H 4.300708 5.449004 6.348563 6.246557 5.236245 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849475 4.837428 3.896306 2.686478 37 H 7.271928 8.465374 9.144298 8.791249 7.676333 38 H 8.983127 10.074715 10.556819 10.065843 9.009079 39 H 11.048385 12.031708 12.345784 11.764347 10.798282 40 H 9.906728 10.604598 10.430585 9.569044 8.830635 41 H 7.503158 8.288321 8.207329 7.353798 6.492457 42 H 4.066165 5.018246 5.097705 4.181058 2.926679 43 H 4.459004 5.692814 6.155333 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726748 3.019095 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548942 4.971855 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805807 9.843004 10.006238 11.351955 33 H 4.647361 5.272129 6.604453 7.213965 8.658959 34 H 3.873376 4.587914 6.222876 6.566118 7.934743 35 H 6.005541 7.060650 9.142093 8.880156 9.914671 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202791 4.841567 2.712819 2.746667 2.167436 39 H 8.153741 6.872810 5.057084 4.651610 3.403793 40 H 6.954509 6.191978 5.917820 4.623419 3.405013 41 H 4.477275 3.778329 4.072516 2.667565 2.149516 42 H 2.693496 3.888622 6.088776 5.900615 7.096785 43 H 2.770973 3.487061 5.207092 5.385778 6.700967 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487682 13.739096 13.958973 12.959259 11.629400 33 H 9.508127 10.859802 11.418605 10.730032 9.361360 34 H 8.930878 10.212513 10.597663 9.780830 8.437129 35 H 11.152596 12.179087 12.099150 10.973418 9.829076 36 H 6.252521 7.325335 7.314222 6.223267 4.923506 37 H 2.884886 4.218202 5.267036 5.308203 4.319903 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300920 9.451904 9.560798 8.541511 7.253613 43 H 7.710263 8.960940 9.317981 8.508397 7.182894 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837308 4.164441 0.000000 34 H 11.983933 5.223564 3.852241 0.000000 35 H 13.306135 6.127089 7.329624 4.260524 0.000000 36 H 8.631922 6.781920 5.425934 4.510730 5.821337 37 H 6.598481 10.682000 7.213100 6.970195 10.069021 38 H 4.576446 12.487356 9.237052 8.839066 11.425683 39 H 2.672267 14.623656 11.576056 11.020403 13.141256 40 H 2.674152 13.303224 11.360609 10.303517 11.100498 41 H 4.593663 10.882734 8.935300 7.895429 8.977387 42 H 10.884603 4.586778 3.829323 4.541473 6.136481 43 H 10.692817 5.131887 2.758352 4.519485 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607797 2.211026 0.000000 39 H 8.326331 4.659042 2.450596 0.000000 40 H 6.547824 6.333922 4.960889 4.306018 0.000000 41 H 4.114853 4.805123 4.303109 4.959284 2.478255 42 H 2.668562 7.062691 8.474472 10.385507 8.879459 43 H 3.314975 6.034973 7.673054 9.783364 9.040139 41 42 43 41 H 0.000000 42 H 6.513365 0.000000 43 H 6.670124 1.782829 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): 0.3167419 0.0585090 0.0553885 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 2805.6458085113 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000043 -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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2507 1725. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 3 cycles NFock= 3 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 0.000000238 0.000000092 0.000000184 2 9 -0.000001540 -0.000000490 0.000000725 3 9 -0.000000566 -0.000000185 -0.000000466 4 8 -0.000000553 -0.000000183 0.000000002 5 1 -0.000000537 -0.000000176 0.000000271 6 7 -0.000001626 -0.000000447 -0.000000706 7 7 -0.000001090 -0.000000403 -0.000000818 8 7 -0.000001149 -0.000000347 -0.000000643 9 7 0.000000544 0.000000187 0.000000001 10 7 0.000002530 0.000000845 0.000000543 11 6 -0.000001530 -0.000000536 -0.000000903 12 6 -0.000000904 -0.000000384 -0.000000608 13 6 -0.000000586 -0.000000201 -0.000000615 14 6 -0.000000535 -0.000000145 -0.000000143 15 6 -0.000000774 -0.000000217 -0.000000031 16 6 -0.000001048 -0.000000342 0.000000275 17 6 -0.000001289 -0.000000408 0.000000445 18 6 -0.000001276 -0.000000410 0.000000296 19 6 -0.000001023 -0.000000359 0.000000027 20 6 -0.000000861 -0.000000259 -0.000000108 21 6 -0.000000128 -0.000000056 -0.000000074 22 6 0.000000220 0.000000114 -0.000000042 23 6 0.000000645 0.000000179 0.000000326 24 6 0.000000765 0.000000251 0.000000194 25 6 0.000001190 0.000000372 0.000000302 26 6 0.000001456 0.000000458 0.000000503 27 6 0.000001812 0.000000748 0.000000502 28 6 0.000001855 0.000000664 0.000000473 29 6 0.000001545 0.000000413 0.000000378 30 6 0.000001202 0.000000490 0.000000244 31 6 0.000002341 0.000000625 0.000000153 32 1 -0.000001813 -0.000000590 -0.000000918 33 1 -0.000000968 -0.000000311 -0.000000516 34 1 -0.000001043 -0.000000335 0.000000391 35 1 -0.000001469 -0.000000469 0.000000471 36 1 -0.000000086 -0.000000054 -0.000000249 37 1 0.000000843 0.000000256 0.000000457 38 1 0.000001447 0.000000439 0.000000456 39 1 0.000002070 0.000000671 0.000000545 40 1 0.000001636 0.000000506 0.000000160 41 1 0.000000997 0.000000324 0.000000068 42 1 -0.000000544 -0.000000191 -0.000000794 43 1 -0.000000399 -0.000000136 -0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002530 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000037 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= -4.05D-11 DEPred=-5.14D-12 R= 7.87D+00 Trust test= 7.87D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.13861915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30935 0.69065 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 0.00000 3.34344 R2 3.17660 0.00000 -0.00000 0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 -0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 -0.00000 0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 0.00000 2.53592 R14 2.52457 0.00000 -0.00000 0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 -0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 -0.00000 0.00000 -0.00000 2.06484 R21 2.95116 0.00000 -0.00000 0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 -0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63760 0.00000 -0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 0.00000 2.61840 R29 2.06044 0.00000 -0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 -0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 -0.00000 0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 -0.00000 0.00000 -0.00000 2.05105 R33 2.65728 0.00000 -0.00000 0.00000 -0.00000 2.65728 R34 2.04441 0.00000 -0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 -0.00000 0.00000 -0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 -0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 -0.00000 0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 -0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 -0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 -0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 -0.00000 0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 0.00000 -0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 -0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 -0.00000 0.00000 1.78572 A5 1.91617 -0.00000 -0.00000 0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 -0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 -0.00000 0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 -0.00000 0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 -0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 -0.00000 0.00000 2.12135 A12 1.92512 0.00000 -0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 -0.00000 0.00000 -0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 -0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 0.00000 1.87895 A17 1.90908 -0.00000 -0.00000 0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 -0.00000 0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 -0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 -0.00000 0.00000 1.91454 A21 1.83691 -0.00000 -0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.151061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200618 5.357083 7.722677 2 9 0 -0.350315 7.417688 1.470731 3 9 0 2.953036 10.149580 4.813956 4 8 0 2.730500 5.925539 5.047783 5 1 0 1.785848 5.732439 4.980415 6 7 0 5.157762 6.088608 1.631137 7 7 0 4.905919 8.150330 2.525110 8 7 0 4.746078 7.199306 3.470554 9 7 0 1.883072 7.727621 8.746274 10 7 0 -0.105852 9.147186 15.942169 11 6 0 5.151234 7.434021 1.443940 12 6 0 4.894553 5.980220 2.920186 13 6 0 4.414728 7.548947 4.827996 14 6 0 2.915046 7.316999 5.135230 15 6 0 2.014597 8.094483 4.123511 16 6 0 1.193861 7.391065 3.236679 17 6 0 0.433610 8.105370 2.323372 18 6 0 0.416647 9.500932 2.307398 19 6 0 1.256366 10.198359 3.160830 20 6 0 2.045564 9.486276 4.024503 21 6 0 2.563421 7.842091 6.471008 22 6 0 2.206535 7.121619 7.593469 23 6 0 1.769014 5.504593 9.340599 24 6 0 1.643026 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068316 26 6 0 1.069484 6.427818 12.128653 27 6 0 0.715416 6.893327 13.384787 28 6 0 0.558105 8.269103 13.595894 29 6 0 0.758847 9.171602 12.542463 30 6 0 1.112162 8.695743 11.291211 31 6 0 0.191991 8.753355 14.890247 32 1 0 5.338814 7.900870 0.486276 33 1 0 4.803941 5.067556 3.491075 34 1 0 1.168696 6.308318 3.199105 35 1 0 -0.299743 9.996180 1.651386 36 1 0 2.577573 8.920125 6.596196 37 1 0 1.618263 4.621559 9.947179 38 1 0 1.190765 5.359530 11.987101 39 1 0 0.561498 6.197750 14.202238 40 1 0 0.636674 10.236130 12.709714 41 1 0 1.268835 9.385404 10.469540 42 1 0 4.668677 8.597132 4.970099 43 1 0 4.999611 6.932006 5.514448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059758 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785493 4.951084 4.236357 0.000000 5 H 2.798736 4.440850 4.571780 0.966537 0.000000 6 N 6.810777 5.668430 5.610940 4.194242 4.765955 7 N 6.491192 5.410774 3.612419 4.005748 4.648609 8 N 5.287126 5.479070 3.704571 2.858791 3.632402 9 N 2.601545 7.616930 4.740658 4.200532 4.262851 10 N 9.340489 14.576469 11.584417 11.709464 11.636111 11 C 7.241708 5.501639 4.854209 4.595993 5.169899 12 C 5.541615 5.628133 4.973873 3.035257 3.737645 13 C 4.252732 5.830445 2.983292 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525700 3.617749 2.362372 2.463963 2.523067 16 C 5.027407 2.346010 3.632066 2.790900 2.478327 17 C 6.310934 1.347013 4.090148 4.177293 3.810410 18 C 7.048353 2.372372 3.624479 5.064292 4.818845 19 C 6.718632 3.629048 2.369366 4.898025 4.851359 20 C 5.545338 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802822 2.867425 2.393043 2.697613 22 C 1.769270 6.641767 4.177500 2.861060 2.989122 23 C 1.680987 8.371757 6.593051 4.419267 4.366166 24 C 2.560208 8.510949 6.059647 4.890890 4.877312 25 C 3.989390 9.733968 7.067453 6.350242 6.312807 26 C 4.673175 10.797545 8.420456 7.290403 7.217620 27 C 6.051890 11.973115 9.437653 8.631502 8.551430 28 C 6.758136 12.188919 9.294855 9.125887 9.064684 29 C 6.313446 11.264533 8.093252 8.402058 8.370612 30 C 5.006579 10.010700 6.888926 7.019505 7.004368 31 C 8.181890 13.496723 10.540610 10.550577 10.481941 32 H 8.287618 5.793860 5.429313 5.613606 6.125598 33 H 4.976702 6.014255 5.568018 2.731049 3.430610 34 H 4.736287 2.554481 4.532870 2.450176 1.971188 35 H 8.039503 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197479 3.374687 3.660453 37 H 2.414237 9.140230 7.660980 5.190522 5.092237 38 H 4.382365 10.826126 8.803647 7.130588 7.041792 39 H 6.736331 12.822282 10.463090 9.411839 9.314374 40 H 7.149935 11.628952 8.228975 9.037173 9.019196 41 H 4.963955 9.352653 5.950305 6.595648 6.613769 42 H 4.915884 6.231128 2.319030 3.301511 4.064145 43 H 3.897566 6.723783 3.877105 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929587 6.025707 0.000000 10 N 15.552047 14.357195 13.523189 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516782 12 C 1.320104 2.205808 1.345778 6.787174 14.304047 13 C 3.592297 2.430270 1.440379 4.668417 12.104332 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484970 3.304201 2.947657 4.639162 12.053429 16 C 4.470645 3.855150 3.565068 5.562727 12.891963 17 C 5.183062 4.477082 4.553499 6.595249 13.669237 18 C 5.880430 4.693089 5.039284 6.837702 13.649363 19 C 5.869490 4.232943 4.611761 6.139585 12.896636 20 C 5.192122 3.494934 3.581881 5.041270 12.115046 21 C 5.764517 4.599176 3.765620 2.377565 9.926288 22 C 6.732478 5.833797 4.842907 1.341949 8.896676 23 C 8.441594 7.955564 6.796499 2.303928 7.769448 24 C 8.857440 8.011273 6.991066 1.335947 6.853958 25 C 10.280549 9.321496 8.355852 2.435663 5.383671 26 C 11.270622 10.483955 9.437967 3.713744 4.829004 27 C 12.590883 11.707817 10.706629 4.855437 3.506360 28 C 13.002571 11.894531 11.009365 5.056437 2.591693 29 C 12.161922 10.889838 10.103836 4.214263 3.508034 30 C 10.792640 9.567372 8.752563 2.829888 4.828951 31 C 14.407074 13.246938 12.392101 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434181 33 H 2.151071 3.232179 2.132633 6.574537 13.992111 34 H 4.291789 4.220677 3.696648 5.770255 13.117520 35 H 6.712220 5.591912 6.049148 7.761990 14.317293 36 H 6.271098 4.752633 4.175317 2.554846 9.726230 37 H 9.156246 8.851441 7.640332 3.340646 7.706736 38 H 11.113713 10.541357 9.410452 4.073095 5.627621 39 H 13.385445 12.611180 11.562131 5.818470 3.488823 40 H 12.664006 11.238469 10.558011 4.853348 3.490832 41 H 10.203430 8.824270 8.115174 2.468841 5.647671 42 H 4.204827 2.496776 2.051474 4.772331 11.978522 43 H 3.976989 3.229433 2.076833 4.559662 11.819904 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560183 1.561687 0.000000 16 C 4.344715 3.973131 3.595997 2.563681 1.398169 17 C 4.845625 4.977194 4.736248 3.832179 2.395859 18 C 5.237747 5.729098 5.113541 4.359839 2.798179 19 C 5.075360 5.575573 4.446805 3.866744 2.434741 20 C 4.529486 4.650665 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825361 5.510699 3.564627 2.565755 3.608866 23 C 8.804506 7.156600 5.616296 4.720523 5.829739 24 C 9.012888 7.592354 5.670554 4.786020 5.750360 25 C 10.377923 9.017938 6.991394 6.156783 7.027253 26 C 11.481995 9.981350 8.108464 7.287297 8.231240 27 C 12.749614 11.305168 9.345236 8.548279 9.428780 28 C 13.017841 11.747958 9.605635 8.834281 9.585296 29 C 12.061901 10.948844 8.689734 7.934472 8.579968 30 C 10.717966 9.578863 7.348145 6.561054 7.249264 31 C 14.392286 13.156243 10.978662 10.229296 10.939772 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495377 3.750661 3.837860 2.795668 2.181849 35 H 6.026678 6.687190 6.189187 5.445186 3.883816 36 H 5.947938 5.246378 2.895133 2.195067 2.666982 37 H 9.627922 7.871382 6.526550 5.665853 6.792156 38 H 11.451946 9.813880 8.151091 7.331641 8.366285 39 H 13.614999 12.087488 10.224946 9.434115 10.358080 40 H 12.455952 11.492483 9.144186 8.431199 8.955903 41 H 10.017103 9.040677 6.715373 5.953416 6.518797 42 H 3.744260 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541186 4.669934 4.969510 4.268216 2.992809 22 C 4.481042 5.646676 6.066908 5.478818 4.284278 23 C 6.414626 7.601896 8.201557 7.777133 6.647644 24 C 6.526758 7.604460 7.972082 7.378931 6.293463 25 C 7.832326 8.819850 9.068353 8.414743 7.409760 26 C 8.944860 9.968051 10.311511 9.730044 8.716889 27 C 10.171567 11.131189 11.384086 10.758493 9.803449 28 C 10.415781 11.274399 11.356389 10.634856 9.762458 29 C 9.484576 10.279710 10.246078 9.450756 8.620343 30 C 8.159924 9.012830 9.046600 8.269326 7.368937 31 C 11.775621 12.585889 12.607039 11.865924 11.047050 32 H 5.000525 5.241924 5.486748 5.394264 5.087048 33 H 4.300707 5.449003 6.348563 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837429 3.896307 2.686479 37 H 7.271938 8.465386 9.144310 8.791257 7.676337 38 H 8.983153 10.074750 10.556852 10.065865 9.009089 39 H 11.048410 12.031742 12.345817 11.764370 10.798294 40 H 9.906728 10.604597 10.430585 9.569046 8.830637 41 H 7.503152 8.288313 8.207321 7.353794 6.492456 42 H 4.066164 5.018245 5.097704 4.181058 2.926679 43 H 4.459003 5.692813 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471990 5.548943 4.971853 3.755161 2.420694 30 C 5.105804 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621182 5.691925 4.221625 32 H 6.597217 7.805805 9.843000 10.006235 11.351952 33 H 4.647362 5.272127 6.604447 7.213960 8.658954 34 H 3.873379 4.587920 6.222886 6.566129 7.934754 35 H 6.005544 7.060658 9.142107 8.880171 9.914689 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943585 38 H 6.202788 4.841565 2.712819 2.746667 2.167436 39 H 8.153739 6.872809 5.057083 4.651609 3.403793 40 H 6.954512 6.191979 5.917819 4.623419 3.405013 41 H 4.477279 3.778331 4.072515 2.667565 2.149516 42 H 2.693495 3.888618 6.088770 5.900609 7.096779 43 H 2.770972 3.487055 5.207082 5.385769 6.700957 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487674 13.739088 13.958971 12.959263 11.629404 33 H 9.508114 10.859789 11.418599 10.730033 9.361362 34 H 8.930899 10.212533 10.597676 9.780834 8.437131 35 H 11.152628 12.179120 12.099173 10.973427 9.829082 36 H 6.252520 7.325334 7.314223 6.223271 4.923510 37 H 2.884885 4.218201 5.267034 5.308200 4.319900 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300904 9.451889 9.560792 8.541515 7.253619 43 H 7.710240 8.960919 9.317971 8.508400 7.182898 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837302 4.164441 0.000000 34 H 11.983946 5.223557 3.852239 0.000000 35 H 13.306159 6.127082 7.329624 4.260525 0.000000 36 H 8.631923 6.781921 5.425935 4.510731 5.821339 37 H 6.598478 10.681996 7.213094 6.970206 10.069036 38 H 4.576446 12.487341 9.237031 8.839093 11.425723 39 H 2.672267 14.623644 11.576038 11.020429 13.141297 40 H 2.674152 13.303233 11.360615 10.303516 11.100499 41 H 4.593662 10.882744 8.935309 7.895423 8.977378 42 H 10.884597 4.586778 3.829323 4.541471 6.136480 43 H 10.692807 5.131888 2.758351 4.519482 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607793 2.211027 0.000000 39 H 8.326329 4.659041 2.450596 0.000000 40 H 6.547829 6.333919 4.960889 4.306018 0.000000 41 H 4.114860 4.805120 4.303109 4.959284 2.478255 42 H 2.668563 7.062685 8.474447 10.385487 8.879471 43 H 3.314976 6.034963 7.673019 9.783336 9.040150 41 42 43 41 H 0.000000 42 H 6.513382 0.000000 43 H 6.670141 1.782829 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): 0.3167423 0.0585090 0.0553885 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 2805.6456563021 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 969 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2770 82. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000220 0.000000073 0.000000206 2 9 -0.000001534 -0.000000489 0.000000723 3 9 -0.000000570 -0.000000187 -0.000000449 4 8 -0.000000532 -0.000000168 -0.000000005 5 1 -0.000000553 -0.000000178 0.000000275 6 7 -0.000001504 -0.000000480 -0.000000716 7 7 -0.000001219 -0.000000417 -0.000000818 8 7 -0.000000983 -0.000000318 -0.000000686 9 7 0.000000516 0.000000168 0.000000075 10 7 0.000002548 0.000000824 0.000000483 11 6 -0.000001535 -0.000000515 -0.000000833 12 6 -0.000001109 -0.000000367 -0.000000615 13 6 -0.000000587 -0.000000201 -0.000000634 14 6 -0.000000495 -0.000000156 -0.000000211 15 6 -0.000000775 -0.000000277 0.000000005 16 6 -0.000001035 -0.000000337 0.000000291 17 6 -0.000001282 -0.000000398 0.000000438 18 6 -0.000001283 -0.000000407 0.000000320 19 6 -0.000001061 -0.000000339 0.000000003 20 6 -0.000000813 -0.000000257 -0.000000139 21 6 -0.000000118 -0.000000035 -0.000000141 22 6 0.000000186 0.000000045 0.000000049 23 6 0.000000674 0.000000229 0.000000294 24 6 0.000000782 0.000000252 0.000000207 25 6 0.000001175 0.000000379 0.000000275 26 6 0.000001467 0.000000482 0.000000397 27 6 0.000001818 0.000000552 0.000000462 28 6 0.000001887 0.000000603 0.000000375 29 6 0.000001600 0.000000543 0.000000219 30 6 0.000001243 0.000000393 0.000000183 31 6 0.000002231 0.000000760 0.000000520 32 1 -0.000001807 -0.000000594 -0.000000921 33 1 -0.000000969 -0.000000322 -0.000000512 34 1 -0.000001048 -0.000000330 0.000000398 35 1 -0.000001468 -0.000000473 0.000000480 36 1 -0.000000085 -0.000000022 -0.000000236 37 1 0.000000848 0.000000282 0.000000422 38 1 0.000001414 0.000000465 0.000000477 39 1 0.000002041 0.000000668 0.000000581 40 1 0.000001642 0.000000541 0.000000195 41 1 0.000001010 0.000000326 0.000000096 42 1 -0.000000543 -0.000000185 -0.000000795 43 1 -0.000000394 -0.000000137 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002548 RMS 0.000000792 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 0.000000009 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= 2.36D-11 DEPred=-1.15D-11 R=-2.05D+00 Trust test=-2.05D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.36599957D-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= 8.86365010D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 -0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 -0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 -0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 -0.00000 -0.00000 1.84575 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07050 0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 -0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 -0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 -0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 -0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 -0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 -0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00000 0.00000 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 -0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 -0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 -0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 -0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11925 0.00000 0.00000 -0.00000 -0.00000 1.11925 D35 -0.92506 0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 0.00000 0.00000 0.00000 0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00000 0.00000 -2.17957 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10033 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0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 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=-1.533772D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200630 5.357082 7.722679 2 9 0 -0.350326 7.417675 1.470747 3 9 0 2.953035 10.149579 4.813953 4 8 0 2.730513 5.925538 5.047784 5 1 0 1.785861 5.732434 4.980418 6 7 0 5.157763 6.088616 1.631130 7 7 0 4.905915 8.150337 2.525104 8 7 0 4.746081 7.199312 3.470548 9 7 0 1.883077 7.727620 8.746274 10 7 0 -0.105863 9.147190 15.942163 11 6 0 5.151229 7.434029 1.443934 12 6 0 4.894558 5.980227 2.920180 13 6 0 4.414734 7.548952 4.827991 14 6 0 2.915054 7.316999 5.135231 15 6 0 2.014598 8.094479 4.123515 16 6 0 1.193860 7.391057 3.236687 17 6 0 0.433602 8.105360 2.323384 18 6 0 0.416635 9.500921 2.307409 19 6 0 1.256355 10.198352 3.160836 20 6 0 2.045560 9.486272 4.024505 21 6 0 2.563429 7.842090 6.471009 22 6 0 2.206544 7.121618 7.593470 23 6 0 1.769021 5.504592 9.340600 24 6 0 1.643030 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069452 6.427817 12.128644 27 6 0 0.715380 6.893326 13.384778 28 6 0 0.558099 8.269106 13.595891 29 6 0 0.758874 9.171606 12.542467 30 6 0 1.112191 8.695745 11.291216 31 6 0 0.191983 8.753359 14.890242 32 1 0 5.338805 7.900879 0.486269 33 1 0 4.803950 5.067563 3.491069 34 1 0 1.168696 6.308311 3.199114 35 1 0 -0.299761 9.996167 1.651401 36 1 0 2.577580 8.920124 6.596196 37 1 0 1.618273 4.621558 9.947180 38 1 0 1.190708 5.359526 11.987088 39 1 0 0.561437 6.197749 14.202222 40 1 0 0.636724 10.236136 12.709722 41 1 0 1.268890 9.385407 10.469550 42 1 0 4.668679 8.597138 4.970094 43 1 0 4.999622 6.932013 5.514442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059750 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440847 4.571781 0.966537 0.000000 6 N 6.810781 5.668436 5.610937 4.194242 4.765954 7 N 6.491196 5.410779 3.612415 4.005749 4.648608 8 N 5.287130 5.479073 3.704568 2.858791 3.632401 9 N 2.601545 7.616919 4.740659 4.200532 4.262850 10 N 9.340490 14.576449 11.584416 11.709464 11.636109 11 C 7.241711 5.501645 4.854205 4.595993 5.169898 12 C 5.541620 5.628136 4.973870 3.035256 3.737643 13 C 4.252736 5.830447 2.983291 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525697 3.617749 2.362372 2.463963 2.523066 16 C 5.027401 2.346010 3.632066 2.790900 2.478325 17 C 6.310927 1.347013 4.090148 4.177293 3.810408 18 C 7.048347 2.372372 3.624479 5.064292 4.818844 19 C 6.718628 3.629048 2.369366 4.898026 4.851359 20 C 5.545336 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802819 2.867426 2.393043 2.697614 22 C 1.769270 6.641760 4.177501 2.861060 2.989122 23 C 1.680987 8.371745 6.593052 4.419268 4.366164 24 C 2.560208 8.510935 6.059648 4.890891 4.877310 25 C 3.989390 9.733952 7.067454 6.350242 6.312805 26 C 4.673176 10.797517 8.420457 7.290403 7.217613 27 C 6.051891 11.973087 9.437654 8.631502 8.551425 28 C 6.758137 12.188900 9.294855 9.125887 9.064683 29 C 6.313447 11.264527 8.093250 8.402058 8.370615 30 C 5.006579 10.010696 6.888924 7.019505 7.004372 31 C 8.181890 13.496704 10.540609 10.550577 10.481940 32 H 8.287621 5.793867 5.429310 5.613607 6.125597 33 H 4.976707 6.014257 5.568016 2.731049 3.430608 34 H 4.736281 2.554480 4.532870 2.450177 1.971185 35 H 8.039495 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197480 3.374687 3.660454 37 H 2.414237 9.140217 7.660980 5.190522 5.092235 38 H 4.382366 10.826088 8.803650 7.130589 7.041782 39 H 6.736331 12.822246 10.463092 9.411839 9.314365 40 H 7.149936 11.628954 8.228971 9.037173 9.019202 41 H 4.963955 9.352662 5.950301 6.595648 6.613777 42 H 4.915888 6.231129 2.319028 3.301511 4.064145 43 H 3.897573 6.723785 3.877104 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929589 6.025710 0.000000 10 N 15.552051 14.357197 13.523193 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516784 12 C 1.320105 2.205808 1.345778 6.787177 14.304052 13 C 3.592297 2.430270 1.440379 4.668420 12.104337 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639158 12.053423 16 C 4.470648 3.855154 3.565071 5.562719 12.891951 17 C 5.183065 4.477086 4.553502 6.595240 13.669220 18 C 5.880432 4.693092 5.039286 6.837693 13.649346 19 C 5.869490 4.232944 4.611762 6.139578 12.896624 20 C 5.192121 3.494933 3.581880 5.041266 12.115039 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732480 5.833798 4.842909 1.341949 8.896676 23 C 8.441599 7.955568 6.796504 2.303928 7.769449 24 C 8.857444 8.011277 6.991070 1.335947 6.853958 25 C 10.280553 9.321499 8.355856 2.435663 5.383672 26 C 11.270632 10.483964 9.437978 3.713745 4.829004 27 C 12.590892 11.707825 10.706639 4.855438 3.506360 28 C 13.002574 11.894534 11.009369 5.056437 2.591693 29 C 12.161921 10.889834 10.103834 4.214262 3.508034 30 C 10.792638 9.567368 8.752560 2.829887 4.828951 31 C 14.407078 13.246941 12.392105 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434182 33 H 2.151071 3.232179 2.132633 6.574540 13.992118 34 H 4.291794 4.220682 3.696652 5.770248 13.117508 35 H 6.712223 5.591915 6.049150 7.761979 14.317271 36 H 6.271097 4.752632 4.175316 2.554845 9.726228 37 H 9.156251 8.851445 7.640337 3.340646 7.706738 38 H 11.113728 10.541372 9.410469 4.073096 5.627620 39 H 13.385458 12.611192 11.562145 5.818471 3.488823 40 H 12.664001 11.238461 10.558004 4.853346 3.490832 41 H 10.203423 8.824261 8.115164 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772335 11.978527 43 H 3.976989 3.229433 2.076833 4.559668 11.819913 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177895 3.769913 2.560183 1.561687 0.000000 16 C 4.344719 3.973133 3.595999 2.563682 1.398170 17 C 4.845629 4.977196 4.736249 3.832180 2.395859 18 C 5.237750 5.729099 5.113542 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825362 5.510701 3.564630 2.565755 3.608863 23 C 8.804510 7.156605 5.616302 4.720523 5.829734 24 C 9.012891 7.592358 5.670559 4.786020 5.750355 25 C 10.377926 9.017943 6.991399 6.156783 7.027247 26 C 11.482004 9.981362 8.108476 7.287299 8.231231 27 C 12.749622 11.305179 9.345247 8.548280 9.428771 28 C 13.017844 11.747963 9.605640 8.834280 9.585290 29 C 12.061898 10.948843 8.689732 7.934470 8.579964 30 C 10.717963 9.578861 7.348142 6.561052 7.249262 31 C 14.392289 13.156248 10.978666 10.229296 10.939765 32 H 1.081783 3.132121 4.452899 5.275256 4.931267 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495383 3.750665 3.837863 2.795669 2.181849 35 H 6.026682 6.687191 6.189188 5.445186 3.883816 36 H 5.947937 5.246377 2.895133 2.195067 2.666981 37 H 9.627926 7.871388 6.526555 5.665853 6.792152 38 H 11.451960 9.813897 8.151110 7.331644 8.366274 39 H 13.615010 12.087502 10.224962 9.434117 10.358069 40 H 12.455945 11.492478 9.144178 8.431196 8.955902 41 H 10.017095 9.040669 6.715362 5.953413 6.518799 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541184 4.669932 4.969508 4.268214 2.992808 22 C 4.481036 5.646670 6.066902 5.478814 4.284276 23 C 6.414617 7.601885 8.201547 7.777126 6.647640 24 C 6.526749 7.604449 7.972071 7.378924 6.293458 25 C 7.832316 8.819837 9.068340 8.414734 7.409754 26 C 8.944843 9.968028 10.311489 9.730028 8.716880 27 C 10.171549 11.131166 11.384063 10.758477 9.803440 28 C 10.415770 11.274384 11.356373 10.634845 9.762451 29 C 9.484571 10.279705 10.246071 9.450751 8.620339 30 C 8.159921 9.012827 9.046596 8.269322 7.368935 31 C 11.775609 12.585874 12.607022 11.865912 11.047043 32 H 5.000529 5.241929 5.486752 5.394265 5.087047 33 H 4.300708 5.449004 6.348563 6.246558 5.236245 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849475 4.837428 3.896306 2.686478 37 H 7.271930 8.465376 9.144300 8.791250 7.676333 38 H 8.983131 10.074720 10.556823 10.065846 9.009080 39 H 11.048389 12.031713 12.345788 11.764350 10.798283 40 H 9.906728 10.604598 10.430585 9.569044 8.830635 41 H 7.503157 8.288320 8.207328 7.353797 6.492457 42 H 4.066165 5.018246 5.097705 4.181059 2.926679 43 H 4.459004 5.692814 6.155333 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548943 4.971854 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805806 9.843004 10.006238 11.351955 33 H 4.647362 5.272130 6.604453 7.213965 8.658960 34 H 3.873377 4.587915 6.222877 6.566120 7.934744 35 H 6.005541 7.060651 9.142095 8.880158 9.914673 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202791 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872809 5.057083 4.651610 3.403793 40 H 6.954509 6.191978 5.917820 4.623419 3.405013 41 H 4.477275 3.778329 4.072516 2.667565 2.149516 42 H 2.693496 3.888621 6.088775 5.900614 7.096784 43 H 2.770973 3.487060 5.207091 5.385777 6.700966 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487681 13.739095 13.958973 12.959260 11.629400 33 H 9.508126 10.859801 11.418605 10.730033 9.361361 34 H 8.930881 10.212516 10.597665 9.780830 8.437129 35 H 11.152600 12.179091 12.099153 10.973419 9.829076 36 H 6.252521 7.325335 7.314222 6.223268 4.923507 37 H 2.884886 4.218202 5.267036 5.308203 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300918 9.451902 9.560797 8.541511 7.253614 43 H 7.710260 8.960937 9.317980 8.508398 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837308 4.164441 0.000000 34 H 11.983935 5.223563 3.852241 0.000000 35 H 13.306138 6.127087 7.329624 4.260525 0.000000 36 H 8.631922 6.781920 5.425934 4.510730 5.821337 37 H 6.598481 10.682000 7.213101 6.970197 10.069023 38 H 4.576446 12.487354 9.237050 8.839070 11.425688 39 H 2.672267 14.623654 11.576054 11.020407 13.141262 40 H 2.674152 13.303225 11.360611 10.303517 11.100498 41 H 4.593663 10.882735 8.935302 7.895429 8.977385 42 H 10.884602 4.586778 3.829323 4.541473 6.136482 43 H 10.692816 5.131888 2.758351 4.519484 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607797 2.211026 0.000000 39 H 8.326331 4.659041 2.450596 0.000000 40 H 6.547825 6.333922 4.960889 4.306018 0.000000 41 H 4.114854 4.805122 4.303109 4.959284 2.478255 42 H 2.668562 7.062690 8.474468 10.385504 8.879461 43 H 3.314975 6.034972 7.673049 9.783360 9.040141 41 42 43 41 H 0.000000 42 H 6.513367 0.000000 43 H 6.670127 1.782829 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): 0.3167419 0.0585090 0.0553885 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 2805.6457741646 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2933 554. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1711 224. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000227 0.000000075 0.000000203 2 9 -0.000001530 -0.000000486 0.000000725 3 9 -0.000000552 -0.000000170 -0.000000442 4 8 -0.000000526 -0.000000168 -0.000000003 5 1 -0.000000552 -0.000000176 0.000000273 6 7 -0.000001550 -0.000000474 -0.000000707 7 7 -0.000001168 -0.000000414 -0.000000813 8 7 -0.000001049 -0.000000321 -0.000000690 9 7 0.000000516 0.000000154 0.000000075 10 7 0.000002546 0.000000826 0.000000489 11 6 -0.000001539 -0.000000509 -0.000000851 12 6 -0.000001027 -0.000000380 -0.000000601 13 6 -0.000000588 -0.000000205 -0.000000633 14 6 -0.000000511 -0.000000154 -0.000000192 15 6 -0.000000773 -0.000000274 -0.000000003 16 6 -0.000001042 -0.000000330 0.000000279 17 6 -0.000001290 -0.000000412 0.000000450 18 6 -0.000001295 -0.000000431 0.000000303 19 6 -0.000001046 -0.000000300 0.000000005 20 6 -0.000000839 -0.000000288 -0.000000130 21 6 -0.000000129 -0.000000056 -0.000000109 22 6 0.000000197 0.000000081 0.000000010 23 6 0.000000667 0.000000213 0.000000305 24 6 0.000000795 0.000000273 0.000000188 25 6 0.000001170 0.000000378 0.000000288 26 6 0.000001462 0.000000484 0.000000421 27 6 0.000001826 0.000000580 0.000000463 28 6 0.000001883 0.000000608 0.000000377 29 6 0.000001589 0.000000522 0.000000237 30 6 0.000001233 0.000000404 0.000000196 31 6 0.000002247 0.000000743 0.000000470 32 1 -0.000001808 -0.000000593 -0.000000921 33 1 -0.000000969 -0.000000321 -0.000000515 34 1 -0.000001045 -0.000000332 0.000000394 35 1 -0.000001467 -0.000000468 0.000000474 36 1 -0.000000082 -0.000000031 -0.000000241 37 1 0.000000843 0.000000283 0.000000426 38 1 0.000001427 0.000000464 0.000000474 39 1 0.000002047 0.000000671 0.000000580 40 1 0.000001638 0.000000534 0.000000193 41 1 0.000001005 0.000000325 0.000000091 42 1 -0.000000544 -0.000000186 -0.000000794 43 1 -0.000000396 -0.000000138 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002546 RMS 0.000000793 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 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= -2.18D-11 DEPred=-1.53D-12 R= 1.42D+01 Trust test= 1.42D+01 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.29636651D-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= 8.86365012D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 -0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 -0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 -0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00000 -0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 -0.00000 -0.00000 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 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-3.10806 -0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08536 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06273 -0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00000 -0.00000 0.08284 D72 -3.11796 -0.00000 0.00000 -0.00000 -0.00000 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00000 -0.00000 0.01649 D75 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09279 0.00000 0.00000 0.00002 0.00002 -3.09277 D80 0.04961 0.00000 0.00000 0.00002 0.00002 0.04962 D81 0.05909 0.00000 0.00000 0.00002 0.00002 0.05911 D82 -3.08169 0.00000 0.00000 0.00002 0.00002 -3.08168 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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 0.000011 0.000004 NO Predicted change in Energy=-6.623503D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200622 5.357082 7.722678 2 9 0 -0.350319 7.417683 1.470737 3 9 0 2.953036 10.149579 4.813955 4 8 0 2.730504 5.925538 5.047783 5 1 0 1.785853 5.732437 4.980416 6 7 0 5.157763 6.088612 1.631134 7 7 0 4.905918 8.150333 2.525108 8 7 0 4.746079 7.199308 3.470552 9 7 0 1.883074 7.727620 8.746274 10 7 0 -0.105856 9.147187 15.942167 11 6 0 5.151232 7.434025 1.443938 12 6 0 4.894556 5.980223 2.920184 13 6 0 4.414730 7.548948 4.827994 14 6 0 2.915049 7.316999 5.135231 15 6 0 2.014598 8.094482 4.123513 16 6 0 1.193861 7.391062 3.236682 17 6 0 0.433607 8.105366 2.323377 18 6 0 0.416643 9.500927 2.307402 19 6 0 1.256362 10.198356 3.160832 20 6 0 2.045562 9.486274 4.024504 21 6 0 2.563424 7.842090 6.471008 22 6 0 2.206539 7.121618 7.593470 23 6 0 1.769016 5.504592 9.340600 24 6 0 1.643027 6.851168 9.725541 25 6 0 1.270526 7.320971 11.068316 26 6 0 1.069471 6.427818 12.128650 27 6 0 0.715402 6.893327 13.384784 28 6 0 0.558103 8.269104 13.595893 29 6 0 0.758857 9.171604 12.542465 30 6 0 1.112173 8.695744 11.291213 31 6 0 0.191988 8.753357 14.890246 32 1 0 5.338810 7.900874 0.486274 33 1 0 4.803946 5.067559 3.491072 34 1 0 1.168696 6.308315 3.199108 35 1 0 -0.299750 9.996175 1.651391 36 1 0 2.577576 8.920124 6.596196 37 1 0 1.618266 4.621559 9.947179 38 1 0 1.190743 5.359529 11.987096 39 1 0 0.561475 6.197750 14.202232 40 1 0 0.636694 10.236133 12.709718 41 1 0 1.268856 9.385405 10.469544 42 1 0 4.668678 8.597134 4.970098 43 1 0 4.999615 6.932008 5.514446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059755 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440849 4.571781 0.966537 0.000000 6 N 6.810780 5.668432 5.610938 4.194243 4.765955 7 N 6.491194 5.410776 3.612417 4.005749 4.648609 8 N 5.287128 5.479071 3.704570 2.858792 3.632402 9 N 2.601545 7.616926 4.740658 4.200532 4.262851 10 N 9.340490 14.576462 11.584417 11.709464 11.636110 11 C 7.241710 5.501641 4.854207 4.595993 5.169899 12 C 5.541618 5.628135 4.973872 3.035258 3.737645 13 C 4.252734 5.830446 2.983292 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525699 3.617749 2.362372 2.463963 2.523067 16 C 5.027405 2.346010 3.632067 2.790900 2.478326 17 C 6.310932 1.347013 4.090148 4.177293 3.810410 18 C 7.048351 2.372372 3.624479 5.064292 4.818845 19 C 6.718631 3.629048 2.369366 4.898026 4.851359 20 C 5.545337 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802821 2.867426 2.393043 2.697614 22 C 1.769270 6.641764 4.177500 2.861060 2.989122 23 C 1.680986 8.371752 6.593051 4.419268 4.366165 24 C 2.560208 8.510944 6.059647 4.890891 4.877311 25 C 3.989390 9.733962 7.067453 6.350242 6.312806 26 C 4.673175 10.797534 8.420456 7.290403 7.217617 27 C 6.051890 11.973104 9.437653 8.631502 8.551428 28 C 6.758136 12.188912 9.294855 9.125887 9.064684 29 C 6.313447 11.264531 8.093251 8.402058 8.370613 30 C 5.006579 10.010698 6.888925 7.019505 7.004370 31 C 8.181890 13.496716 10.540610 10.550577 10.481941 32 H 8.287620 5.793862 5.429311 5.613607 6.125597 33 H 4.976706 6.014257 5.568018 2.731051 3.430611 34 H 4.736285 2.554481 4.532870 2.450176 1.971187 35 H 8.039500 2.585308 4.539378 6.106390 5.797552 36 H 3.755838 6.090996 2.197479 3.374687 3.660454 37 H 2.414237 9.140225 7.660980 5.190522 5.092236 38 H 4.382365 10.826111 8.803648 7.130588 7.041788 39 H 6.736331 12.822268 10.463090 9.411839 9.314371 40 H 7.149935 11.628953 8.228973 9.037173 9.019199 41 H 4.963955 9.352657 5.950303 6.595648 6.613773 42 H 4.915885 6.231129 2.319029 3.301511 4.064145 43 H 3.897568 6.723784 3.877105 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002197 6.929587 6.025708 0.000000 10 N 15.552049 14.357195 13.523191 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516783 12 C 1.320104 2.205808 1.345778 6.787176 14.304049 13 C 3.592297 2.430270 1.440379 4.668418 12.104334 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484969 3.304201 2.947657 4.639161 12.053427 16 C 4.470646 3.855152 3.565069 5.562724 12.891958 17 C 5.183063 4.477083 4.553500 6.595245 13.669231 18 C 5.880430 4.693090 5.039285 6.837698 13.649357 19 C 5.869489 4.232943 4.611761 6.139582 12.896632 20 C 5.192121 3.494933 3.581881 5.041268 12.115043 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732479 5.833797 4.842908 1.341949 8.896676 23 C 8.441596 7.955565 6.796501 2.303928 7.769449 24 C 8.857442 8.011274 6.991068 1.335947 6.853958 25 C 10.280551 9.321497 8.355854 2.435663 5.383671 26 C 11.270627 10.483958 9.437971 3.713744 4.829004 27 C 12.590886 11.707820 10.706633 4.855437 3.506360 28 C 13.002572 11.894532 11.009367 5.056437 2.591693 29 C 12.161922 10.889836 10.103835 4.214263 3.508034 30 C 10.792639 9.567370 8.752562 2.829888 4.828951 31 C 14.407075 13.246939 12.392103 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434181 33 H 2.151071 3.232179 2.132633 6.574539 13.992115 34 H 4.291790 4.220679 3.696650 5.770253 13.117516 35 H 6.712220 5.591913 6.049149 7.761986 14.317285 36 H 6.271098 4.752632 4.175316 2.554845 9.726229 37 H 9.156249 8.851443 7.640334 3.340646 7.706737 38 H 11.113719 10.541363 9.410459 4.073095 5.627621 39 H 13.385450 12.611185 11.562136 5.818470 3.488823 40 H 12.664005 11.238465 10.558008 4.853347 3.490832 41 H 10.203427 8.824266 8.115170 2.468840 5.647671 42 H 4.204827 2.496776 2.051474 4.772332 11.978524 43 H 3.976989 3.229433 2.076833 4.559665 11.819908 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560183 1.561687 0.000000 16 C 4.344717 3.973132 3.595998 2.563681 1.398169 17 C 4.845626 4.977195 4.736248 3.832179 2.395859 18 C 5.237747 5.729098 5.113542 4.359839 2.798180 19 C 5.075359 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650665 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423973 22 C 6.825361 5.510700 3.564628 2.565755 3.608865 23 C 8.804508 7.156603 5.616298 4.720523 5.829737 24 C 9.012889 7.592356 5.670556 4.786020 5.750358 25 C 10.377924 9.017941 6.991395 6.156783 7.027251 26 C 11.481998 9.981355 8.108468 7.287298 8.231236 27 C 12.749617 11.305173 9.345240 8.548279 9.428776 28 C 13.017842 11.747960 9.605637 8.834281 9.585294 29 C 12.061900 10.948845 8.689734 7.934471 8.579967 30 C 10.717965 9.578862 7.348144 6.561053 7.249263 31 C 14.392287 13.156245 10.978663 10.229296 10.939770 32 H 1.081783 3.132121 4.452899 5.275256 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164457 34 H 4.495379 3.750663 3.837861 2.795668 2.181849 35 H 6.026679 6.687190 6.189188 5.445186 3.883816 36 H 5.947938 5.246378 2.895133 2.195067 2.666982 37 H 9.627924 7.871385 6.526552 5.665853 6.792155 38 H 11.451951 9.813887 8.151098 7.331642 8.366280 39 H 13.615003 12.087494 10.224952 9.434116 10.358076 40 H 12.455949 11.492481 9.144183 8.431198 8.955903 41 H 10.017100 9.040675 6.715369 5.953415 6.518798 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541186 4.669933 4.969510 4.268216 2.992809 22 C 4.481040 5.646674 6.066906 5.478816 4.284277 23 C 6.414623 7.601892 8.201553 7.777131 6.647642 24 C 6.526755 7.604456 7.972078 7.378928 6.293461 25 C 7.832323 8.819845 9.068348 8.414739 7.409758 26 C 8.944853 9.968042 10.311503 9.730038 8.716885 27 C 10.171560 11.131180 11.384078 10.758487 9.803446 28 C 10.415777 11.274393 11.356383 10.634852 9.762455 29 C 9.484574 10.279709 10.246076 9.450754 8.620341 30 C 8.159923 9.012829 9.046599 8.269325 7.368936 31 C 11.775617 12.585884 12.607033 11.865920 11.047047 32 H 5.000526 5.241925 5.486749 5.394263 5.087047 33 H 4.300708 5.449004 6.348564 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941958 4.849476 4.837429 3.896307 2.686478 37 H 7.271935 8.465382 9.144306 8.791254 7.676335 38 H 8.983144 10.074738 10.556841 10.065858 9.009086 39 H 11.048402 12.031731 12.345806 11.764362 10.798289 40 H 9.906729 10.604598 10.430586 9.569045 8.830636 41 H 7.503154 8.288316 8.207324 7.353795 6.492456 42 H 4.066165 5.018246 5.097705 4.181059 2.926680 43 H 4.459003 5.692813 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471990 5.548943 4.971854 3.755162 2.420694 30 C 5.105804 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743638 6.621182 5.691925 4.221625 32 H 6.597217 7.805805 9.843002 10.006236 11.351953 33 H 4.647363 5.272129 6.604451 7.213963 8.658957 34 H 3.873378 4.587918 6.222883 6.566125 7.934751 35 H 6.005543 7.060655 9.142102 8.880166 9.914683 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202789 4.841565 2.712819 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954511 6.191979 5.917819 4.623419 3.405013 41 H 4.477277 3.778331 4.072515 2.667565 2.149516 42 H 2.693495 3.888619 6.088771 5.900610 7.096780 43 H 2.770973 3.487057 5.207085 5.385772 6.700960 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487676 13.739091 13.958971 12.959261 11.629402 33 H 9.508120 10.859795 11.418602 10.730034 9.361362 34 H 8.930892 10.212527 10.597672 9.780833 8.437131 35 H 11.152617 12.179109 12.099166 10.973424 9.829080 36 H 6.252520 7.325334 7.314223 6.223270 4.923509 37 H 2.884885 4.218201 5.267034 5.308201 4.319901 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300908 9.451893 9.560794 8.541513 7.253616 43 H 7.710248 8.960926 9.317974 8.508399 7.182897 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837305 4.164441 0.000000 34 H 11.983943 5.223559 3.852241 0.000000 35 H 13.306151 6.127083 7.329624 4.260525 0.000000 36 H 8.631923 6.781919 5.425935 4.510731 5.821338 37 H 6.598479 10.681998 7.213098 6.970203 10.069031 38 H 4.576446 12.487346 9.237039 8.839084 11.425710 39 H 2.672267 14.623647 11.576045 11.020421 13.141283 40 H 2.674152 13.303229 11.360615 10.303517 11.100499 41 H 4.593663 10.882740 8.935307 7.895426 8.977381 42 H 10.884598 4.586778 3.829323 4.541472 6.136481 43 H 10.692811 5.131888 2.758351 4.519483 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607794 2.211026 0.000000 39 H 8.326330 4.659040 2.450596 0.000000 40 H 6.547828 6.333920 4.960889 4.306018 0.000000 41 H 4.114858 4.805121 4.303109 4.959284 2.478255 42 H 2.668562 7.062687 8.474455 10.385493 8.879467 43 H 3.314976 6.034966 7.673030 9.783345 9.040147 41 42 43 41 H 0.000000 42 H 6.513376 0.000000 43 H 6.670136 1.782829 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): 0.3167422 0.0585090 0.0553885 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 2805.6456780914 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2989 859. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000203 0.000000095 0.000000243 2 9 -0.000001542 -0.000000499 0.000000701 3 9 -0.000000595 -0.000000192 -0.000000455 4 8 -0.000000550 -0.000000168 -0.000000011 5 1 -0.000000532 -0.000000178 0.000000274 6 7 -0.000001434 -0.000000542 -0.000000739 7 7 -0.000001286 -0.000000463 -0.000000794 8 7 -0.000000901 -0.000000288 -0.000000743 9 7 0.000000520 0.000000140 0.000000056 10 7 0.000002543 0.000000836 0.000000512 11 6 -0.000001544 -0.000000445 -0.000000788 12 6 -0.000001219 -0.000000343 -0.000000567 13 6 -0.000000571 -0.000000193 -0.000000637 14 6 -0.000000513 -0.000000134 -0.000000150 15 6 -0.000000786 -0.000000298 0.000000001 16 6 -0.000000991 -0.000000294 0.000000332 17 6 -0.000001296 -0.000000471 0.000000446 18 6 -0.000001361 -0.000000533 0.000000252 19 6 -0.000001025 -0.000000012 0.000000036 20 6 -0.000000728 -0.000000434 -0.000000090 21 6 -0.000000135 -0.000000052 -0.000000122 22 6 0.000000200 0.000000070 0.000000002 23 6 0.000000702 0.000000224 0.000000238 24 6 0.000000793 0.000000270 0.000000209 25 6 0.000001165 0.000000384 0.000000264 26 6 0.000001457 0.000000475 0.000000420 27 6 0.000001803 0.000000658 0.000000486 28 6 0.000001875 0.000000619 0.000000426 29 6 0.000001587 0.000000484 0.000000302 30 6 0.000001240 0.000000406 0.000000204 31 6 0.000002275 0.000000692 0.000000343 32 1 -0.000001801 -0.000000599 -0.000000934 33 1 -0.000000969 -0.000000326 -0.000000519 34 1 -0.000001053 -0.000000326 0.000000394 35 1 -0.000001479 -0.000000451 0.000000464 36 1 -0.000000081 -0.000000061 -0.000000236 37 1 0.000000847 0.000000292 0.000000412 38 1 0.000001411 0.000000467 0.000000476 39 1 0.000002042 0.000000669 0.000000563 40 1 0.000001650 0.000000525 0.000000182 41 1 0.000001016 0.000000329 0.000000087 42 1 -0.000000541 -0.000000203 -0.000000801 43 1 -0.000000396 -0.000000129 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002543 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000028 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 Trust test= 0.00D+00 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-7.78524046D-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= 8.86365010D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 -0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 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0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76029 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 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-3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08536 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09277 -0.00000 0.00000 -0.00005 -0.00005 -3.09282 D80 0.04962 -0.00000 0.00000 -0.00005 -0.00005 0.04958 D81 0.05911 -0.00000 0.00000 -0.00005 -0.00005 0.05906 D82 -3.08168 -0.00000 0.00000 -0.00005 -0.00005 -3.08172 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13515 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.120429D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200642 5.357081 7.722681 2 9 0 -0.350338 7.417659 1.470765 3 9 0 2.953032 10.149578 4.813951 4 8 0 2.730527 5.925537 5.047787 5 1 0 1.785877 5.732428 4.980420 6 7 0 5.157764 6.088626 1.631123 7 7 0 4.905911 8.150345 2.525098 8 7 0 4.746083 7.199320 3.470543 9 7 0 1.883084 7.727619 8.746274 10 7 0 -0.105875 9.147194 15.942156 11 6 0 5.151224 7.434038 1.443927 12 6 0 4.894563 5.980235 2.920174 13 6 0 4.414740 7.548958 4.827987 14 6 0 2.915063 7.316998 5.135232 15 6 0 2.014599 8.094474 4.123520 16 6 0 1.193858 7.391049 3.236697 17 6 0 0.433593 8.105348 2.323397 18 6 0 0.416620 9.500909 2.307421 19 6 0 1.256343 10.198345 3.160843 20 6 0 2.045555 9.486267 4.024508 21 6 0 2.563438 7.842089 6.471010 22 6 0 2.206554 7.121617 7.593471 23 6 0 1.769029 5.504591 9.340601 24 6 0 1.643034 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069414 6.427816 12.128634 27 6 0 0.715340 6.893326 13.384766 28 6 0 0.558093 8.269108 13.595887 29 6 0 0.758906 9.171610 12.542471 30 6 0 1.112226 8.695748 11.291222 31 6 0 0.191974 8.753362 14.890237 32 1 0 5.338795 7.900889 0.486262 33 1 0 4.803961 5.067571 3.491063 34 1 0 1.168697 6.308302 3.199125 35 1 0 -0.299782 9.996152 1.651417 36 1 0 2.577588 8.920123 6.596197 37 1 0 1.618284 4.621557 9.947181 38 1 0 1.190640 5.359523 11.987072 39 1 0 0.561366 6.197747 14.202204 40 1 0 0.636783 10.236142 12.709733 41 1 0 1.268954 9.385412 10.469562 42 1 0 4.668681 8.597145 4.970088 43 1 0 4.999633 6.932022 5.514436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059740 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951085 4.236356 0.000000 5 H 2.798733 4.440844 4.571781 0.966537 0.000000 6 N 6.810786 5.668441 5.610933 4.194242 4.765951 7 N 6.491199 5.410785 3.612412 4.005749 4.648607 8 N 5.287135 5.479077 3.704565 2.858791 3.632399 9 N 2.601545 7.616908 4.740659 4.200532 4.262850 10 N 9.340490 14.576427 11.584414 11.709464 11.636108 11 C 7.241715 5.501652 4.854201 4.595994 5.169896 12 C 5.541625 5.628140 4.973867 3.035256 3.737640 13 C 4.252741 5.830449 2.983289 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525693 3.617749 2.362372 2.463963 2.523065 16 C 5.027394 2.346010 3.632066 2.790900 2.478322 17 C 6.310919 1.347013 4.090147 4.177294 3.810406 18 C 7.048339 2.372372 3.624478 5.064292 4.818842 19 C 6.718623 3.629049 2.369366 4.898026 4.851358 20 C 5.545333 4.067068 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867426 2.393043 2.697615 22 C 1.769270 6.641752 4.177501 2.861060 2.989122 23 C 1.680986 8.371730 6.593051 4.419268 4.366162 24 C 2.560208 8.510920 6.059647 4.890891 4.877309 25 C 3.989391 9.733934 7.067453 6.350243 6.312804 26 C 4.673176 10.797484 8.420458 7.290403 7.217607 27 C 6.051891 11.973054 9.437654 8.631502 8.551419 28 C 6.758137 12.188880 9.294853 9.125887 9.064682 29 C 6.313447 11.264521 8.093246 8.402058 8.370619 30 C 5.006579 10.010693 6.888920 7.019505 7.004377 31 C 8.181891 13.496682 10.540607 10.550577 10.481939 32 H 8.287625 5.793875 5.429306 5.613607 6.125595 33 H 4.976713 6.014259 5.568013 2.731048 3.430605 34 H 4.736273 2.554480 4.532870 2.450178 1.971181 35 H 8.039486 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090993 2.197480 3.374687 3.660456 37 H 2.414236 9.140201 7.660980 5.190521 5.092232 38 H 4.382367 10.826044 8.803654 7.130589 7.041770 39 H 6.736331 12.822204 10.463093 9.411839 9.314356 40 H 7.149936 11.628957 8.228965 9.037173 9.019209 41 H 4.963955 9.352674 5.950295 6.595649 6.613787 42 H 4.915893 6.231132 2.319025 3.301511 4.064145 43 H 3.897581 6.723786 3.877102 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002200 6.929590 6.025713 0.000000 10 N 15.552055 14.357199 13.523197 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516786 12 C 1.320105 2.205808 1.345778 6.787179 14.304057 13 C 3.592297 2.430270 1.440379 4.668424 12.104341 14 C 4.337901 3.386848 2.477433 3.777991 11.369490 15 C 4.484970 3.304203 2.947658 4.639153 12.053415 16 C 4.470652 3.855158 3.565074 5.562711 12.891937 17 C 5.183069 4.477090 4.553505 6.595230 13.669201 18 C 5.880434 4.693095 5.039287 6.837683 13.649326 19 C 5.869490 4.232945 4.611762 6.139571 12.896609 20 C 5.192120 3.494933 3.581879 5.041262 12.115030 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833800 4.842911 1.341949 8.896675 23 C 8.441604 7.955572 6.796510 2.303928 7.769450 24 C 8.857449 8.011280 6.991075 1.335947 6.853958 25 C 10.280557 9.321502 8.355861 2.435663 5.383672 26 C 11.270643 10.483974 9.437990 3.713745 4.829004 27 C 12.590902 11.707834 10.706650 4.855438 3.506360 28 C 13.002579 11.894536 11.009373 5.056437 2.591693 29 C 12.161919 10.889830 10.103831 4.214261 3.508034 30 C 10.792635 9.567363 8.752556 2.829886 4.828951 31 C 14.407082 13.246943 12.392110 6.454477 1.162047 32 H 2.151227 2.099160 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574544 13.992124 34 H 4.291799 4.220687 3.696657 5.770240 13.117495 35 H 6.712226 5.591919 6.049152 7.761968 14.317247 36 H 6.271096 4.752630 4.175315 2.554845 9.726227 37 H 9.156256 8.851449 7.640342 3.340646 7.706741 38 H 11.113745 10.541388 9.410489 4.073098 5.627620 39 H 13.385472 12.611205 11.562160 5.818471 3.488823 40 H 12.663995 11.238451 10.557996 4.853345 3.490832 41 H 10.203414 8.824249 8.115153 2.468837 5.647671 42 H 4.204826 2.496775 2.051474 4.772338 11.978531 43 H 3.976989 3.229433 2.076833 4.559675 11.819922 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769912 2.560183 1.561687 0.000000 16 C 4.344724 3.973135 3.596001 2.563682 1.398169 17 C 4.845634 4.977198 4.736251 3.832180 2.395859 18 C 5.237753 5.729100 5.113543 4.359839 2.798179 19 C 5.075361 5.575573 4.446806 3.866745 2.434742 20 C 4.529484 4.650662 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423970 22 C 6.825364 5.510703 3.564633 2.565755 3.608859 23 C 8.804515 7.156611 5.616307 4.720524 5.829729 24 C 9.012895 7.592363 5.670564 4.786020 5.750349 25 C 10.377929 9.017948 6.991404 6.156783 7.027241 26 C 11.482013 9.981374 8.108490 7.287300 8.231220 27 C 12.749631 11.305191 9.345260 8.548280 9.428760 28 C 13.017847 11.747968 9.605645 8.834280 9.585283 29 C 12.061895 10.948842 8.689729 7.934469 8.579961 30 C 10.717959 9.578858 7.348138 6.561051 7.249259 31 C 14.392291 13.156253 10.978671 10.229295 10.939757 32 H 1.081783 3.132121 4.452899 5.275256 4.931268 33 H 3.148258 1.080315 2.845372 3.366177 4.164455 34 H 4.495389 3.750669 3.837865 2.795669 2.181849 35 H 6.026686 6.687193 6.189189 5.445186 3.883816 36 H 5.947936 5.246376 2.895131 2.195067 2.666981 37 H 9.627931 7.871393 6.526560 5.665853 6.792146 38 H 11.451976 9.813917 8.151131 7.331647 8.366261 39 H 13.615023 12.087518 10.224979 9.434118 10.358056 40 H 12.455936 11.492471 9.144169 8.431194 8.955902 41 H 10.017085 9.040660 6.715349 5.953410 6.518801 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541181 4.669929 4.969505 4.268213 2.992807 22 C 4.481030 5.646663 6.066895 5.478809 4.284273 23 C 6.414607 7.601873 8.201535 7.777119 6.647635 24 C 6.526739 7.604436 7.972059 7.378915 6.293453 25 C 7.832305 8.819822 9.068325 8.414723 7.409748 26 C 8.944822 9.968001 10.311463 9.730011 8.716871 27 C 10.171529 11.131139 11.384037 10.758459 9.803430 28 C 10.415757 11.274366 11.356355 10.634832 9.762444 29 C 9.484567 10.279699 10.246065 9.450745 8.620335 30 C 8.159919 9.012824 9.046592 8.269318 7.368932 31 C 11.775596 12.585855 12.607003 11.865898 11.047035 32 H 5.000534 5.241935 5.486756 5.394266 5.087046 33 H 4.300709 5.449005 6.348563 6.246557 5.236243 34 H 1.083690 2.129941 3.399043 3.891218 3.398470 35 H 3.395679 2.136477 1.090339 2.177332 3.375226 36 H 3.941956 4.849473 4.837426 3.896306 2.686478 37 H 7.271919 8.465363 9.144288 8.791242 7.676328 38 H 8.983104 10.074685 10.556790 10.065825 9.009069 39 H 11.048364 12.031679 12.345755 11.764328 10.798271 40 H 9.906730 10.604600 10.430586 9.569043 8.830633 41 H 7.503164 8.288329 8.207336 7.353802 6.492458 42 H 4.066167 5.018248 5.097706 4.181059 2.926679 43 H 4.459005 5.692815 6.155333 5.497316 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971855 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805807 9.843007 10.006240 11.351957 33 H 4.647362 5.272132 6.604460 7.213971 8.658966 34 H 3.873375 4.587908 6.222867 6.566110 7.934733 35 H 6.005538 7.060643 9.142081 8.880143 9.914656 36 H 1.085370 2.089700 4.455488 3.866104 4.926004 37 H 4.832071 3.483720 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712819 2.746668 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477272 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888624 6.088781 5.900619 7.096790 43 H 2.770974 3.487066 5.207101 5.385787 6.700975 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487690 13.739103 13.958974 12.959256 11.629396 33 H 9.508141 10.859814 11.418612 10.730032 9.361360 34 H 8.930860 10.212496 10.597653 9.780827 8.437127 35 H 11.152569 12.179059 12.099132 10.973411 9.829072 36 H 6.252523 7.325336 7.314221 6.223265 4.923503 37 H 2.884886 4.218203 5.267038 5.308205 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300933 9.451916 9.560802 8.541506 7.253607 43 H 7.710283 8.960958 9.317989 8.508396 7.182891 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837315 4.164441 0.000000 34 H 11.983922 5.223569 3.852244 0.000000 35 H 13.306115 6.127093 7.329625 4.260524 0.000000 36 H 8.631921 6.781918 5.425933 4.510729 5.821335 37 H 6.598483 10.682004 7.213108 6.970186 10.069009 38 H 4.576445 12.487368 9.237071 8.839042 11.425649 39 H 2.672267 14.623665 11.576072 11.020381 13.141221 40 H 2.674152 13.303216 11.360606 10.303519 11.100500 41 H 4.593662 10.882725 8.935294 7.895436 8.977395 42 H 10.884606 4.586777 3.829323 4.541476 6.136483 43 H 10.692825 5.131887 2.758352 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607800 2.211024 0.000000 39 H 8.326332 4.659042 2.450595 0.000000 40 H 6.547820 6.333925 4.960889 4.306018 0.000000 41 H 4.114848 4.805125 4.303109 4.959283 2.478254 42 H 2.668560 7.062696 8.474493 10.385523 8.879449 43 H 3.314974 6.034981 7.673083 9.783388 9.040131 41 42 43 41 H 0.000000 42 H 6.513350 0.000000 43 H 6.670110 1.782829 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): 0.3167416 0.0585091 0.0553886 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 2805.6459742967 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1379. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2615 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2654. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2586 1220. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000254 0.000000046 0.000000127 2 9 -0.000001520 -0.000000468 0.000000749 3 9 -0.000000595 -0.000000208 -0.000000498 4 8 -0.000000515 -0.000000204 -0.000000002 5 1 -0.000000556 -0.000000162 0.000000275 6 7 -0.000001614 -0.000000451 -0.000000665 7 7 -0.000001101 -0.000000380 -0.000000845 8 7 -0.000001133 -0.000000349 -0.000000640 9 7 0.000000517 0.000000192 0.000000075 10 7 0.000002543 0.000000830 0.000000498 11 6 -0.000001538 -0.000000523 -0.000000894 12 6 -0.000000917 -0.000000416 -0.000000644 13 6 -0.000000596 -0.000000203 -0.000000625 14 6 -0.000000504 -0.000000177 -0.000000176 15 6 -0.000000784 -0.000000160 -0.000000035 16 6 -0.000001088 -0.000000367 0.000000245 17 6 -0.000001294 -0.000000381 0.000000428 18 6 -0.000001225 -0.000000323 0.000000355 19 6 -0.000001043 -0.000000616 0.000000013 20 6 -0.000000857 -0.000000106 -0.000000119 21 6 -0.000000112 -0.000000041 -0.000000141 22 6 0.000000197 0.000000089 0.000000014 23 6 0.000000634 0.000000219 0.000000390 24 6 0.000000775 0.000000244 0.000000222 25 6 0.000001181 0.000000369 0.000000294 26 6 0.000001465 0.000000480 0.000000428 27 6 0.000001840 0.000000546 0.000000443 28 6 0.000001880 0.000000638 0.000000383 29 6 0.000001585 0.000000526 0.000000214 30 6 0.000001223 0.000000421 0.000000203 31 6 0.000002243 0.000000748 0.000000486 32 1 -0.000001812 -0.000000594 -0.000000914 33 1 -0.000000969 -0.000000309 -0.000000517 34 1 -0.000001041 -0.000000349 0.000000387 35 1 -0.000001462 -0.000000479 0.000000480 36 1 -0.000000086 -0.000000012 -0.000000242 37 1 0.000000840 0.000000262 0.000000446 38 1 0.000001440 0.000000460 0.000000469 39 1 0.000002053 0.000000666 0.000000589 40 1 0.000001632 0.000000536 0.000000190 41 1 0.000000999 0.000000324 0.000000083 42 1 -0.000000543 -0.000000170 -0.000000788 43 1 -0.000000397 -0.000000147 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002543 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000030 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= -3.23D-11 DEPred=-5.12D-12 R= 6.31D+00 Trust test= 6.31D+00 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.31192314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365014D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 -0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08158 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06680 0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15368 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 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2.09497 A64 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00001 -0.00001 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00001 -0.00001 -2.86444 D6 -0.76029 -0.00000 0.00000 -0.00001 -0.00001 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 -0.00000 -0.00000 3.10572 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 -0.00000 -0.00000 -1.31345 D24 2.85453 -0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00001 -0.00001 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00001 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0.00007 0.00007 0.05913 D82 -3.08172 0.00000 0.00000 0.00007 0.00007 -3.08166 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.001096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200614 5.357083 7.722676 2 9 0 -0.350312 7.417692 1.470725 3 9 0 2.953037 10.149580 4.813956 4 8 0 2.730495 5.925539 5.047782 5 1 0 1.785843 5.732440 4.980414 6 7 0 5.157762 6.088607 1.631138 7 7 0 4.905920 8.150328 2.525113 8 7 0 4.746077 7.199304 3.470556 9 7 0 1.883070 7.727621 8.746274 10 7 0 -0.105847 9.147184 15.942171 11 6 0 5.151234 7.434020 1.443942 12 6 0 4.894553 5.980218 2.920188 13 6 0 4.414726 7.548944 4.827997 14 6 0 2.915043 7.316999 5.135230 15 6 0 2.014597 8.094484 4.123510 16 6 0 1.193862 7.391067 3.236675 17 6 0 0.433613 8.105373 2.323368 18 6 0 0.416652 9.500935 2.307394 19 6 0 1.256369 10.198361 3.160827 20 6 0 2.045565 9.486277 4.024502 21 6 0 2.563417 7.842091 6.471007 22 6 0 2.206532 7.121619 7.593469 23 6 0 1.769010 5.504593 9.340599 24 6 0 1.643024 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068317 26 6 0 1.069494 6.427819 12.128656 27 6 0 0.715427 6.893327 13.384791 28 6 0 0.558107 8.269103 13.595896 29 6 0 0.758838 9.171601 12.542462 30 6 0 1.112152 8.695742 11.291210 31 6 0 0.191995 8.753354 14.890249 32 1 0 5.338815 7.900869 0.486279 33 1 0 4.803941 5.067554 3.491076 34 1 0 1.168695 6.308320 3.199101 35 1 0 -0.299736 9.996184 1.651380 36 1 0 2.577571 8.920124 6.596195 37 1 0 1.618259 4.621560 9.947179 38 1 0 1.190784 5.359531 11.987106 39 1 0 0.561518 6.197751 14.202243 40 1 0 0.636658 10.236129 12.709712 41 1 0 1.268818 9.385403 10.469536 42 1 0 4.668676 8.597129 4.970102 43 1 0 4.999607 6.932002 5.514450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059762 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798737 4.440850 4.571780 0.966537 0.000000 6 N 6.810778 5.668428 5.610940 4.194243 4.765957 7 N 6.491192 5.410773 3.612418 4.005749 4.648610 8 N 5.287125 5.479069 3.704571 2.858792 3.632403 9 N 2.601546 7.616933 4.740658 4.200532 4.262852 10 N 9.340489 14.576477 11.584418 11.709464 11.636112 11 C 7.241708 5.501636 4.854208 4.595993 5.169900 12 C 5.541616 5.628133 4.973874 3.035259 3.737648 13 C 4.252730 5.830445 2.983293 2.349550 3.199054 14 C 3.323637 4.909306 2.850996 1.406366 1.951894 15 C 4.525701 3.617749 2.362372 2.463963 2.523067 16 C 5.027410 2.346010 3.632067 2.790900 2.478328 17 C 6.310937 1.347013 4.090148 4.177293 3.810411 18 C 7.048356 2.372372 3.624479 5.064292 4.818846 19 C 6.718634 3.629048 2.369366 4.898025 4.851360 20 C 5.545339 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802823 2.867425 2.393043 2.697613 22 C 1.769270 6.641770 4.177500 2.861060 2.989122 23 C 1.680987 8.371762 6.593051 4.419268 4.366167 24 C 2.560208 8.510953 6.059647 4.890890 4.877313 25 C 3.989390 9.733974 7.067453 6.350242 6.312808 26 C 4.673175 10.797555 8.420455 7.290403 7.217622 27 C 6.051889 11.973125 9.437652 8.631502 8.551432 28 C 6.758136 12.188925 9.294856 9.125887 9.064685 29 C 6.313446 11.264536 8.093253 8.402058 8.370612 30 C 5.006579 10.010702 6.888927 7.019505 7.004367 31 C 8.181889 13.496730 10.540611 10.550577 10.481942 32 H 8.287618 5.793855 5.429312 5.613606 6.125598 33 H 4.976704 6.014257 5.568020 2.731053 3.430615 34 H 4.736290 2.554481 4.532870 2.450176 1.971189 35 H 8.039506 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197478 3.374687 3.660453 37 H 2.414237 9.140235 7.660980 5.190522 5.092238 38 H 4.382365 10.826138 8.803645 7.130588 7.041795 39 H 6.736330 12.822295 10.463089 9.411839 9.314377 40 H 7.149935 11.628952 8.228977 9.037173 9.019195 41 H 4.963955 9.352651 5.950306 6.595648 6.613767 42 H 4.915882 6.231128 2.319031 3.301511 4.064145 43 H 3.897563 6.723782 3.877106 2.525791 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929586 6.025707 0.000000 10 N 15.552046 14.357193 13.523188 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005695 15.516781 12 C 1.320104 2.205808 1.345778 6.787174 14.304046 13 C 3.592297 2.430270 1.440379 4.668416 12.104331 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484969 3.304200 2.947657 4.639164 12.053432 16 C 4.470644 3.855149 3.565068 5.562729 12.891967 17 C 5.183060 4.477080 4.553498 6.595252 13.669243 18 C 5.880428 4.693087 5.039283 6.837705 13.649370 19 C 5.869488 4.232941 4.611761 6.139587 12.896641 20 C 5.192121 3.494933 3.581881 5.041271 12.115049 21 C 5.764517 4.599175 3.765619 2.377565 9.926288 22 C 6.732478 5.833796 4.842906 1.341949 8.896676 23 C 8.441594 7.955563 6.796498 2.303928 7.769448 24 C 8.857440 8.011272 6.991064 1.335947 6.853958 25 C 10.280548 9.321495 8.355851 2.435663 5.383671 26 C 11.270620 10.483952 9.437963 3.713744 4.829004 27 C 12.590880 11.707813 10.706625 4.855437 3.506360 28 C 13.002570 11.894530 11.009364 5.056437 2.591693 29 C 12.161923 10.889838 10.103837 4.214263 3.508034 30 C 10.792641 9.567372 8.752564 2.829889 4.828951 31 C 14.407073 13.246937 12.392100 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955429 16.434180 33 H 2.151071 3.232179 2.132633 6.574538 13.992111 34 H 4.291787 4.220675 3.696647 5.770258 13.117525 35 H 6.712217 5.591910 6.049147 7.761994 14.317301 36 H 6.271098 4.752632 4.175317 2.554846 9.726230 37 H 9.156246 8.851440 7.640331 3.340646 7.706735 38 H 11.113709 10.541352 9.410446 4.073094 5.627621 39 H 13.385441 12.611176 11.562126 5.818470 3.488823 40 H 12.664009 11.238471 10.558013 4.853348 3.490832 41 H 10.203432 8.824273 8.115177 2.468842 5.647671 42 H 4.204827 2.496776 2.051474 4.772329 11.978520 43 H 3.976989 3.229433 2.076833 4.559660 11.819901 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769914 2.560183 1.561687 0.000000 16 C 4.344713 3.973132 3.595997 2.563681 1.398169 17 C 4.845622 4.977194 4.736248 3.832179 2.395859 18 C 5.237744 5.729098 5.113541 4.359839 2.798180 19 C 5.075357 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825360 5.510699 3.564626 2.565755 3.608867 23 C 8.804506 7.156600 5.616294 4.720523 5.829741 24 C 9.012887 7.592353 5.670552 4.786020 5.750361 25 C 10.377922 9.017938 6.991392 6.156783 7.027255 26 C 11.481992 9.981348 8.108459 7.287297 8.231243 27 C 12.749612 11.305166 9.345232 8.548278 9.428783 28 C 13.017840 11.747957 9.605633 8.834281 9.585299 29 C 12.061902 10.948846 8.689735 7.934473 8.579969 30 C 10.717967 9.578864 7.348146 6.561055 7.249265 31 C 14.392285 13.156242 10.978660 10.229297 10.939775 32 H 1.081783 3.132121 4.452899 5.275256 4.931264 33 H 3.148258 1.080315 2.845372 3.366181 4.164459 34 H 4.495375 3.750661 3.837859 2.795668 2.181848 35 H 6.026674 6.687190 6.189187 5.445186 3.883816 36 H 5.947938 5.246379 2.895134 2.195067 2.666982 37 H 9.627922 7.871382 6.526548 5.665853 6.792158 38 H 11.451941 9.813876 8.151084 7.331640 8.366288 39 H 13.614995 12.087484 10.224941 9.434115 10.358084 40 H 12.455953 11.492486 9.144188 8.431200 8.955904 41 H 10.017106 9.040681 6.715377 5.953417 6.518797 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541187 4.669935 4.969511 4.268217 2.992810 22 C 4.481044 5.646679 6.066911 5.478819 4.284279 23 C 6.414629 7.601900 8.201561 7.777136 6.647645 24 C 6.526761 7.604464 7.972086 7.378934 6.293464 25 C 7.832330 8.819855 9.068358 8.414747 7.409762 26 C 8.944866 9.968059 10.311519 9.730049 8.716891 27 C 10.171573 11.131198 11.384095 10.758499 9.803452 28 C 10.415785 11.274405 11.356395 10.634861 9.762460 29 C 9.484578 10.279713 10.246081 9.450759 8.620344 30 C 8.159926 9.012832 9.046602 8.269328 7.368938 31 C 11.775625 12.585896 12.607046 11.865929 11.047052 32 H 5.000522 5.241920 5.486744 5.394260 5.087046 33 H 4.300709 5.449004 6.348564 6.246560 5.236248 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837430 3.896308 2.686479 37 H 7.271942 8.465391 9.144314 8.791260 7.676338 38 H 8.983161 10.074760 10.556862 10.065871 9.009092 39 H 11.048418 12.031752 12.345827 11.764377 10.798297 40 H 9.906729 10.604598 10.430587 9.569047 8.830638 41 H 7.503151 8.288311 8.207320 7.353794 6.492456 42 H 4.066164 5.018245 5.097705 4.181060 2.926680 43 H 4.459002 5.692812 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726747 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621181 5.691925 4.221625 32 H 6.597216 7.805804 9.842999 10.006234 11.351951 33 H 4.647363 5.272129 6.604448 7.213961 8.658954 34 H 3.873380 4.587922 6.222890 6.566132 7.934758 35 H 6.005546 7.060661 9.142111 8.880176 9.914695 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943585 38 H 6.202787 4.841564 2.712818 2.746666 2.167436 39 H 8.153739 6.872809 5.057083 4.651609 3.403793 40 H 6.954513 6.191980 5.917818 4.623419 3.405013 41 H 4.477280 3.778332 4.072515 2.667565 2.149516 42 H 2.693495 3.888616 6.088767 5.900606 7.096776 43 H 2.770972 3.487053 5.207079 5.385766 6.700954 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487671 13.739085 13.958969 12.959263 11.629404 33 H 9.508112 10.859787 11.418599 10.730035 9.361364 34 H 8.930905 10.212540 10.597681 9.780836 8.437133 35 H 11.152638 12.179130 12.099180 10.973431 9.829084 36 H 6.252519 7.325334 7.314224 6.223272 4.923511 37 H 2.884884 4.218200 5.267032 5.308199 4.319899 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300898 9.451883 9.560790 8.541515 7.253619 43 H 7.710233 8.960913 9.317968 8.508400 7.182899 31 32 33 34 35 31 C 0.000000 32 H 15.319623 0.000000 33 H 12.837302 4.164441 0.000000 34 H 11.983951 5.223554 3.852241 0.000000 35 H 13.306167 6.127077 7.329625 4.260525 0.000000 36 H 8.631924 6.781919 5.425936 4.510732 5.821340 37 H 6.598477 10.681996 7.213095 6.970210 10.069040 38 H 4.576446 12.487337 9.237027 8.839102 11.425735 39 H 2.672267 14.623640 11.576035 11.020437 13.141310 40 H 2.674152 13.303234 11.360619 10.303517 11.100500 41 H 4.593662 10.882745 8.935313 7.895422 8.977377 42 H 10.884594 4.586778 3.829323 4.541471 6.136481 43 H 10.692804 5.131888 2.758350 4.519481 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607792 2.211026 0.000000 39 H 8.326328 4.659040 2.450596 0.000000 40 H 6.547831 6.333918 4.960889 4.306018 0.000000 41 H 4.114862 4.805119 4.303109 4.959284 2.478255 42 H 2.668563 7.062683 8.474438 10.385479 8.879473 43 H 3.314976 6.034960 7.673009 9.783328 9.040153 41 42 43 41 H 0.000000 42 H 6.513385 0.000000 43 H 6.670146 1.782829 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): 0.3167424 0.0585090 0.0553884 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 2805.6455585071 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2836 2590. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000201 0.000000080 0.000000178 2 9 -0.000001518 -0.000000483 0.000000723 3 9 -0.000000587 -0.000000209 -0.000000425 4 8 -0.000000515 -0.000000145 -0.000000023 5 1 -0.000000565 -0.000000182 0.000000277 6 7 -0.000001323 -0.000000487 -0.000000693 7 7 -0.000001412 -0.000000356 -0.000000855 8 7 -0.000000739 -0.000000318 -0.000000686 9 7 0.000000517 0.000000203 0.000000035 10 7 0.000002551 0.000000829 0.000000493 11 6 -0.000001534 -0.000000570 -0.000000745 12 6 -0.000001406 -0.000000365 -0.000000717 13 6 -0.000000599 -0.000000183 -0.000000627 14 6 -0.000000460 -0.000000171 -0.000000214 15 6 -0.000000791 -0.000000292 0.000000023 16 6 -0.000001008 -0.000000331 0.000000316 17 6 -0.000001281 -0.000000375 0.000000425 18 6 -0.000001260 -0.000000349 0.000000382 19 6 -0.000001091 -0.000000459 -0.000000005 20 6 -0.000000777 -0.000000209 -0.000000221 21 6 -0.000000114 -0.000000024 -0.000000199 22 6 0.000000161 0.000000003 0.000000118 23 6 0.000000717 0.000000219 0.000000259 24 6 0.000000804 0.000000248 0.000000255 25 6 0.000001146 0.000000415 0.000000254 26 6 0.000001459 0.000000467 0.000000401 27 6 0.000001794 0.000000636 0.000000503 28 6 0.000001888 0.000000589 0.000000398 29 6 0.000001601 0.000000513 0.000000281 30 6 0.000001256 0.000000380 0.000000179 31 6 0.000002244 0.000000723 0.000000434 32 1 -0.000001800 -0.000000597 -0.000000910 33 1 -0.000000975 -0.000000328 -0.000000498 34 1 -0.000001054 -0.000000331 0.000000410 35 1 -0.000001471 -0.000000483 0.000000482 36 1 -0.000000084 -0.000000011 -0.000000227 37 1 0.000000842 0.000000268 0.000000412 38 1 0.000001401 0.000000466 0.000000485 39 1 0.000002041 0.000000670 0.000000569 40 1 0.000001648 0.000000533 0.000000187 41 1 0.000001016 0.000000330 0.000000089 42 1 -0.000000536 -0.000000177 -0.000000804 43 1 -0.000000385 -0.000000136 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002551 RMS 0.000000794 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 0.000000028 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 DE= 8.50D-11 DEPred=-1.00D-11 R=-8.49D+00 Trust test=-8.49D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.46897103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365007D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 -0.00000 -0.00000 1.84575 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 -0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 -0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 -0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 -0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00001 0.00001 3.13744 D5 -2.86444 0.00000 0.00000 0.00001 0.00001 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10572 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31345 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 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0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00001 0.00001 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00001 -0.00001 -0.00020 D79 -3.09275 -0.00000 0.00000 -0.00007 -0.00007 -3.09283 D80 0.04964 -0.00000 0.00000 -0.00007 -0.00007 0.04957 D81 0.05913 -0.00000 0.00000 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0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.200562D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200645 5.357081 7.722681 2 9 0 -0.350340 7.417657 1.470769 3 9 0 2.953031 10.149579 4.813950 4 8 0 2.730530 5.925537 5.047787 5 1 0 1.785880 5.732427 4.980421 6 7 0 5.157764 6.088627 1.631122 7 7 0 4.905910 8.150346 2.525096 8 7 0 4.746084 7.199321 3.470541 9 7 0 1.883085 7.727618 8.746275 10 7 0 -0.105878 9.147196 15.942155 11 6 0 5.151224 7.434039 1.443925 12 6 0 4.894564 5.980237 2.920173 13 6 0 4.414741 7.548960 4.827986 14 6 0 2.915064 7.316998 5.135232 15 6 0 2.014599 8.094474 4.123520 16 6 0 1.193857 7.391048 3.236699 17 6 0 0.433591 8.105346 2.323400 18 6 0 0.416617 9.500907 2.307424 19 6 0 1.256341 10.198342 3.160844 20 6 0 2.045555 9.486267 4.024509 21 6 0 2.563440 7.842089 6.471010 22 6 0 2.206556 7.121616 7.593472 23 6 0 1.769032 5.504591 9.340601 24 6 0 1.643035 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069407 6.427815 12.128632 27 6 0 0.715331 6.893326 13.384764 28 6 0 0.558092 8.269109 13.595886 29 6 0 0.758912 9.171610 12.542472 30 6 0 1.112233 8.695749 11.291223 31 6 0 0.191971 8.753363 14.890236 32 1 0 5.338794 7.900890 0.486260 33 1 0 4.803963 5.067572 3.491063 34 1 0 1.168698 6.308301 3.199127 35 1 0 -0.299786 9.996150 1.651421 36 1 0 2.577589 8.920123 6.596197 37 1 0 1.618287 4.621556 9.947181 38 1 0 1.190627 5.359521 11.987069 39 1 0 0.561352 6.197747 14.202200 40 1 0 0.636795 10.236143 12.709734 41 1 0 1.268966 9.385412 10.469565 42 1 0 4.668682 8.597148 4.970087 43 1 0 4.999636 6.932025 5.514435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059738 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798732 4.440844 4.571781 0.966537 0.000000 6 N 6.810786 5.668443 5.610933 4.194242 4.765951 7 N 6.491200 5.410786 3.612411 4.005749 4.648606 8 N 5.287135 5.479078 3.704565 2.858791 3.632399 9 N 2.601545 7.616905 4.740660 4.200533 4.262850 10 N 9.340491 14.576422 11.584414 11.709464 11.636107 11 C 7.241716 5.501653 4.854201 4.595993 5.169896 12 C 5.541625 5.628140 4.973867 3.035255 3.737639 13 C 4.252742 5.830450 2.983288 2.349549 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525692 3.617749 2.362372 2.463963 2.523065 16 C 5.027393 2.346010 3.632066 2.790900 2.478322 17 C 6.310918 1.347013 4.090148 4.177294 3.810406 18 C 7.048338 2.372372 3.624478 5.064292 4.818842 19 C 6.718622 3.629048 2.369366 4.898026 4.851358 20 C 5.545332 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641750 4.177502 2.861061 2.989121 23 C 1.680987 8.371728 6.593053 4.419268 4.366161 24 C 2.560208 8.510918 6.059649 4.890891 4.877309 25 C 3.989391 9.733931 7.067454 6.350243 6.312803 26 C 4.673177 10.797478 8.420460 7.290404 7.217605 27 C 6.051892 11.973047 9.437655 8.631502 8.551417 28 C 6.758138 12.188876 9.294854 9.125887 9.064681 29 C 6.313447 11.264520 8.093246 8.402058 8.370618 30 C 5.006579 10.010692 6.888921 7.019505 7.004377 31 C 8.181891 13.496678 10.540608 10.550577 10.481938 32 H 8.287625 5.793877 5.429306 5.613607 6.125595 33 H 4.976713 6.014260 5.568013 2.731046 3.430604 34 H 4.736272 2.554480 4.532870 2.450178 1.971181 35 H 8.039485 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090993 2.197482 3.374687 3.660456 37 H 2.414236 9.140199 7.660981 5.190522 5.092232 38 H 4.382368 10.826036 8.803656 7.130590 7.041768 39 H 6.736332 12.822196 10.463095 9.411839 9.314354 40 H 7.149936 11.628957 8.228965 9.037173 9.019209 41 H 4.963955 9.352676 5.950295 6.595649 6.613788 42 H 4.915894 6.231132 2.319025 3.301511 4.064145 43 H 3.897582 6.723787 3.877102 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929591 6.025713 0.000000 10 N 15.552056 14.357200 13.523198 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005700 15.516787 12 C 1.320105 2.205808 1.345778 6.787180 14.304057 13 C 3.592297 2.430270 1.440379 4.668425 12.104343 14 C 4.337901 3.386848 2.477433 3.777991 11.369490 15 C 4.484971 3.304203 2.947658 4.639152 12.053413 16 C 4.470653 3.855159 3.565074 5.562710 12.891935 17 C 5.183071 4.477091 4.553505 6.595228 13.669198 18 C 5.880436 4.693096 5.039288 6.837681 13.649322 19 C 5.869491 4.232945 4.611762 6.139570 12.896606 20 C 5.192120 3.494933 3.581879 5.041261 12.115029 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833800 4.842912 1.341949 8.896675 23 C 8.441604 7.955573 6.796511 2.303928 7.769451 24 C 8.857449 8.011281 6.991076 1.335947 6.853958 25 C 10.280558 9.321504 8.355862 2.435663 5.383672 26 C 11.270645 10.483977 9.437993 3.713745 4.829004 27 C 12.590904 11.707836 10.706653 4.855438 3.506360 28 C 13.002579 11.894537 11.009374 5.056436 2.591693 29 C 12.161918 10.889830 10.103830 4.214261 3.508034 30 C 10.792635 9.567362 8.752555 2.829885 4.828951 31 C 14.407082 13.246944 12.392111 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574544 13.992125 34 H 4.291801 4.220688 3.696657 5.770239 13.117493 35 H 6.712228 5.591920 6.049153 7.761966 14.317242 36 H 6.271096 4.752631 4.175315 2.554845 9.726226 37 H 9.156257 8.851450 7.640343 3.340646 7.706742 38 H 11.113749 10.541392 9.410493 4.073098 5.627620 39 H 13.385474 12.611209 11.562164 5.818471 3.488823 40 H 12.663993 11.238450 10.557994 4.853344 3.490832 41 H 10.203412 8.824247 8.115151 2.468836 5.647671 42 H 4.204826 2.496775 2.051474 4.772339 11.978533 43 H 3.976989 3.229433 2.076833 4.559676 11.819924 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317389 3.257581 1.548301 0.000000 15 C 4.177896 3.769912 2.560183 1.561687 0.000000 16 C 4.344725 3.973135 3.596001 2.563682 1.398170 17 C 4.845636 4.977198 4.736251 3.832180 2.395859 18 C 5.237755 5.729100 5.113543 4.359839 2.798179 19 C 5.075362 5.575572 4.446806 3.866745 2.434741 20 C 4.529484 4.650662 3.164139 2.587562 1.395654 21 C 5.668748 4.637787 2.492542 1.477722 2.423970 22 C 6.825364 5.510704 3.564634 2.565756 3.608859 23 C 8.804515 7.156612 5.616309 4.720524 5.829728 24 C 9.012895 7.592364 5.670566 4.786021 5.750348 25 C 10.377930 9.017949 6.991405 6.156783 7.027240 26 C 11.482016 9.981377 8.108494 7.287301 8.231218 27 C 12.749633 11.305193 9.345263 8.548281 9.428759 28 C 13.017847 11.747969 9.605646 8.834280 9.585281 29 C 12.061894 10.948841 8.689728 7.934468 8.579960 30 C 10.717958 9.578857 7.348137 6.561050 7.249259 31 C 14.392292 13.156254 10.978672 10.229295 10.939756 32 H 1.081783 3.132121 4.452899 5.275257 4.931268 33 H 3.148258 1.080315 2.845372 3.366177 4.164455 34 H 4.495390 3.750669 3.837866 2.795669 2.181849 35 H 6.026688 6.687194 6.189190 5.445186 3.883816 36 H 5.947936 5.246376 2.895132 2.195067 2.666981 37 H 9.627931 7.871394 6.526562 5.665853 6.792146 38 H 11.451979 9.813921 8.151136 7.331649 8.366259 39 H 13.615026 12.087521 10.224983 9.434119 10.358054 40 H 12.455935 11.492469 9.144167 8.431193 8.955901 41 H 10.017083 9.040658 6.715346 5.953409 6.518801 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541181 4.669928 4.969505 4.268212 2.992807 22 C 4.481029 5.646661 6.066894 5.478808 4.284272 23 C 6.414606 7.601871 8.201534 7.777117 6.647635 24 C 6.526737 7.604434 7.972057 7.378914 6.293453 25 C 7.832303 8.819819 9.068322 8.414721 7.409748 26 C 8.944819 9.967997 10.311458 9.730007 8.716869 27 C 10.171526 11.131134 11.384032 10.758455 9.803429 28 C 10.415755 11.274363 11.356351 10.634829 9.762443 29 C 9.484566 10.279698 10.246063 9.450743 8.620334 30 C 8.159918 9.012823 9.046591 8.269318 7.368931 31 C 11.775593 12.585852 12.607000 11.865895 11.047033 32 H 5.000535 5.241937 5.486758 5.394267 5.087047 33 H 4.300709 5.449005 6.348564 6.246556 5.236243 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896305 2.686478 37 H 7.271918 8.465361 9.144286 8.791241 7.676328 38 H 8.983100 10.074679 10.556784 10.065821 9.009067 39 H 11.048359 12.031673 12.345749 11.764324 10.798270 40 H 9.906729 10.604600 10.430585 9.569042 8.830632 41 H 7.503165 8.288331 8.207337 7.353802 6.492458 42 H 4.066167 5.018248 5.097706 4.181059 2.926678 43 H 4.459006 5.692816 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403876 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971856 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805808 9.843008 10.006241 11.351958 33 H 4.647361 5.272132 6.604460 7.213972 8.658966 34 H 3.873374 4.587907 6.222865 6.566108 7.934731 35 H 6.005538 7.060642 9.142079 8.880140 9.914652 36 H 1.085371 2.089700 4.455488 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943589 38 H 6.202795 4.841569 2.712819 2.746668 2.167436 39 H 8.153743 6.872810 5.057084 4.651610 3.403793 40 H 6.954505 6.191977 5.917821 4.623419 3.405013 41 H 4.477271 3.778327 4.072517 2.667565 2.149516 42 H 2.693497 3.888625 6.088783 5.900621 7.096791 43 H 2.770975 3.487067 5.207103 5.385789 6.700977 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487692 13.739105 13.958975 12.959255 11.629395 33 H 9.508143 10.859816 11.418612 10.730031 9.361358 34 H 8.930857 10.212492 10.597650 9.780826 8.437127 35 H 11.152563 12.179053 12.099127 10.973409 9.829071 36 H 6.252523 7.325336 7.314221 6.223264 4.923503 37 H 2.884887 4.218204 5.267039 5.308206 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300937 9.451919 9.560804 8.541506 7.253607 43 H 7.710288 8.960962 9.317991 8.508395 7.182890 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837315 4.164441 0.000000 34 H 11.983920 5.223571 3.852244 0.000000 35 H 13.306110 6.127095 7.329625 4.260524 0.000000 36 H 8.631920 6.781919 5.425933 4.510729 5.821335 37 H 6.598484 10.682005 7.213108 6.970184 10.069007 38 H 4.576445 12.487371 9.237075 8.839037 11.425641 39 H 2.672267 14.623668 11.576075 11.020377 13.141213 40 H 2.674152 13.303215 11.360604 10.303519 11.100499 41 H 4.593662 10.882724 8.935291 7.895437 8.977397 42 H 10.884608 4.586777 3.829323 4.541476 6.136483 43 H 10.692827 5.131887 2.758352 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607801 2.211024 0.000000 39 H 8.326333 4.659043 2.450595 0.000000 40 H 6.547819 6.333926 4.960889 4.306018 0.000000 41 H 4.114847 4.805126 4.303109 4.959283 2.478254 42 H 2.668561 7.062698 8.474498 10.385528 8.879446 43 H 3.314974 6.034983 7.673090 9.783394 9.040128 41 42 43 41 H 0.000000 42 H 6.513347 0.000000 43 H 6.670106 1.782829 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): 0.3167415 0.0585091 0.0553886 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 2805.6459633491 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1942. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2949 936. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1942. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3182 1090. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000240 0.000000080 0.000000221 2 9 -0.000001548 -0.000000497 0.000000719 3 9 -0.000000544 -0.000000163 -0.000000459 4 8 -0.000000555 -0.000000176 0.000000010 5 1 -0.000000527 -0.000000169 0.000000273 6 7 -0.000001681 -0.000000488 -0.000000729 7 7 -0.000001028 -0.000000452 -0.000000788 8 7 -0.000001228 -0.000000335 -0.000000697 9 7 0.000000518 0.000000129 0.000000101 10 7 0.000002537 0.000000832 0.000000508 11 6 -0.000001538 -0.000000458 -0.000000908 12 6 -0.000000810 -0.000000377 -0.000000518 13 6 -0.000000570 -0.000000207 -0.000000619 14 6 -0.000000548 -0.000000182 -0.000000178 15 6 -0.000000770 -0.000000217 -0.000000027 16 6 -0.000001056 -0.000000331 0.000000260 17 6 -0.000001285 -0.000000450 0.000000467 18 6 -0.000001312 -0.000000467 0.000000251 19 6 -0.000000988 -0.000000219 0.000000049 20 6 -0.000000881 -0.000000329 -0.000000087 21 6 -0.000000134 -0.000000060 -0.000000045 22 6 0.000000227 0.000000122 -0.000000070 23 6 0.000000632 0.000000216 0.000000336 24 6 0.000000772 0.000000277 0.000000155 25 6 0.000001198 0.000000344 0.000000303 26 6 0.000001472 0.000000483 0.000000433 27 6 0.000001842 0.000000576 0.000000446 28 6 0.000001874 0.000000641 0.000000388 29 6 0.000001569 0.000000511 0.000000243 30 6 0.000001211 0.000000436 0.000000215 31 6 0.000002270 0.000000728 0.000000421 32 1 -0.000001812 -0.000000590 -0.000000935 33 1 -0.000000966 -0.000000309 -0.000000527 34 1 -0.000001043 -0.000000332 0.000000387 35 1 -0.000001477 -0.000000459 0.000000461 36 1 -0.000000084 -0.000000052 -0.000000253 37 1 0.000000848 0.000000292 0.000000435 38 1 0.000001443 0.000000463 0.000000465 39 1 0.000002055 0.000000669 0.000000579 40 1 0.000001633 0.000000528 0.000000185 41 1 0.000000997 0.000000323 0.000000087 42 1 -0.000000549 -0.000000198 -0.000000790 43 1 -0.000000405 -0.000000135 -0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002537 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000031 Search for a local minimum. Step number 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= -4.37D-11 DEPred=-1.20D-11 R= 3.64D+00 Trust test= 3.64D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.01238173D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44945 0.55055 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 0.00000 3.34344 R2 3.17660 0.00000 -0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49464 0.00000 -0.00000 0.00000 -0.00000 2.49464 R9 2.55208 0.00000 -0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 0.00000 2.54315 R12 2.72192 0.00000 -0.00000 0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 -0.00000 0.00000 2.53592 R14 2.52457 -0.00000 -0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 -0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 0.00000 2.05570 R20 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 -0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 -0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 0.00000 2.62008 R26 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 -0.00000 0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 -0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 0.00000 2.58818 R31 2.60917 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 1.78572 A5 1.91617 -0.00000 -0.00000 0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 -0.00000 0.00000 2.11302 A7 2.25323 0.00000 -0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 -0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 -0.00000 0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 -0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 -0.00000 0.00000 2.12135 A12 1.92512 -0.00000 -0.00000 0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 -0.00000 0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 -0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 0.00000 1.87895 A17 1.90908 -0.00000 -0.00000 0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 -0.00000 0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 -0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 -0.00000 0.00000 -0.00000 1.83691 A22 1.95695 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.242424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200628 5.357082 7.722678 2 9 0 -0.350324 7.417676 1.470745 3 9 0 2.953034 10.149579 4.813953 4 8 0 2.730511 5.925538 5.047784 5 1 0 1.785860 5.732434 4.980417 6 7 0 5.157763 6.088616 1.631131 7 7 0 4.905915 8.150336 2.525105 8 7 0 4.746080 7.199311 3.470549 9 7 0 1.883077 7.727620 8.746274 10 7 0 -0.105861 9.147189 15.942164 11 6 0 5.151230 7.434028 1.443935 12 6 0 4.894558 5.980227 2.920181 13 6 0 4.414733 7.548951 4.827992 14 6 0 2.915053 7.316999 5.135231 15 6 0 2.014598 8.094480 4.123515 16 6 0 1.193860 7.391058 3.236686 17 6 0 0.433603 8.105361 2.323382 18 6 0 0.416636 9.500922 2.307407 19 6 0 1.256356 10.198353 3.160835 20 6 0 2.045560 9.486273 4.024505 21 6 0 2.563428 7.842090 6.471008 22 6 0 2.206543 7.121618 7.593470 23 6 0 1.769020 5.504592 9.340600 24 6 0 1.643029 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069455 6.427817 12.128645 27 6 0 0.715384 6.893326 13.384779 28 6 0 0.558100 8.269105 13.595891 29 6 0 0.758871 9.171605 12.542467 30 6 0 1.112189 8.695745 11.291216 31 6 0 0.191984 8.753358 14.890243 32 1 0 5.338806 7.900878 0.486270 33 1 0 4.803950 5.067562 3.491070 34 1 0 1.168696 6.308312 3.199113 35 1 0 -0.299759 9.996169 1.651399 36 1 0 2.577579 8.920124 6.596196 37 1 0 1.618272 4.621558 9.947180 38 1 0 1.190713 5.359527 11.987089 39 1 0 0.561443 6.197749 14.202224 40 1 0 0.636719 10.236135 12.709722 41 1 0 1.268884 9.385407 10.469549 42 1 0 4.668679 8.597137 4.970095 43 1 0 4.999620 6.932012 5.514443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059751 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440847 4.571781 0.966537 0.000000 6 N 6.810781 5.668435 5.610937 4.194242 4.765954 7 N 6.491195 5.410779 3.612415 4.005749 4.648608 8 N 5.287130 5.479073 3.704569 2.858792 3.632401 9 N 2.601545 7.616921 4.740659 4.200532 4.262851 10 N 9.340490 14.576452 11.584416 11.709464 11.636110 11 C 7.241711 5.501644 4.854205 4.595993 5.169898 12 C 5.541620 5.628136 4.973871 3.035257 3.737644 13 C 4.252736 5.830447 2.983291 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525697 3.617749 2.362372 2.463963 2.523066 16 C 5.027402 2.346010 3.632066 2.790900 2.478325 17 C 6.310928 1.347013 4.090148 4.177293 3.810409 18 C 7.048347 2.372372 3.624479 5.064292 4.818844 19 C 6.718628 3.629048 2.369366 4.898026 4.851359 20 C 5.545336 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802820 2.867426 2.393043 2.697614 22 C 1.769270 6.641761 4.177501 2.861060 2.989122 23 C 1.680987 8.371746 6.593051 4.419268 4.366164 24 C 2.560208 8.510937 6.059648 4.890891 4.877311 25 C 3.989390 9.733954 7.067453 6.350243 6.312806 26 C 4.673176 10.797520 8.420457 7.290403 7.217614 27 C 6.051890 11.973090 9.437654 8.631502 8.551426 28 C 6.758137 12.188903 9.294855 9.125887 9.064683 29 C 6.313447 11.264529 8.093250 8.402058 8.370615 30 C 5.006579 10.010697 6.888924 7.019505 7.004372 31 C 8.181890 13.496706 10.540609 10.550577 10.481940 32 H 8.287621 5.793865 5.429309 5.613607 6.125597 33 H 4.976708 6.014258 5.568016 2.731050 3.430610 34 H 4.736282 2.554481 4.532870 2.450177 1.971185 35 H 8.039496 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197480 3.374687 3.660454 37 H 2.414237 9.140219 7.660980 5.190522 5.092235 38 H 4.382366 10.826092 8.803650 7.130589 7.041783 39 H 6.736331 12.822250 10.463092 9.411839 9.314366 40 H 7.149936 11.628954 8.228971 9.037173 9.019202 41 H 4.963955 9.352662 5.950301 6.595649 6.613777 42 H 4.915887 6.231130 2.319028 3.301511 4.064145 43 H 3.897572 6.723784 3.877104 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929588 6.025710 0.000000 10 N 15.552051 14.357196 13.523193 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516784 12 C 1.320104 2.205808 1.345778 6.787177 14.304051 13 C 3.592297 2.430270 1.440379 4.668420 12.104336 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639159 12.053423 16 C 4.470648 3.855153 3.565071 5.562720 12.891953 17 C 5.183065 4.477085 4.553501 6.595241 13.669222 18 C 5.880431 4.693091 5.039285 6.837694 13.649349 19 C 5.869489 4.232943 4.611761 6.139579 12.896625 20 C 5.192121 3.494933 3.581880 5.041267 12.115040 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732480 5.833798 4.842909 1.341949 8.896676 23 C 8.441598 7.955567 6.796504 2.303928 7.769449 24 C 8.857444 8.011276 6.991070 1.335947 6.853958 25 C 10.280553 9.321499 8.355856 2.435663 5.383671 26 C 11.270631 10.483963 9.437977 3.713745 4.829004 27 C 12.590891 11.707824 10.706638 4.855438 3.506360 28 C 13.002574 11.894533 11.009368 5.056437 2.591693 29 C 12.161921 10.889834 10.103834 4.214262 3.508034 30 C 10.792638 9.567368 8.752560 2.829887 4.828951 31 C 14.407077 13.246940 12.392105 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574540 13.992117 34 H 4.291793 4.220681 3.696652 5.770249 13.117510 35 H 6.712222 5.591914 6.049150 7.761981 14.317274 36 H 6.271097 4.752631 4.175316 2.554845 9.726228 37 H 9.156251 8.851444 7.640337 3.340646 7.706738 38 H 11.113727 10.541370 9.410467 4.073096 5.627620 39 H 13.385456 12.611191 11.562143 5.818471 3.488823 40 H 12.664002 11.238461 10.558005 4.853347 3.490832 41 H 10.203423 8.824261 8.115165 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772334 11.978526 43 H 3.976989 3.229433 2.076833 4.559668 11.819911 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560183 1.561687 0.000000 16 C 4.344719 3.973133 3.595999 2.563682 1.398170 17 C 4.845628 4.977196 4.736249 3.832180 2.395859 18 C 5.237749 5.729099 5.113542 4.359839 2.798179 19 C 5.075359 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825362 5.510701 3.564630 2.565755 3.608863 23 C 8.804510 7.156605 5.616301 4.720523 5.829735 24 C 9.012891 7.592358 5.670558 4.786020 5.750356 25 C 10.377926 9.017943 6.991398 6.156783 7.027248 26 C 11.482003 9.981361 8.108475 7.287299 8.231232 27 C 12.749621 11.305178 9.345246 8.548279 9.428772 28 C 13.017843 11.747963 9.605639 8.834280 9.585291 29 C 12.061898 10.948844 8.689732 7.934471 8.579965 30 C 10.717963 9.578861 7.348142 6.561053 7.249262 31 C 14.392288 13.156247 10.978666 10.229296 10.939766 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495382 3.750665 3.837862 2.795669 2.181849 35 H 6.026681 6.687191 6.189188 5.445186 3.883816 36 H 5.947937 5.246377 2.895133 2.195067 2.666982 37 H 9.627926 7.871388 6.526554 5.665853 6.792152 38 H 11.451958 9.813896 8.151107 7.331644 8.366275 39 H 13.615009 12.087501 10.224960 9.434117 10.358070 40 H 12.455945 11.492478 9.144179 8.431197 8.955903 41 H 10.017095 9.040670 6.715363 5.953414 6.518799 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541184 4.669932 4.969508 4.268215 2.992809 22 C 4.481037 5.646671 6.066903 5.478814 4.284276 23 C 6.414619 7.601887 8.201549 7.777127 6.647640 24 C 6.526751 7.604450 7.972073 7.378925 6.293459 25 C 7.832318 8.819839 9.068342 8.414735 7.409755 26 C 8.944845 9.968031 10.311492 9.730030 8.716881 27 C 10.171552 11.131169 11.384066 10.758479 9.803442 28 C 10.415771 11.274386 11.356375 10.634846 9.762452 29 C 9.484572 10.279706 10.246073 9.450752 8.620340 30 C 8.159922 9.012828 9.046597 8.269323 7.368935 31 C 11.775611 12.585876 12.607025 11.865914 11.047044 32 H 5.000528 5.241927 5.486751 5.394263 5.087047 33 H 4.300709 5.449004 6.348564 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941958 4.849475 4.837428 3.896307 2.686478 37 H 7.271931 8.465377 9.144301 8.791251 7.676334 38 H 8.983133 10.074723 10.556827 10.065848 9.009081 39 H 11.048391 12.031716 12.345792 11.764353 10.798285 40 H 9.906729 10.604598 10.430586 9.569045 8.830635 41 H 7.503157 8.288320 8.207328 7.353798 6.492457 42 H 4.066165 5.018246 5.097705 4.181059 2.926679 43 H 4.459004 5.692814 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165190 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805806 9.843003 10.006237 11.351954 33 H 4.647362 5.272130 6.604453 7.213965 8.658960 34 H 3.873377 4.587915 6.222879 6.566121 7.934746 35 H 6.005542 7.060652 9.142096 8.880160 9.914676 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202790 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872809 5.057083 4.651609 3.403793 40 H 6.954510 6.191979 5.917820 4.623419 3.405013 41 H 4.477276 3.778330 4.072516 2.667565 2.149516 42 H 2.693496 3.888620 6.088774 5.900613 7.096783 43 H 2.770973 3.487059 5.207090 5.385776 6.700965 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487680 13.739094 13.958972 12.959260 11.629400 33 H 9.508126 10.859800 11.418605 10.730033 9.361362 34 H 8.930883 10.212518 10.597667 9.780831 8.437130 35 H 11.152604 12.179095 12.099156 10.973421 9.829078 36 H 6.252521 7.325335 7.314223 6.223268 4.923507 37 H 2.884885 4.218202 5.267035 5.308202 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300916 9.451900 9.560796 8.541511 7.253614 43 H 7.710258 8.960935 9.317979 8.508398 7.182895 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837308 4.164441 0.000000 34 H 11.983937 5.223561 3.852242 0.000000 35 H 13.306141 6.127085 7.329625 4.260525 0.000000 36 H 8.631922 6.781919 5.425935 4.510730 5.821338 37 H 6.598480 10.682000 7.213101 6.970198 10.069025 38 H 4.576446 12.487352 9.237048 8.839072 11.425693 39 H 2.672267 14.623653 11.576053 11.020409 13.141266 40 H 2.674152 13.303226 11.360612 10.303518 11.100500 41 H 4.593662 10.882736 8.935303 7.895429 8.977386 42 H 10.884601 4.586778 3.829323 4.541473 6.136482 43 H 10.692815 5.131888 2.758351 4.519484 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607796 2.211025 0.000000 39 H 8.326330 4.659041 2.450596 0.000000 40 H 6.547826 6.333922 4.960889 4.306018 0.000000 41 H 4.114855 4.805122 4.303109 4.959284 2.478255 42 H 2.668562 7.062690 8.474466 10.385501 8.879461 43 H 3.314975 6.034971 7.673045 9.783357 9.040142 41 42 43 41 H 0.000000 42 H 6.513368 0.000000 43 H 6.670128 1.782829 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): 0.3167420 0.0585090 0.0553885 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 2805.6457531250 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1918 43. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1951 1834. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 Conv=0.58D-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 0.000000221 0.000000079 0.000000202 2 9 -0.000001534 -0.000000489 0.000000719 3 9 -0.000000557 -0.000000176 -0.000000437 4 8 -0.000000524 -0.000000158 -0.000000003 5 1 -0.000000557 -0.000000181 0.000000275 6 7 -0.000001487 -0.000000488 -0.000000727 7 7 -0.000001234 -0.000000438 -0.000000804 8 7 -0.000000968 -0.000000304 -0.000000704 9 7 0.000000514 0.000000182 0.000000072 10 7 0.000002548 0.000000825 0.000000483 11 6 -0.000001538 -0.000000502 -0.000000827 12 6 -0.000001130 -0.000000355 -0.000000596 13 6 -0.000000587 -0.000000203 -0.000000644 14 6 -0.000000488 -0.000000151 -0.000000218 15 6 -0.000000786 -0.000000280 0.000000003 16 6 -0.000001025 -0.000000331 0.000000302 17 6 -0.000001278 -0.000000398 0.000000444 18 6 -0.000001280 -0.000000389 0.000000328 19 6 -0.000001063 -0.000000366 -0.000000001 20 6 -0.000000834 -0.000000267 -0.000000161 21 6 -0.000000119 -0.000000039 -0.000000153 22 6 0.000000183 0.000000034 0.000000051 23 6 0.000000680 0.000000219 0.000000292 24 6 0.000000790 0.000000249 0.000000212 25 6 0.000001168 0.000000390 0.000000275 26 6 0.000001459 0.000000475 0.000000412 27 6 0.000001814 0.000000580 0.000000469 28 6 0.000001885 0.000000599 0.000000384 29 6 0.000001599 0.000000529 0.000000237 30 6 0.000001245 0.000000398 0.000000184 31 6 0.000002238 0.000000750 0.000000491 32 1 -0.000001805 -0.000000596 -0.000000924 33 1 -0.000000970 -0.000000327 -0.000000512 34 1 -0.000001049 -0.000000328 0.000000396 35 1 -0.000001468 -0.000000476 0.000000480 36 1 -0.000000083 -0.000000021 -0.000000235 37 1 0.000000844 0.000000281 0.000000423 38 1 0.000001416 0.000000464 0.000000475 39 1 0.000002042 0.000000669 0.000000577 40 1 0.000001643 0.000000540 0.000000193 41 1 0.000001011 0.000000326 0.000000092 42 1 -0.000000543 -0.000000189 -0.000000794 43 1 -0.000000393 -0.000000138 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002548 RMS 0.000000792 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 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= 6.82D-12 DEPred=-1.24D-11 R=-5.49D-01 Trust test=-5.49D-01 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.74481071D-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= 8.86365011D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 -0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 -0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 -0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 -0.00000 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2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 -0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00000 0.00000 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 -0.00000 0.00000 0.00000 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0.00000 0.00000 -3.10806 D64 0.08536 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06273 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 0.00000 0.00000 0.00000 0.00000 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01650 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09279 -0.00000 0.00000 -0.00003 -0.00003 -3.09282 D80 0.04961 -0.00000 0.00000 -0.00003 -0.00003 0.04958 D81 0.05910 -0.00000 0.00000 -0.00003 -0.00003 0.05906 D82 -3.08169 -0.00000 0.00000 -0.00003 -0.00003 -3.08172 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13515 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.228080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200642 5.357081 7.722681 2 9 0 -0.350337 7.417660 1.470764 3 9 0 2.953032 10.149578 4.813951 4 8 0 2.730526 5.925536 5.047786 5 1 0 1.785876 5.732428 4.980421 6 7 0 5.157764 6.088626 1.631123 7 7 0 4.905911 8.150345 2.525098 8 7 0 4.746083 7.199319 3.470543 9 7 0 1.883083 7.727618 8.746275 10 7 0 -0.105874 9.147195 15.942157 11 6 0 5.151224 7.434038 1.443927 12 6 0 4.894564 5.980235 2.920174 13 6 0 4.414740 7.548958 4.827987 14 6 0 2.915062 7.316998 5.135232 15 6 0 2.014599 8.094475 4.123519 16 6 0 1.193858 7.391049 3.236696 17 6 0 0.433593 8.105349 2.323396 18 6 0 0.416621 9.500910 2.307421 19 6 0 1.256344 10.198344 3.160843 20 6 0 2.045556 9.486268 4.024508 21 6 0 2.563438 7.842089 6.471010 22 6 0 2.206553 7.121616 7.593471 23 6 0 1.769029 5.504591 9.340601 24 6 0 1.643034 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068314 26 6 0 1.069416 6.427816 12.128635 27 6 0 0.715342 6.893326 13.384767 28 6 0 0.558094 8.269108 13.595887 29 6 0 0.758904 9.171610 12.542471 30 6 0 1.112225 8.695748 11.291222 31 6 0 0.191974 8.753363 14.890237 32 1 0 5.338795 7.900889 0.486262 33 1 0 4.803962 5.067571 3.491063 34 1 0 1.168697 6.308303 3.199124 35 1 0 -0.299781 9.996153 1.651417 36 1 0 2.577587 8.920123 6.596197 37 1 0 1.618283 4.621557 9.947181 38 1 0 1.190644 5.359523 11.987073 39 1 0 0.561370 6.197748 14.202205 40 1 0 0.636780 10.236142 12.709732 41 1 0 1.268950 9.385411 10.469562 42 1 0 4.668681 8.597145 4.970089 43 1 0 4.999632 6.932021 5.514436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059741 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440845 4.571781 0.966537 0.000000 6 N 6.810786 5.668441 5.610933 4.194242 4.765952 7 N 6.491199 5.410785 3.612411 4.005749 4.648607 8 N 5.287135 5.479077 3.704565 2.858792 3.632400 9 N 2.601545 7.616908 4.740659 4.200533 4.262850 10 N 9.340491 14.576428 11.584414 11.709465 11.636108 11 C 7.241715 5.501651 4.854201 4.595994 5.169897 12 C 5.541625 5.628140 4.973867 3.035257 3.737641 13 C 4.252741 5.830449 2.983289 2.349550 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525694 3.617749 2.362372 2.463963 2.523065 16 C 5.027395 2.346010 3.632066 2.790900 2.478323 17 C 6.310920 1.347013 4.090148 4.177294 3.810406 18 C 7.048340 2.372372 3.624479 5.064292 4.818842 19 C 6.718623 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641752 4.177502 2.861061 2.989122 23 C 1.680987 8.371731 6.593052 4.419269 4.366162 24 C 2.560208 8.510921 6.059648 4.890891 4.877309 25 C 3.989391 9.733936 7.067454 6.350243 6.312804 26 C 4.673176 10.797486 8.420459 7.290404 7.217607 27 C 6.051891 11.973056 9.437655 8.631502 8.551419 28 C 6.758137 12.188881 9.294854 9.125887 9.064682 29 C 6.313447 11.264522 8.093247 8.402058 8.370618 30 C 5.006579 10.010693 6.888921 7.019506 7.004376 31 C 8.181891 13.496683 10.540608 10.550578 10.481938 32 H 8.287625 5.793874 5.429305 5.613607 6.125595 33 H 4.976714 6.014260 5.568014 2.731049 3.430607 34 H 4.736274 2.554480 4.532870 2.450178 1.971182 35 H 8.039487 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414236 9.140203 7.660981 5.190522 5.092233 38 H 4.382367 10.826047 8.803654 7.130590 7.041771 39 H 6.736332 12.822206 10.463094 9.411839 9.314357 40 H 7.149936 11.628957 8.228966 9.037174 9.019208 41 H 4.963955 9.352673 5.950296 6.595649 6.613786 42 H 4.915892 6.231132 2.319026 3.301511 4.064145 43 H 3.897580 6.723786 3.877103 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929590 6.025713 0.000000 10 N 15.552055 14.357199 13.523197 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516786 12 C 1.320105 2.205808 1.345778 6.787180 14.304057 13 C 3.592297 2.430270 1.440379 4.668424 12.104341 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484970 3.304203 2.947658 4.639154 12.053415 16 C 4.470652 3.855158 3.565074 5.562712 12.891938 17 C 5.183069 4.477090 4.553505 6.595230 13.669203 18 C 5.880434 4.693094 5.039288 6.837683 13.649327 19 C 5.869490 4.232944 4.611762 6.139571 12.896610 20 C 5.192120 3.494932 3.581879 5.041262 12.115031 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833800 4.842911 1.341949 8.896676 23 C 8.441604 7.955572 6.796510 2.303928 7.769450 24 C 8.857449 8.011280 6.991075 1.335947 6.853958 25 C 10.280557 9.321502 8.355861 2.435663 5.383672 26 C 11.270643 10.483974 9.437990 3.713745 4.829004 27 C 12.590902 11.707834 10.706650 4.855438 3.506360 28 C 13.002579 11.894536 11.009373 5.056437 2.591693 29 C 12.161919 10.889830 10.103831 4.214261 3.508034 30 C 10.792636 9.567363 8.752556 2.829886 4.828951 31 C 14.407082 13.246943 12.392110 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434183 33 H 2.151071 3.232179 2.132633 6.574544 13.992125 34 H 4.291799 4.220686 3.696656 5.770241 13.117496 35 H 6.712226 5.591919 6.049152 7.761969 14.317248 36 H 6.271096 4.752630 4.175315 2.554845 9.726227 37 H 9.156257 8.851449 7.640343 3.340646 7.706741 38 H 11.113745 10.541388 9.410488 4.073098 5.627620 39 H 13.385472 12.611205 11.562160 5.818471 3.488823 40 H 12.663995 11.238451 10.557996 4.853345 3.490832 41 H 10.203415 8.824249 8.115154 2.468837 5.647671 42 H 4.204827 2.496776 2.051474 4.772338 11.978531 43 H 3.976989 3.229433 2.076833 4.559675 11.819922 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344723 3.973136 3.596001 2.563682 1.398170 17 C 4.845634 4.977199 4.736251 3.832180 2.395859 18 C 5.237753 5.729100 5.113543 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423971 22 C 6.825364 5.510704 3.564633 2.565756 3.608860 23 C 8.804515 7.156612 5.616308 4.720524 5.829730 24 C 9.012895 7.592363 5.670564 4.786021 5.750350 25 C 10.377929 9.017948 6.991404 6.156783 7.027241 26 C 11.482013 9.981374 8.108490 7.287300 8.231221 27 C 12.749631 11.305191 9.345260 8.548281 9.428761 28 C 13.017847 11.747968 9.605644 8.834280 9.585283 29 C 12.061895 10.948842 8.689729 7.934469 8.579961 30 C 10.717959 9.578859 7.348138 6.561051 7.249260 31 C 14.392291 13.156253 10.978671 10.229295 10.939758 32 H 1.081783 3.132121 4.452899 5.275256 4.931267 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495389 3.750669 3.837865 2.795669 2.181849 35 H 6.026686 6.687193 6.189190 5.445186 3.883816 36 H 5.947936 5.246376 2.895132 2.195067 2.666981 37 H 9.627931 7.871394 6.526561 5.665854 6.792147 38 H 11.451975 9.813917 8.151131 7.331648 8.366262 39 H 13.615022 12.087518 10.224979 9.434119 10.358057 40 H 12.455937 11.492472 9.144170 8.431194 8.955901 41 H 10.017085 9.040661 6.715349 5.953410 6.518801 42 H 3.744260 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541182 4.669929 4.969505 4.268213 2.992807 22 C 4.481031 5.646663 6.066896 5.478809 4.284273 23 C 6.414608 7.601874 8.201537 7.777119 6.647636 24 C 6.526740 7.604437 7.972060 7.378915 6.293454 25 C 7.832306 8.819823 9.068326 8.414724 7.409749 26 C 8.944824 9.968003 10.311464 9.730012 8.716872 27 C 10.171531 11.131141 11.384038 10.758460 9.803431 28 C 10.415758 11.274368 11.356356 10.634832 9.762444 29 C 9.484567 10.279700 10.246065 9.450745 8.620335 30 C 8.159919 9.012824 9.046592 8.269318 7.368932 31 C 11.775597 12.585857 12.607004 11.865899 11.047035 32 H 5.000533 5.241934 5.486755 5.394265 5.087046 33 H 4.300710 5.449006 6.348565 6.246557 5.236244 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849474 4.837426 3.896305 2.686478 37 H 7.271921 8.465364 9.144289 8.791243 7.676329 38 H 8.983106 10.074687 10.556792 10.065826 9.009070 39 H 11.048366 12.031681 12.345757 11.764329 10.798272 40 H 9.906730 10.604600 10.430586 9.569043 8.830633 41 H 7.503163 8.288329 8.207335 7.353801 6.492458 42 H 4.066167 5.018248 5.097707 4.181060 2.926679 43 H 4.459005 5.692815 6.155334 5.497316 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105800 4.165189 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805807 9.843008 10.006240 11.351957 33 H 4.647363 5.272133 6.604461 7.213972 8.658967 34 H 3.873375 4.587909 6.222868 6.566110 7.934734 35 H 6.005538 7.060644 9.142082 8.880144 9.914657 36 H 1.085371 2.089700 4.455489 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712819 2.746668 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477272 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888623 6.088781 5.900619 7.096789 43 H 2.770974 3.487065 5.207101 5.385786 6.700975 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487689 13.739102 13.958974 12.959255 11.629396 33 H 9.508141 10.859815 11.418612 10.730033 9.361360 34 H 8.930862 10.212497 10.597654 9.780827 8.437127 35 H 11.152571 12.179061 12.099133 10.973411 9.829072 36 H 6.252523 7.325336 7.314221 6.223265 4.923503 37 H 2.884886 4.218203 5.267038 5.308205 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300932 9.451915 9.560802 8.541506 7.253608 43 H 7.710282 8.960957 9.317989 8.508396 7.182891 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837315 4.164441 0.000000 34 H 11.983923 5.223568 3.852245 0.000000 35 H 13.306116 6.127092 7.329626 4.260524 0.000000 36 H 8.631921 6.781918 5.425934 4.510729 5.821335 37 H 6.598483 10.682004 7.213108 6.970187 10.069010 38 H 4.576446 12.487368 9.237071 8.839044 11.425651 39 H 2.672267 14.623665 11.576072 11.020383 13.141223 40 H 2.674152 13.303216 11.360607 10.303519 11.100499 41 H 4.593662 10.882726 8.935295 7.895436 8.977394 42 H 10.884606 4.586778 3.829323 4.541476 6.136483 43 H 10.692825 5.131888 2.758351 4.519486 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607800 2.211024 0.000000 39 H 8.326332 4.659042 2.450595 0.000000 40 H 6.547820 6.333925 4.960889 4.306018 0.000000 41 H 4.114848 4.805125 4.303109 4.959284 2.478254 42 H 2.668561 7.062696 8.474491 10.385522 8.879449 43 H 3.314974 6.034981 7.673081 9.783387 9.040132 41 42 43 41 H 0.000000 42 H 6.513350 0.000000 43 H 6.670111 1.782829 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): 0.3167416 0.0585090 0.0553886 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 2805.6458950179 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2723. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2353 1845. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2723. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3450 589. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000231 0.000000075 0.000000191 2 9 -0.000001534 -0.000000488 0.000000722 3 9 -0.000000578 -0.000000191 -0.000000465 4 8 -0.000000542 -0.000000183 -0.000000007 5 1 -0.000000534 -0.000000166 0.000000275 6 7 -0.000001564 -0.000000500 -0.000000698 7 7 -0.000001152 -0.000000407 -0.000000814 8 7 -0.000001069 -0.000000333 -0.000000705 9 7 0.000000517 0.000000145 0.000000083 10 7 0.000002542 0.000000833 0.000000506 11 6 -0.000001541 -0.000000480 -0.000000851 12 6 -0.000001003 -0.000000390 -0.000000587 13 6 -0.000000577 -0.000000196 -0.000000620 14 6 -0.000000527 -0.000000185 -0.000000162 15 6 -0.000000774 -0.000000213 -0.000000018 16 6 -0.000001049 -0.000000331 0.000000271 17 6 -0.000001295 -0.000000442 0.000000452 18 6 -0.000001303 -0.000000443 0.000000283 19 6 -0.000001004 -0.000000285 0.000000049 20 6 -0.000000824 -0.000000286 -0.000000111 21 6 -0.000000132 -0.000000050 -0.000000089 22 6 0.000000212 0.000000103 -0.000000032 23 6 0.000000658 0.000000224 0.000000326 24 6 0.000000787 0.000000271 0.000000193 25 6 0.000001177 0.000000361 0.000000289 26 6 0.000001468 0.000000485 0.000000419 27 6 0.000001833 0.000000589 0.000000458 28 6 0.000001881 0.000000630 0.000000381 29 6 0.000001578 0.000000512 0.000000251 30 6 0.000001222 0.000000412 0.000000210 31 6 0.000002259 0.000000726 0.000000428 32 1 -0.000001808 -0.000000593 -0.000000926 33 1 -0.000000969 -0.000000312 -0.000000522 34 1 -0.000001045 -0.000000339 0.000000393 35 1 -0.000001477 -0.000000462 0.000000463 36 1 -0.000000083 -0.000000044 -0.000000244 37 1 0.000000844 0.000000284 0.000000427 38 1 0.000001433 0.000000467 0.000000474 39 1 0.000002052 0.000000669 0.000000582 40 1 0.000001636 0.000000527 0.000000188 41 1 0.000001002 0.000000327 0.000000085 42 1 -0.000000545 -0.000000188 -0.000000796 43 1 -0.000000400 -0.000000136 -0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002542 RMS 0.000000793 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 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= 1.09D-11 DEPred=-2.23D-12 R=-4.90D+00 Trust test=-4.90D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-5.14588155D-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= 8.86365013D-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 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 -0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00000 -0.00000 -2.86443 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 -0.00000 -0.00000 3.10572 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 -0.00000 -0.00000 -1.31345 D24 2.85453 -0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16569 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04184 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00000 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0.00005 0.00005 0.05912 D82 -3.08172 0.00000 0.00000 0.00005 0.00005 -3.08167 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.791000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200620 5.357082 7.722677 2 9 0 -0.350317 7.417685 1.470733 3 9 0 2.953036 10.149579 4.813955 4 8 0 2.730501 5.925538 5.047783 5 1 0 1.785849 5.732437 4.980415 6 7 0 5.157763 6.088611 1.631135 7 7 0 4.905918 8.150332 2.525110 8 7 0 4.746079 7.199307 3.470553 9 7 0 1.883073 7.727620 8.746274 10 7 0 -0.105853 9.147186 15.942168 11 6 0 5.151232 7.434024 1.443939 12 6 0 4.894556 5.980222 2.920185 13 6 0 4.414729 7.548947 4.827995 14 6 0 2.915047 7.316999 5.135230 15 6 0 2.014597 8.094482 4.123512 16 6 0 1.193861 7.391063 3.236680 17 6 0 0.433609 8.105368 2.323374 18 6 0 0.416646 9.500929 2.307399 19 6 0 1.256364 10.198358 3.160831 20 6 0 2.045563 9.486275 4.024503 21 6 0 2.563422 7.842090 6.471008 22 6 0 2.206537 7.121618 7.593469 23 6 0 1.769014 5.504593 9.340600 24 6 0 1.643026 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068316 26 6 0 1.069478 6.427818 12.128651 27 6 0 0.715410 6.893327 13.384786 28 6 0 0.558104 8.269104 13.595894 29 6 0 0.758852 9.171603 12.542464 30 6 0 1.112167 8.695744 11.291212 31 6 0 0.191991 8.753356 14.890247 32 1 0 5.338811 7.900874 0.486275 33 1 0 4.803945 5.067558 3.491073 34 1 0 1.168696 6.308317 3.199106 35 1 0 -0.299746 9.996178 1.651387 36 1 0 2.577574 8.920124 6.596196 37 1 0 1.618264 4.621559 9.947179 38 1 0 1.190755 5.359529 11.987099 39 1 0 0.561488 6.197750 14.202235 40 1 0 0.636684 10.236132 12.709716 41 1 0 1.268845 9.385405 10.469542 42 1 0 4.668677 8.597132 4.970100 43 1 0 4.999613 6.932006 5.514447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059757 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440849 4.571780 0.966537 0.000000 6 N 6.810779 5.668431 5.610938 4.194243 4.765956 7 N 6.491193 5.410775 3.612417 4.005749 4.648609 8 N 5.287127 5.479071 3.704570 2.858792 3.632402 9 N 2.601545 7.616928 4.740658 4.200532 4.262851 10 N 9.340489 14.576467 11.584417 11.709464 11.636111 11 C 7.241709 5.501639 4.854206 4.595994 5.169900 12 C 5.541618 5.628135 4.973872 3.035259 3.737646 13 C 4.252733 5.830446 2.983292 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525700 3.617749 2.362372 2.463963 2.523067 16 C 5.027406 2.346010 3.632067 2.790900 2.478327 17 C 6.310933 1.347013 4.090148 4.177293 3.810410 18 C 7.048352 2.372372 3.624479 5.064292 4.818845 19 C 6.718632 3.629048 2.369366 4.898025 4.851359 20 C 5.545338 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802822 2.867425 2.393043 2.697614 22 C 1.769270 6.641766 4.177500 2.861060 2.989122 23 C 1.680987 8.371756 6.593051 4.419268 4.366166 24 C 2.560208 8.510947 6.059647 4.890891 4.877312 25 C 3.989390 9.733966 7.067453 6.350242 6.312807 26 C 4.673175 10.797541 8.420456 7.290403 7.217619 27 C 6.051890 11.973111 9.437653 8.631502 8.551430 28 C 6.758136 12.188916 9.294855 9.125887 9.064685 29 C 6.313446 11.264534 8.093252 8.402058 8.370613 30 C 5.006579 10.010700 6.888926 7.019505 7.004369 31 C 8.181890 13.496721 10.540610 10.550577 10.481941 32 H 8.287619 5.793859 5.429311 5.613607 6.125597 33 H 4.976706 6.014258 5.568018 2.731052 3.430613 34 H 4.736287 2.554481 4.532870 2.450176 1.971187 35 H 8.039502 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090996 2.197479 3.374687 3.660453 37 H 2.414237 9.140228 7.660980 5.190522 5.092237 38 H 4.382365 10.826119 8.803647 7.130588 7.041790 39 H 6.736330 12.822277 10.463090 9.411839 9.314372 40 H 7.149935 11.628953 8.228974 9.037173 9.019198 41 H 4.963955 9.352656 5.950304 6.595649 6.613771 42 H 4.915884 6.231129 2.319030 3.301511 4.064145 43 H 3.897566 6.723783 3.877106 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002197 6.929587 6.025708 0.000000 10 N 15.552048 14.357194 13.523190 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516782 12 C 1.320104 2.205808 1.345778 6.787175 14.304048 13 C 3.592297 2.430270 1.440379 4.668417 12.104333 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484969 3.304201 2.947657 4.639162 12.053429 16 C 4.470645 3.855151 3.565069 5.562726 12.891961 17 C 5.183062 4.477082 4.553500 6.595248 13.669235 18 C 5.880429 4.693089 5.039284 6.837701 13.649362 19 C 5.869489 4.232942 4.611761 6.139584 12.896635 20 C 5.192121 3.494933 3.581881 5.041269 12.115045 21 C 5.764518 4.599175 3.765620 2.377565 9.926288 22 C 6.732479 5.833796 4.842907 1.341949 8.896676 23 C 8.441596 7.955564 6.796500 2.303928 7.769448 24 C 8.857442 8.011273 6.991067 1.335947 6.853958 25 C 10.280550 9.321496 8.355853 2.435663 5.383671 26 C 11.270625 10.483956 9.437969 3.713744 4.829004 27 C 12.590885 11.707817 10.706630 4.855437 3.506360 28 C 13.002572 11.894531 11.009366 5.056437 2.591693 29 C 12.161922 10.889836 10.103836 4.214263 3.508034 30 C 10.792640 9.567370 8.752562 2.829888 4.828951 31 C 14.407075 13.246938 12.392102 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955430 16.434180 33 H 2.151071 3.232179 2.132633 6.574539 13.992114 34 H 4.291789 4.220678 3.696649 5.770255 13.117519 35 H 6.712219 5.591911 6.049148 7.761989 14.317290 36 H 6.271098 4.752632 4.175316 2.554846 9.726230 37 H 9.156248 8.851442 7.640334 3.340646 7.706736 38 H 11.113716 10.541359 9.410455 4.073095 5.627621 39 H 13.385448 12.611182 11.562133 5.818470 3.488823 40 H 12.664006 11.238467 10.558010 4.853348 3.490832 41 H 10.203429 8.824268 8.115172 2.468841 5.647671 42 H 4.204827 2.496776 2.051474 4.772331 11.978522 43 H 3.976989 3.229433 2.076833 4.559663 11.819906 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769914 2.560183 1.561687 0.000000 16 C 4.344715 3.973132 3.595998 2.563681 1.398169 17 C 4.845624 4.977195 4.736248 3.832179 2.395859 18 C 5.237745 5.729098 5.113542 4.359839 2.798180 19 C 5.075358 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650665 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825361 5.510700 3.564628 2.565755 3.608866 23 C 8.804507 7.156602 5.616297 4.720523 5.829738 24 C 9.012889 7.592356 5.670554 4.786020 5.750359 25 C 10.377923 9.017940 6.991394 6.156783 7.027252 26 C 11.481996 9.981353 8.108465 7.287298 8.231238 27 C 12.749616 11.305171 9.345238 8.548279 9.428779 28 C 13.017841 11.747960 9.605635 8.834281 9.585296 29 C 12.061900 10.948845 8.689734 7.934472 8.579968 30 C 10.717965 9.578863 7.348145 6.561054 7.249264 31 C 14.392286 13.156244 10.978662 10.229296 10.939771 32 H 1.081783 3.132121 4.452899 5.275256 4.931264 33 H 3.148258 1.080315 2.845372 3.366181 4.164458 34 H 4.495378 3.750663 3.837861 2.795668 2.181849 35 H 6.026676 6.687190 6.189188 5.445186 3.883816 36 H 5.947937 5.246378 2.895133 2.195067 2.666982 37 H 9.627924 7.871385 6.526550 5.665853 6.792156 38 H 11.451948 9.813884 8.151093 7.331642 8.366283 39 H 13.615001 12.087491 10.224948 9.434115 10.358078 40 H 12.455950 11.492483 9.144185 8.431199 8.955904 41 H 10.017101 9.040677 6.715371 5.953416 6.518798 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541186 4.669934 4.969510 4.268216 2.992809 22 C 4.481041 5.646675 6.066908 5.478817 4.284278 23 C 6.414625 7.601894 8.201556 7.777132 6.647643 24 C 6.526757 7.604458 7.972081 7.378930 6.293462 25 C 7.832325 8.819848 9.068351 8.414742 7.409759 26 C 8.944857 9.968048 10.311508 9.730041 8.716887 27 C 10.171564 11.131186 11.384083 10.758491 9.803448 28 C 10.415780 11.274397 11.356387 10.634855 9.762457 29 C 9.484576 10.279711 10.246078 9.450756 8.620342 30 C 8.159924 9.012831 9.046600 8.269326 7.368937 31 C 11.775619 12.585888 12.607037 11.865923 11.047049 32 H 5.000524 5.241922 5.486746 5.394261 5.087046 33 H 4.300709 5.449005 6.348564 6.246559 5.236247 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849476 4.837429 3.896307 2.686478 37 H 7.271937 8.465385 9.144309 8.791256 7.676336 38 H 8.983149 10.074745 10.556847 10.065862 9.009087 39 H 11.048407 12.031737 12.345813 11.764367 10.798292 40 H 9.906729 10.604598 10.430587 9.569046 8.830637 41 H 7.503154 8.288315 8.207324 7.353795 6.492456 42 H 4.066165 5.018246 5.097705 4.181060 2.926680 43 H 4.459003 5.692813 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471990 5.548944 4.971853 3.755162 2.420694 30 C 5.105804 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743638 6.621182 5.691925 4.221625 32 H 6.597216 7.805805 9.843001 10.006235 11.351952 33 H 4.647363 5.272130 6.604450 7.213963 8.658957 34 H 3.873379 4.587919 6.222885 6.566128 7.934753 35 H 6.005544 7.060657 9.142105 8.880169 9.914687 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943585 38 H 6.202788 4.841565 2.712818 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954512 6.191980 5.917819 4.623419 3.405013 41 H 4.477278 3.778331 4.072515 2.667565 2.149516 42 H 2.693495 3.888617 6.088770 5.900608 7.096778 43 H 2.770972 3.487056 5.207083 5.385770 6.700958 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487674 13.739089 13.958970 12.959261 11.629402 33 H 9.508118 10.859793 11.418602 10.730034 9.361363 34 H 8.930896 10.212531 10.597675 9.780834 8.437132 35 H 11.152624 12.179116 12.099171 10.973427 9.829082 36 H 6.252520 7.325334 7.314223 6.223271 4.923510 37 H 2.884885 4.218200 5.267033 5.308200 4.319900 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300905 9.451890 9.560792 8.541513 7.253617 43 H 7.710243 8.960922 9.317972 8.508399 7.182897 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837305 4.164441 0.000000 34 H 11.983945 5.223557 3.852242 0.000000 35 H 13.306157 6.127080 7.329625 4.260525 0.000000 36 H 8.631924 6.781919 5.425936 4.510731 5.821339 37 H 6.598478 10.681998 7.213098 6.970205 10.069034 38 H 4.576446 12.487343 9.237036 8.839090 11.425718 39 H 2.672267 14.623645 11.576043 11.020426 13.141292 40 H 2.674152 13.303230 11.360616 10.303518 11.100501 41 H 4.593662 10.882741 8.935309 7.895425 8.977381 42 H 10.884597 4.586778 3.829323 4.541472 6.136482 43 H 10.692809 5.131888 2.758350 4.519482 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607794 2.211026 0.000000 39 H 8.326329 4.659040 2.450596 0.000000 40 H 6.547829 6.333919 4.960889 4.306018 0.000000 41 H 4.114859 4.805120 4.303109 4.959284 2.478255 42 H 2.668562 7.062685 8.474449 10.385488 8.879468 43 H 3.314976 6.034964 7.673024 9.783340 9.040149 41 42 43 41 H 0.000000 42 H 6.513378 0.000000 43 H 6.670139 1.782829 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): 0.3167422 0.0585090 0.0553885 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 2805.6456424441 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3033. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2933 554. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3033. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3219 1008. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000207 0.000000071 0.000000178 2 9 -0.000001523 -0.000000482 0.000000723 3 9 -0.000000600 -0.000000209 -0.000000447 4 8 -0.000000510 -0.000000160 -0.000000015 5 1 -0.000000565 -0.000000180 0.000000277 6 7 -0.000001358 -0.000000493 -0.000000707 7 7 -0.000001370 -0.000000399 -0.000000837 8 7 -0.000000795 -0.000000309 -0.000000682 9 7 0.000000516 0.000000202 0.000000045 10 7 0.000002552 0.000000828 0.000000491 11 6 -0.000001535 -0.000000537 -0.000000779 12 6 -0.000001344 -0.000000352 -0.000000678 13 6 -0.000000594 -0.000000194 -0.000000637 14 6 -0.000000464 -0.000000153 -0.000000204 15 6 -0.000000797 -0.000000277 0.000000009 16 6 -0.000001014 -0.000000328 0.000000316 17 6 -0.000001282 -0.000000379 0.000000424 18 6 -0.000001269 -0.000000366 0.000000367 19 6 -0.000001086 -0.000000437 -0.000000005 20 6 -0.000000767 -0.000000217 -0.000000188 21 6 -0.000000111 -0.000000027 -0.000000200 22 6 0.000000165 0.000000010 0.000000105 23 6 0.000000706 0.000000225 0.000000274 24 6 0.000000798 0.000000240 0.000000251 25 6 0.000001153 0.000000409 0.000000255 26 6 0.000001459 0.000000471 0.000000406 27 6 0.000001802 0.000000615 0.000000492 28 6 0.000001887 0.000000596 0.000000401 29 6 0.000001600 0.000000517 0.000000264 30 6 0.000001252 0.000000387 0.000000181 31 6 0.000002239 0.000000731 0.000000451 32 1 -0.000001801 -0.000000599 -0.000000915 33 1 -0.000000973 -0.000000329 -0.000000504 34 1 -0.000001053 -0.000000333 0.000000401 35 1 -0.000001466 -0.000000480 0.000000484 36 1 -0.000000084 -0.000000014 -0.000000228 37 1 0.000000843 0.000000268 0.000000417 38 1 0.000001406 0.000000465 0.000000483 39 1 0.000002042 0.000000669 0.000000572 40 1 0.000001645 0.000000536 0.000000188 41 1 0.000001013 0.000000329 0.000000088 42 1 -0.000000538 -0.000000178 -0.000000799 43 1 -0.000000388 -0.000000137 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002552 RMS 0.000000793 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 0.000000021 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= -2.50D-11 DEPred=-5.79D-12 R= 4.32D+00 Trust test= 4.32D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-8.29139252D-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= 8.86365008D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 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2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10572 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31345 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00000 0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17956 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10032 -0.00000 0.00000 -0.00001 -0.00001 0.10032 D46 -3.03403 -0.00000 0.00000 -0.00001 -0.00001 -3.03404 D47 -1.94736 -0.00000 0.00000 -0.00001 -0.00001 -1.94737 D48 1.20147 -0.00000 0.00000 -0.00001 -0.00001 1.20146 D49 2.23810 -0.00000 0.00000 -0.00001 -0.00001 2.23809 D50 -0.89626 -0.00000 0.00000 -0.00001 -0.00001 -0.89627 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 -0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09277 -0.00000 0.00000 -0.00005 -0.00005 -3.09282 D80 0.04963 -0.00000 0.00000 -0.00005 -0.00005 0.04958 D81 0.05912 -0.00000 0.00000 -0.00006 -0.00006 0.05906 D82 -3.08167 -0.00000 0.00000 -0.00006 -0.00006 -3.08173 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13515 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.726385D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200643 5.357081 7.722681 2 9 0 -0.350338 7.417659 1.470766 3 9 0 2.953032 10.149578 4.813950 4 8 0 2.730528 5.925537 5.047786 5 1 0 1.785878 5.732428 4.980421 6 7 0 5.157764 6.088626 1.631122 7 7 0 4.905910 8.150345 2.525097 8 7 0 4.746084 7.199320 3.470542 9 7 0 1.883084 7.727618 8.746275 10 7 0 -0.105876 9.147195 15.942156 11 6 0 5.151224 7.434038 1.443926 12 6 0 4.894563 5.980236 2.920174 13 6 0 4.414740 7.548959 4.827986 14 6 0 2.915063 7.316998 5.135232 15 6 0 2.014599 8.094475 4.123520 16 6 0 1.193857 7.391049 3.236698 17 6 0 0.433592 8.105348 2.323398 18 6 0 0.416619 9.500909 2.307422 19 6 0 1.256343 10.198344 3.160843 20 6 0 2.045555 9.486267 4.024508 21 6 0 2.563439 7.842089 6.471010 22 6 0 2.206554 7.121616 7.593471 23 6 0 1.769030 5.504591 9.340601 24 6 0 1.643035 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069413 6.427816 12.128634 27 6 0 0.715338 6.893326 13.384766 28 6 0 0.558093 8.269108 13.595887 29 6 0 0.758907 9.171610 12.542471 30 6 0 1.112228 8.695748 11.291222 31 6 0 0.191973 8.753363 14.890236 32 1 0 5.338795 7.900889 0.486261 33 1 0 4.803962 5.067571 3.491063 34 1 0 1.168697 6.308302 3.199126 35 1 0 -0.299783 9.996152 1.651419 36 1 0 2.577588 8.920123 6.596197 37 1 0 1.618285 4.621556 9.947181 38 1 0 1.190638 5.359522 11.987071 39 1 0 0.561363 6.197747 14.202203 40 1 0 0.636785 10.236142 12.709733 41 1 0 1.268956 9.385411 10.469563 42 1 0 4.668681 8.597146 4.970088 43 1 0 4.999634 6.932023 5.514435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059740 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440844 4.571781 0.966537 0.000000 6 N 6.810786 5.668442 5.610933 4.194242 4.765952 7 N 6.491200 5.410785 3.612411 4.005749 4.648607 8 N 5.287135 5.479078 3.704565 2.858791 3.632399 9 N 2.601545 7.616907 4.740660 4.200533 4.262850 10 N 9.340491 14.576425 11.584414 11.709464 11.636108 11 C 7.241715 5.501652 4.854201 4.595993 5.169896 12 C 5.541625 5.628140 4.973867 3.035256 3.737640 13 C 4.252742 5.830450 2.983289 2.349549 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525693 3.617749 2.362372 2.463963 2.523065 16 C 5.027394 2.346010 3.632066 2.790900 2.478322 17 C 6.310919 1.347013 4.090148 4.177294 3.810406 18 C 7.048339 2.372372 3.624478 5.064292 4.818842 19 C 6.718623 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641752 4.177502 2.861061 2.989121 23 C 1.680987 8.371730 6.593053 4.419269 4.366162 24 C 2.560208 8.510920 6.059649 4.890891 4.877309 25 C 3.989391 9.733934 7.067454 6.350243 6.312804 26 C 4.673177 10.797483 8.420460 7.290404 7.217606 27 C 6.051891 11.973052 9.437655 8.631503 8.551418 28 C 6.758138 12.188879 9.294854 9.125887 9.064682 29 C 6.313447 11.264520 8.093247 8.402058 8.370618 30 C 5.006579 10.010693 6.888921 7.019505 7.004376 31 C 8.181891 13.496681 10.540608 10.550578 10.481938 32 H 8.287625 5.793876 5.429306 5.613607 6.125595 33 H 4.976713 6.014260 5.568013 2.731048 3.430606 34 H 4.736273 2.554480 4.532870 2.450178 1.971181 35 H 8.039486 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414236 9.140201 7.660981 5.190522 5.092232 38 H 4.382367 10.826043 8.803655 7.130590 7.041770 39 H 6.736332 12.822202 10.463094 9.411839 9.314356 40 H 7.149936 11.628957 8.228966 9.037173 9.019208 41 H 4.963955 9.352674 5.950295 6.595649 6.613787 42 H 4.915893 6.231132 2.319025 3.301511 4.064145 43 H 3.897581 6.723787 3.877102 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929590 6.025713 0.000000 10 N 15.552056 14.357199 13.523198 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787180 14.304057 13 C 3.592297 2.430270 1.440379 4.668424 12.104342 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484971 3.304203 2.947658 4.639153 12.053414 16 C 4.470653 3.855158 3.565074 5.562711 12.891937 17 C 5.183070 4.477090 4.553505 6.595229 13.669200 18 C 5.880435 4.693095 5.039288 6.837682 13.649325 19 C 5.869491 4.232944 4.611762 6.139571 12.896608 20 C 5.192120 3.494932 3.581879 5.041262 12.115030 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833800 4.842912 1.341949 8.896675 23 C 8.441604 7.955572 6.796510 2.303928 7.769450 24 C 8.857449 8.011280 6.991075 1.335947 6.853958 25 C 10.280557 9.321503 8.355861 2.435663 5.383672 26 C 11.270644 10.483975 9.437991 3.713745 4.829004 27 C 12.590903 11.707835 10.706651 4.855438 3.506360 28 C 13.002579 11.894536 11.009374 5.056436 2.591693 29 C 12.161919 10.889830 10.103831 4.214261 3.508034 30 C 10.792635 9.567363 8.752556 2.829886 4.828951 31 C 14.407082 13.246943 12.392110 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574544 13.992125 34 H 4.291800 4.220687 3.696657 5.770240 13.117495 35 H 6.712227 5.591919 6.049153 7.761967 14.317245 36 H 6.271096 4.752630 4.175315 2.554845 9.726227 37 H 9.156257 8.851449 7.640343 3.340646 7.706741 38 H 11.113747 10.541390 9.410490 4.073098 5.627620 39 H 13.385473 12.611206 11.562162 5.818471 3.488823 40 H 12.663994 11.238451 10.557995 4.853345 3.490832 41 H 10.203414 8.824248 8.115152 2.468836 5.647671 42 H 4.204827 2.496775 2.051474 4.772339 11.978532 43 H 3.976989 3.229433 2.076833 4.559675 11.819923 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344724 3.973136 3.596001 2.563682 1.398170 17 C 4.845635 4.977199 4.736251 3.832180 2.395859 18 C 5.237754 5.729100 5.113543 4.359839 2.798179 19 C 5.075361 5.575572 4.446806 3.866745 2.434741 20 C 4.529484 4.650662 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423970 22 C 6.825364 5.510704 3.564634 2.565756 3.608859 23 C 8.804515 7.156612 5.616308 4.720524 5.829729 24 C 9.012895 7.592363 5.670565 4.786021 5.750349 25 C 10.377930 9.017948 6.991405 6.156783 7.027241 26 C 11.482014 9.981375 8.108491 7.287300 8.231220 27 C 12.749632 11.305191 9.345261 8.548281 9.428760 28 C 13.017847 11.747968 9.605645 8.834280 9.585282 29 C 12.061895 10.948842 8.689729 7.934469 8.579961 30 C 10.717959 9.578858 7.348138 6.561051 7.249259 31 C 14.392291 13.156253 10.978672 10.229295 10.939757 32 H 1.081783 3.132121 4.452899 5.275256 4.931268 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495389 3.750669 3.837865 2.795669 2.181849 35 H 6.026687 6.687194 6.189190 5.445186 3.883816 36 H 5.947936 5.246376 2.895132 2.195067 2.666981 37 H 9.627931 7.871394 6.526561 5.665854 6.792146 38 H 11.451977 9.813918 8.151133 7.331648 8.366261 39 H 13.615024 12.087519 10.224980 9.434119 10.358056 40 H 12.455936 11.492471 9.144169 8.431193 8.955901 41 H 10.017084 9.040660 6.715348 5.953410 6.518801 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541181 4.669929 4.969505 4.268213 2.992807 22 C 4.481030 5.646663 6.066895 5.478809 4.284273 23 C 6.414607 7.601873 8.201535 7.777118 6.647636 24 C 6.526739 7.604436 7.972059 7.378915 6.293453 25 C 7.832305 8.819822 9.068324 8.414723 7.409748 26 C 8.944822 9.968001 10.311462 9.730010 8.716871 27 C 10.171529 11.131138 11.384035 10.758458 9.803430 28 C 10.415756 11.274366 11.356354 10.634831 9.762443 29 C 9.484567 10.279699 10.246064 9.450744 8.620334 30 C 8.159918 9.012824 9.046591 8.269318 7.368931 31 C 11.775595 12.585854 12.607002 11.865897 11.047034 32 H 5.000534 5.241935 5.486757 5.394266 5.087047 33 H 4.300710 5.449005 6.348564 6.246557 5.236244 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896305 2.686478 37 H 7.271920 8.465363 9.144288 8.791242 7.676329 38 H 8.983104 10.074684 10.556789 10.065824 9.009069 39 H 11.048363 12.031678 12.345754 11.764327 10.798271 40 H 9.906729 10.604599 10.430585 9.569042 8.830632 41 H 7.503163 8.288329 8.207335 7.353801 6.492458 42 H 4.066167 5.018248 5.097706 4.181059 2.926679 43 H 4.459005 5.692815 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403876 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971856 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805808 9.843008 10.006241 11.351957 33 H 4.647362 5.272133 6.604460 7.213972 8.658966 34 H 3.873374 4.587908 6.222867 6.566109 7.934733 35 H 6.005538 7.060643 9.142081 8.880142 9.914655 36 H 1.085371 2.089700 4.455489 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712819 2.746668 2.167436 39 H 8.153743 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477271 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888624 6.088782 5.900620 7.096790 43 H 2.770974 3.487066 5.207102 5.385787 6.700976 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487690 13.739103 13.958975 12.959255 11.629396 33 H 9.508142 10.859815 11.418612 10.730032 9.361359 34 H 8.930860 10.212495 10.597652 9.780826 8.437127 35 H 11.152568 12.179057 12.099130 10.973410 9.829071 36 H 6.252523 7.325336 7.314221 6.223264 4.923503 37 H 2.884887 4.218204 5.267039 5.308206 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300934 9.451917 9.560803 8.541506 7.253607 43 H 7.710284 8.960959 9.317990 8.508396 7.182890 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837315 4.164441 0.000000 34 H 11.983922 5.223569 3.852245 0.000000 35 H 13.306113 6.127094 7.329626 4.260524 0.000000 36 H 8.631921 6.781918 5.425933 4.510729 5.821335 37 H 6.598484 10.682004 7.213108 6.970186 10.069009 38 H 4.576445 12.487369 9.237072 8.839041 11.425647 39 H 2.672267 14.623666 11.576073 11.020381 13.141219 40 H 2.674152 13.303216 11.360606 10.303519 11.100498 41 H 4.593662 10.882725 8.935293 7.895436 8.977395 42 H 10.884607 4.586778 3.829323 4.541476 6.136483 43 H 10.692826 5.131887 2.758352 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607801 2.211024 0.000000 39 H 8.326333 4.659042 2.450595 0.000000 40 H 6.547819 6.333925 4.960889 4.306018 0.000000 41 H 4.114848 4.805125 4.303109 4.959284 2.478254 42 H 2.668561 7.062697 8.474494 10.385525 8.879448 43 H 3.314974 6.034982 7.673085 9.783390 9.040130 41 42 43 41 H 0.000000 42 H 6.513349 0.000000 43 H 6.670109 1.782829 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): 0.3167415 0.0585091 0.0553886 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 2805.6459235087 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3061. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2586 1220. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000236 0.000000078 0.000000209 2 9 -0.000001540 -0.000000492 0.000000723 3 9 -0.000000562 -0.000000179 -0.000000465 4 8 -0.000000555 -0.000000184 0.000000001 5 1 -0.000000528 -0.000000168 0.000000273 6 7 -0.000001636 -0.000000488 -0.000000707 7 7 -0.000001077 -0.000000419 -0.000000808 8 7 -0.000001163 -0.000000339 -0.000000697 9 7 0.000000521 0.000000132 0.000000087 10 7 0.000002538 0.000000833 0.000000508 11 6 -0.000001538 -0.000000476 -0.000000881 12 6 -0.000000887 -0.000000392 -0.000000560 13 6 -0.000000576 -0.000000200 -0.000000616 14 6 -0.000000541 -0.000000181 -0.000000165 15 6 -0.000000766 -0.000000220 -0.000000022 16 6 -0.000001054 -0.000000334 0.000000263 17 6 -0.000001294 -0.000000447 0.000000456 18 6 -0.000001308 -0.000000463 0.000000261 19 6 -0.000000998 -0.000000234 0.000000048 20 6 -0.000000848 -0.000000307 -0.000000087 21 6 -0.000000135 -0.000000055 -0.000000059 22 6 0.000000222 0.000000120 -0.000000055 23 6 0.000000642 0.000000221 0.000000331 24 6 0.000000775 0.000000275 0.000000173 25 6 0.000001190 0.000000349 0.000000298 26 6 0.000001473 0.000000487 0.000000421 27 6 0.000001838 0.000000575 0.000000449 28 6 0.000001877 0.000000638 0.000000385 29 6 0.000001574 0.000000514 0.000000242 30 6 0.000001216 0.000000424 0.000000212 31 6 0.000002264 0.000000729 0.000000429 32 1 -0.000001811 -0.000000591 -0.000000929 33 1 -0.000000967 -0.000000308 -0.000000524 34 1 -0.000001043 -0.000000337 0.000000391 35 1 -0.000001477 -0.000000460 0.000000462 36 1 -0.000000084 -0.000000049 -0.000000249 37 1 0.000000848 0.000000288 0.000000432 38 1 0.000001437 0.000000465 0.000000469 39 1 0.000002054 0.000000668 0.000000581 40 1 0.000001634 0.000000528 0.000000187 41 1 0.000000999 0.000000325 0.000000087 42 1 -0.000000546 -0.000000192 -0.000000794 43 1 -0.000000402 -0.000000135 -0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002538 RMS 0.000000794 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 0.000000024 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= -8.64D-12 DEPred=-6.73D-12 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.23067298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365014D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00001 -0.00001 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00001 -0.00001 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 -0.00000 -0.00000 3.10572 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 -0.00000 -0.00000 -1.31345 D24 2.85453 -0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00001 -0.00001 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00001 -0.00001 2.00500 D42 -1.08076 0.00000 0.00000 -0.00001 -0.00001 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00001 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0.00007 0.00007 0.05914 D82 -3.08173 0.00000 0.00000 0.00007 0.00007 -3.08165 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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=-1.149170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200612 5.357083 7.722676 2 9 0 -0.350310 7.417694 1.470723 3 9 0 2.953037 10.149580 4.813957 4 8 0 2.730493 5.925539 5.047782 5 1 0 1.785841 5.732441 4.980414 6 7 0 5.157762 6.088606 1.631139 7 7 0 4.905921 8.150327 2.525113 8 7 0 4.746077 7.199303 3.470556 9 7 0 1.883069 7.727621 8.746274 10 7 0 -0.105846 9.147184 15.942172 11 6 0 5.151235 7.434019 1.443943 12 6 0 4.894553 5.980217 2.920189 13 6 0 4.414725 7.548943 4.827998 14 6 0 2.915042 7.316999 5.135230 15 6 0 2.014597 8.094485 4.123509 16 6 0 1.193862 7.391068 3.236674 17 6 0 0.433615 8.105374 2.323366 18 6 0 0.416654 9.500936 2.307392 19 6 0 1.256371 10.198362 3.160827 20 6 0 2.045566 9.486278 4.024501 21 6 0 2.563416 7.842091 6.471007 22 6 0 2.206531 7.121619 7.593469 23 6 0 1.769009 5.504593 9.340599 24 6 0 1.643023 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068317 26 6 0 1.069499 6.427819 12.128657 27 6 0 0.715432 6.893327 13.384792 28 6 0 0.558108 8.269102 13.595896 29 6 0 0.758834 9.171601 12.542462 30 6 0 1.112148 8.695742 11.291209 31 6 0 0.191996 8.753354 14.890250 32 1 0 5.338816 7.900868 0.486280 33 1 0 4.803940 5.067553 3.491077 34 1 0 1.168695 6.308321 3.199100 35 1 0 -0.299734 9.996186 1.651378 36 1 0 2.577570 8.920124 6.596195 37 1 0 1.618257 4.621560 9.947179 38 1 0 1.190792 5.359532 11.987107 39 1 0 0.561527 6.197751 14.202245 40 1 0 0.636651 10.236128 12.709711 41 1 0 1.268809 9.385402 10.469535 42 1 0 4.668676 8.597128 4.970103 43 1 0 4.999606 6.932000 5.514451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059763 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798737 4.440850 4.571780 0.966537 0.000000 6 N 6.810777 5.668427 5.610940 4.194243 4.765957 7 N 6.491191 5.410772 3.612419 4.005749 4.648610 8 N 5.287125 5.479069 3.704572 2.858792 3.632403 9 N 2.601546 7.616935 4.740658 4.200532 4.262852 10 N 9.340489 14.576480 11.584418 11.709464 11.636112 11 C 7.241707 5.501635 4.854208 4.595993 5.169900 12 C 5.541615 5.628133 4.973874 3.035259 3.737648 13 C 4.252730 5.830445 2.983293 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525702 3.617749 2.362372 2.463963 2.523067 16 C 5.027410 2.346010 3.632067 2.790899 2.478328 17 C 6.310938 1.347013 4.090148 4.177293 3.810411 18 C 7.048356 2.372372 3.624479 5.064292 4.818846 19 C 6.718634 3.629048 2.369366 4.898025 4.851360 20 C 5.545339 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802824 2.867425 2.393043 2.697613 22 C 1.769270 6.641771 4.177500 2.861060 2.989122 23 C 1.680986 8.371764 6.593050 4.419267 4.366167 24 C 2.560208 8.510955 6.059646 4.890890 4.877313 25 C 3.989390 9.733976 7.067453 6.350242 6.312808 26 C 4.673175 10.797559 8.420455 7.290403 7.217623 27 C 6.051889 11.973129 9.437652 8.631502 8.551433 28 C 6.758136 12.188928 9.294856 9.125887 9.064686 29 C 6.313446 11.264537 8.093254 8.402058 8.370611 30 C 5.006579 10.010702 6.888927 7.019505 7.004367 31 C 8.181889 13.496733 10.540611 10.550577 10.481942 32 H 8.287617 5.793854 5.429312 5.613606 6.125598 33 H 4.976703 6.014257 5.568020 2.731053 3.430615 34 H 4.736291 2.554481 4.532870 2.450176 1.971189 35 H 8.039507 2.585308 4.539378 6.106390 5.797554 36 H 3.755838 6.090997 2.197478 3.374687 3.660453 37 H 2.414238 9.140237 7.660980 5.190522 5.092238 38 H 4.382364 10.826143 8.803645 7.130588 7.041797 39 H 6.736330 12.822300 10.463089 9.411839 9.314378 40 H 7.149935 11.628952 8.228977 9.037173 9.019194 41 H 4.963955 9.352649 5.950307 6.595648 6.613766 42 H 4.915881 6.231128 2.319031 3.301511 4.064145 43 H 3.897562 6.723782 3.877106 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929586 6.025706 0.000000 10 N 15.552046 14.357193 13.523187 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005695 15.516780 12 C 1.320104 2.205808 1.345778 6.787174 14.304046 13 C 3.592297 2.430270 1.440379 4.668415 12.104330 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484969 3.304200 2.947657 4.639164 12.053433 16 C 4.470643 3.855149 3.565067 5.562730 12.891969 17 C 5.183059 4.477080 4.553498 6.595253 13.669245 18 C 5.880427 4.693087 5.039283 6.837706 13.649373 19 C 5.869488 4.232941 4.611761 6.139588 12.896643 20 C 5.192121 3.494933 3.581881 5.041271 12.115050 21 C 5.764517 4.599175 3.765619 2.377565 9.926288 22 C 6.732478 5.833795 4.842906 1.341949 8.896676 23 C 8.441593 7.955562 6.796497 2.303928 7.769447 24 C 8.857439 8.011271 6.991064 1.335947 6.853957 25 C 10.280548 9.321494 8.355850 2.435663 5.383671 26 C 11.270618 10.483950 9.437962 3.713744 4.829004 27 C 12.590879 11.707812 10.706624 4.855437 3.506360 28 C 13.002569 11.894529 11.009363 5.056437 2.591693 29 C 12.161923 10.889839 10.103837 4.214264 3.508034 30 C 10.792641 9.567373 8.752564 2.829889 4.828951 31 C 14.407072 13.246936 12.392100 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955429 16.434180 33 H 2.151071 3.232179 2.132633 6.574538 13.992110 34 H 4.291786 4.220675 3.696647 5.770259 13.117526 35 H 6.712217 5.591909 6.049146 7.761995 14.317304 36 H 6.271098 4.752632 4.175317 2.554846 9.726231 37 H 9.156246 8.851439 7.640331 3.340646 7.706734 38 H 11.113707 10.541349 9.410444 4.073094 5.627621 39 H 13.385440 12.611174 11.562124 5.818470 3.488823 40 H 12.664009 11.238472 10.558014 4.853349 3.490832 41 H 10.203434 8.824274 8.115179 2.468842 5.647671 42 H 4.204827 2.496776 2.051474 4.772328 11.978519 43 H 3.976989 3.229433 2.076833 4.559660 11.819900 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769914 2.560183 1.561687 0.000000 16 C 4.344713 3.973131 3.595997 2.563681 1.398169 17 C 4.845621 4.977194 4.736247 3.832179 2.395859 18 C 5.237743 5.729098 5.113541 4.359839 2.798180 19 C 5.075357 5.575573 4.446806 3.866744 2.434741 20 C 4.529485 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637789 2.492541 1.477722 2.423974 22 C 6.825360 5.510699 3.564626 2.565755 3.608868 23 C 8.804505 7.156599 5.616293 4.720523 5.829741 24 C 9.012887 7.592353 5.670551 4.786020 5.750362 25 C 10.377922 9.017937 6.991391 6.156783 7.027256 26 C 11.481991 9.981346 8.108457 7.287297 8.231244 27 C 12.749610 11.305165 9.345230 8.548278 9.428784 28 C 13.017840 11.747957 9.605632 8.834281 9.585300 29 C 12.061902 10.948846 8.689736 7.934473 8.579970 30 C 10.717967 9.578865 7.348147 6.561055 7.249265 31 C 14.392285 13.156242 10.978659 10.229297 10.939776 32 H 1.081783 3.132121 4.452899 5.275255 4.931263 33 H 3.148258 1.080315 2.845372 3.366181 4.164459 34 H 4.495374 3.750661 3.837859 2.795668 2.181848 35 H 6.026673 6.687189 6.189187 5.445186 3.883816 36 H 5.947938 5.246379 2.895134 2.195067 2.666982 37 H 9.627921 7.871382 6.526547 5.665853 6.792159 38 H 11.451939 9.813873 8.151081 7.331640 8.366290 39 H 13.614993 12.087482 10.224938 9.434114 10.358085 40 H 12.455955 11.492487 9.144190 8.431200 8.955905 41 H 10.017107 9.040682 6.715378 5.953418 6.518797 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541188 4.669936 4.969512 4.268217 2.992810 22 C 4.481044 5.646679 6.066912 5.478820 4.284279 23 C 6.414630 7.601901 8.201562 7.777136 6.647645 24 C 6.526762 7.604465 7.972088 7.378935 6.293464 25 C 7.832332 8.819857 9.068360 8.414748 7.409762 26 C 8.944868 9.968062 10.311523 9.730051 8.716892 27 C 10.171575 11.131201 11.384098 10.758501 9.803453 28 C 10.415787 11.274407 11.356397 10.634862 9.762461 29 C 9.484578 10.279714 10.246082 9.450760 8.620345 30 C 8.159926 9.012833 9.046603 8.269328 7.368939 31 C 11.775627 12.585898 12.607048 11.865931 11.047053 32 H 5.000521 5.241919 5.486743 5.394260 5.087046 33 H 4.300709 5.449004 6.348564 6.246560 5.236248 34 H 1.083690 2.129942 3.399044 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837430 3.896308 2.686479 37 H 7.271943 8.465392 9.144315 8.791260 7.676339 38 H 8.983164 10.074764 10.556866 10.065874 9.009093 39 H 11.048421 12.031756 12.345831 11.764379 10.798298 40 H 9.906729 10.604597 10.430587 9.569047 8.830638 41 H 7.503150 8.288310 8.207319 7.353793 6.492456 42 H 4.066164 5.018245 5.097705 4.181060 2.926681 43 H 4.459002 5.692812 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726746 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621181 5.691925 4.221625 32 H 6.597216 7.805804 9.842999 10.006233 11.351951 33 H 4.647363 5.272128 6.604447 7.213960 8.658954 34 H 3.873380 4.587923 6.222891 6.566133 7.934759 35 H 6.005546 7.060662 9.142113 8.880177 9.914698 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943584 38 H 6.202786 4.841564 2.712818 2.746666 2.167436 39 H 8.153739 6.872808 5.057082 4.651609 3.403793 40 H 6.954514 6.191980 5.917818 4.623419 3.405013 41 H 4.477281 3.778332 4.072515 2.667565 2.149516 42 H 2.693494 3.888616 6.088766 5.900605 7.096775 43 H 2.770972 3.487053 5.207078 5.385765 6.700953 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487669 13.739084 13.958969 12.959264 11.629405 33 H 9.508110 10.859786 11.418598 10.730035 9.361365 34 H 8.930908 10.212542 10.597682 9.780837 8.437133 35 H 11.152642 12.179134 12.099183 10.973432 9.829085 36 H 6.252519 7.325334 7.314224 6.223273 4.923512 37 H 2.884884 4.218199 5.267032 5.308199 4.319899 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300896 9.451882 9.560789 8.541516 7.253620 43 H 7.710231 8.960910 9.317967 8.508401 7.182900 31 32 33 34 35 31 C 0.000000 32 H 15.319623 0.000000 33 H 12.837301 4.164441 0.000000 34 H 11.983952 5.223553 3.852240 0.000000 35 H 13.306170 6.127076 7.329624 4.260525 0.000000 36 H 8.631924 6.781919 5.425937 4.510732 5.821340 37 H 6.598477 10.681996 7.213095 6.970211 10.069042 38 H 4.576446 12.487335 9.237024 8.839105 11.425740 39 H 2.672267 14.623639 11.576033 11.020440 13.141314 40 H 2.674152 13.303235 11.360619 10.303517 11.100500 41 H 4.593662 10.882747 8.935314 7.895421 8.977376 42 H 10.884594 4.586778 3.829322 4.541470 6.136481 43 H 10.692803 5.131888 2.758349 4.519481 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607791 2.211026 0.000000 39 H 8.326328 4.659039 2.450596 0.000000 40 H 6.547832 6.333917 4.960889 4.306018 0.000000 41 H 4.114863 4.805119 4.303109 4.959284 2.478255 42 H 2.668563 7.062682 8.474435 10.385477 8.879475 43 H 3.314976 6.034959 7.673004 9.783324 9.040155 41 42 43 41 H 0.000000 42 H 6.513388 0.000000 43 H 6.670148 1.782829 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): 0.3167425 0.0585090 0.0553884 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 2805.6455599200 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1697 178. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2010 726. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000199 0.000000058 0.000000177 2 9 -0.000001517 -0.000000479 0.000000721 3 9 -0.000000633 -0.000000231 -0.000000461 4 8 -0.000000505 -0.000000170 -0.000000024 5 1 -0.000000560 -0.000000172 0.000000280 6 7 -0.000001302 -0.000000515 -0.000000687 7 7 -0.000001428 -0.000000372 -0.000000853 8 7 -0.000000717 -0.000000323 -0.000000688 9 7 0.000000509 0.000000173 0.000000063 10 7 0.000002558 0.000000824 0.000000482 11 6 -0.000001537 -0.000000530 -0.000000752 12 6 -0.000001442 -0.000000357 -0.000000702 13 6 -0.000000588 -0.000000187 -0.000000632 14 6 -0.000000464 -0.000000174 -0.000000191 15 6 -0.000000796 -0.000000266 0.000000015 16 6 -0.000001017 -0.000000321 0.000000312 17 6 -0.000001292 -0.000000395 0.000000421 18 6 -0.000001287 -0.000000402 0.000000360 19 6 -0.000001072 -0.000000377 0.000000015 20 6 -0.000000710 -0.000000220 -0.000000178 21 6 -0.000000114 -0.000000021 -0.000000202 22 6 0.000000161 0.000000023 0.000000110 23 6 0.000000716 0.000000250 0.000000272 24 6 0.000000811 0.000000251 0.000000257 25 6 0.000001144 0.000000400 0.000000243 26 6 0.000001469 0.000000483 0.000000371 27 6 0.000001813 0.000000567 0.000000481 28 6 0.000001898 0.000000588 0.000000362 29 6 0.000001607 0.000000546 0.000000227 30 6 0.000001253 0.000000356 0.000000174 31 6 0.000002209 0.000000761 0.000000539 32 1 -0.000001797 -0.000000599 -0.000000916 33 1 -0.000000974 -0.000000325 -0.000000504 34 1 -0.000001053 -0.000000337 0.000000404 35 1 -0.000001470 -0.000000472 0.000000477 36 1 -0.000000083 -0.000000017 -0.000000226 37 1 0.000000844 0.000000275 0.000000401 38 1 0.000001402 0.000000477 0.000000494 39 1 0.000002041 0.000000668 0.000000587 40 1 0.000001641 0.000000539 0.000000195 41 1 0.000001011 0.000000331 0.000000091 42 1 -0.000000538 -0.000000174 -0.000000803 43 1 -0.000000389 -0.000000134 -0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002558 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000026 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= 6.28D-11 DEPred=-1.15D-11 R=-5.46D+00 Trust test=-5.46D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.12361469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365007D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 -0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 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2.01295 0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10572 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31345 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04185 0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00000 0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00000 0.00000 -2.17957 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10033 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0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08283 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09275 -0.00000 0.00000 -0.00004 -0.00004 -3.09279 D80 0.04965 -0.00000 0.00000 -0.00004 -0.00004 0.04960 D81 0.05914 -0.00000 0.00000 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0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.925239D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200632 5.357082 7.722679 2 9 0 -0.350327 7.417673 1.470749 3 9 0 2.953034 10.149579 4.813953 4 8 0 2.730515 5.925538 5.047785 5 1 0 1.785864 5.732433 4.980418 6 7 0 5.157763 6.088617 1.631130 7 7 0 4.905915 8.150337 2.525103 8 7 0 4.746081 7.199313 3.470548 9 7 0 1.883078 7.727619 8.746274 10 7 0 -0.105864 9.147190 15.942162 11 6 0 5.151229 7.434029 1.443933 12 6 0 4.894558 5.980228 2.920180 13 6 0 4.414734 7.548953 4.827991 14 6 0 2.915055 7.316999 5.135231 15 6 0 2.014598 8.094479 4.123516 16 6 0 1.193859 7.391057 3.236689 17 6 0 0.433601 8.105359 2.323386 18 6 0 0.416632 9.500920 2.307411 19 6 0 1.256354 10.198351 3.160837 20 6 0 2.045560 9.486272 4.024506 21 6 0 2.563430 7.842090 6.471009 22 6 0 2.206545 7.121618 7.593470 23 6 0 1.769023 5.504592 9.340600 24 6 0 1.643030 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069447 6.427817 12.128643 27 6 0 0.715375 6.893326 13.384776 28 6 0 0.558098 8.269106 13.595890 29 6 0 0.758878 9.171606 12.542467 30 6 0 1.112196 8.695746 11.291217 31 6 0 0.191981 8.753359 14.890242 32 1 0 5.338805 7.900879 0.486268 33 1 0 4.803951 5.067564 3.491069 34 1 0 1.168696 6.308310 3.199116 35 1 0 -0.299764 9.996166 1.651403 36 1 0 2.577581 8.920124 6.596197 37 1 0 1.618275 4.621558 9.947180 38 1 0 1.190699 5.359526 11.987086 39 1 0 0.561428 6.197749 14.202220 40 1 0 0.636732 10.236137 12.709724 41 1 0 1.268898 9.385408 10.469552 42 1 0 4.668679 8.597140 4.970093 43 1 0 4.999623 6.932015 5.514442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059749 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798734 4.440847 4.571781 0.966537 0.000000 6 N 6.810781 5.668437 5.610937 4.194242 4.765953 7 N 6.491196 5.410780 3.612415 4.005748 4.648607 8 N 5.287130 5.479074 3.704568 2.858791 3.632400 9 N 2.601545 7.616918 4.740659 4.200532 4.262850 10 N 9.340490 14.576446 11.584416 11.709464 11.636109 11 C 7.241711 5.501646 4.854205 4.595993 5.169898 12 C 5.541619 5.628136 4.973870 3.035256 3.737642 13 C 4.252737 5.830448 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525696 3.617749 2.362372 2.463963 2.523066 16 C 5.027400 2.346010 3.632066 2.790900 2.478325 17 C 6.310926 1.347013 4.090148 4.177293 3.810408 18 C 7.048346 2.372372 3.624479 5.064292 4.818844 19 C 6.718627 3.629048 2.369366 4.898026 4.851359 20 C 5.545335 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802819 2.867426 2.393043 2.697614 22 C 1.769270 6.641759 4.177501 2.861060 2.989122 23 C 1.680987 8.371743 6.593052 4.419268 4.366163 24 C 2.560208 8.510934 6.059648 4.890891 4.877310 25 C 3.989390 9.733950 7.067454 6.350242 6.312805 26 C 4.673176 10.797512 8.420458 7.290404 7.217612 27 C 6.051891 11.973082 9.437654 8.631502 8.551424 28 C 6.758137 12.188897 9.294855 9.125887 9.064683 29 C 6.313447 11.264526 8.093249 8.402058 8.370615 30 C 5.006579 10.010696 6.888923 7.019505 7.004372 31 C 8.181891 13.496701 10.540609 10.550577 10.481939 32 H 8.287621 5.793869 5.429310 5.613607 6.125596 33 H 4.976707 6.014257 5.568015 2.731048 3.430607 34 H 4.736280 2.554480 4.532870 2.450177 1.971184 35 H 8.039494 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197480 3.374687 3.660455 37 H 2.414237 9.140215 7.660980 5.190521 5.092234 38 H 4.382366 10.826082 8.803651 7.130589 7.041780 39 H 6.736331 12.822240 10.463092 9.411839 9.314364 40 H 7.149936 11.628954 8.228970 9.037173 9.019202 41 H 4.963955 9.352664 5.950300 6.595648 6.613778 42 H 4.915889 6.231129 2.319027 3.301511 4.064145 43 H 3.897574 6.723785 3.877103 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929589 6.025710 0.000000 10 N 15.552051 14.357197 13.523194 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516785 12 C 1.320105 2.205808 1.345778 6.787176 14.304052 13 C 3.592297 2.430270 1.440379 4.668421 12.104337 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639157 12.053421 16 C 4.470649 3.855155 3.565071 5.562718 12.891949 17 C 5.183067 4.477087 4.553502 6.595239 13.669218 18 C 5.880433 4.693093 5.039286 6.837691 13.649343 19 C 5.869491 4.232944 4.611762 6.139577 12.896622 20 C 5.192121 3.494933 3.581880 5.041266 12.115038 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732480 5.833798 4.842909 1.341949 8.896676 23 C 8.441599 7.955568 6.796505 2.303928 7.769450 24 C 8.857444 8.011277 6.991071 1.335947 6.853958 25 C 10.280553 9.321500 8.355857 2.435663 5.383672 26 C 11.270633 10.483966 9.437980 3.713745 4.829004 27 C 12.590893 11.707826 10.706640 4.855438 3.506360 28 C 13.002575 11.894534 11.009370 5.056437 2.591693 29 C 12.161920 10.889834 10.103833 4.214262 3.508034 30 C 10.792637 9.567367 8.752559 2.829887 4.828951 31 C 14.407078 13.246941 12.392106 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574540 13.992118 34 H 4.291795 4.220682 3.696653 5.770247 13.117507 35 H 6.712225 5.591916 6.049151 7.761978 14.317268 36 H 6.271097 4.752632 4.175316 2.554845 9.726228 37 H 9.156251 8.851445 7.640337 3.340646 7.706739 38 H 11.113730 10.541374 9.410472 4.073096 5.627620 39 H 13.385459 12.611194 11.562147 5.818471 3.488823 40 H 12.664000 11.238460 10.558003 4.853346 3.490832 41 H 10.203421 8.824259 8.115163 2.468838 5.647671 42 H 4.204827 2.496775 2.051474 4.772335 11.978528 43 H 3.976989 3.229433 2.076833 4.559669 11.819914 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177895 3.769913 2.560183 1.561687 0.000000 16 C 4.344720 3.973133 3.595999 2.563682 1.398169 17 C 4.845631 4.977196 4.736249 3.832180 2.395859 18 C 5.237751 5.729099 5.113542 4.359839 2.798179 19 C 5.075361 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637787 2.492542 1.477722 2.423972 22 C 6.825363 5.510701 3.564631 2.565755 3.608862 23 C 8.804510 7.156605 5.616302 4.720523 5.829734 24 C 9.012892 7.592358 5.670560 4.786020 5.750354 25 C 10.377927 9.017943 6.991399 6.156783 7.027246 26 C 11.482005 9.981363 8.108478 7.287299 8.231229 27 C 12.749623 11.305180 9.345249 8.548280 9.428769 28 C 13.017844 11.747963 9.605640 8.834280 9.585289 29 C 12.061898 10.948843 8.689732 7.934470 8.579964 30 C 10.717962 9.578860 7.348141 6.561052 7.249261 31 C 14.392289 13.156248 10.978667 10.229296 10.939764 32 H 1.081783 3.132121 4.452899 5.275256 4.931267 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495384 3.750665 3.837863 2.795669 2.181849 35 H 6.026684 6.687192 6.189188 5.445186 3.883816 36 H 5.947938 5.246377 2.895133 2.195067 2.666981 37 H 9.627926 7.871387 6.526555 5.665853 6.792151 38 H 11.451962 9.813899 8.151113 7.331645 8.366272 39 H 13.615012 12.087504 10.224964 9.434117 10.358067 40 H 12.455944 11.492476 9.144177 8.431196 8.955902 41 H 10.017094 9.040668 6.715360 5.953413 6.518799 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541184 4.669931 4.969507 4.268214 2.992808 22 C 4.481035 5.646669 6.066901 5.478813 4.284275 23 C 6.414616 7.601884 8.201546 7.777125 6.647640 24 C 6.526748 7.604447 7.972070 7.378923 6.293458 25 C 7.832315 8.819835 9.068338 8.414732 7.409754 26 C 8.944840 9.968025 10.311485 9.730026 8.716879 27 C 10.171547 11.131162 11.384060 10.758475 9.803439 28 C 10.415768 11.274381 11.356370 10.634843 9.762450 29 C 9.484571 10.279704 10.246070 9.450750 8.620338 30 C 8.159921 9.012827 9.046595 8.269322 7.368934 31 C 11.775607 12.585871 12.607020 11.865910 11.047042 32 H 5.000530 5.241931 5.486754 5.394266 5.087048 33 H 4.300708 5.449004 6.348563 6.246557 5.236245 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849475 4.837428 3.896306 2.686478 37 H 7.271928 8.465374 9.144298 8.791249 7.676333 38 H 8.983127 10.074715 10.556819 10.065843 9.009079 39 H 11.048385 12.031708 12.345784 11.764347 10.798282 40 H 9.906728 10.604598 10.430585 9.569044 8.830635 41 H 7.503158 8.288321 8.207329 7.353798 6.492457 42 H 4.066165 5.018246 5.097705 4.181058 2.926679 43 H 4.459004 5.692814 6.155333 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726748 3.019095 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548942 4.971855 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805807 9.843004 10.006238 11.351955 33 H 4.647361 5.272129 6.604453 7.213965 8.658959 34 H 3.873376 4.587914 6.222876 6.566118 7.934743 35 H 6.005541 7.060650 9.142093 8.880156 9.914671 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202791 4.841567 2.712819 2.746667 2.167436 39 H 8.153741 6.872810 5.057084 4.651610 3.403793 40 H 6.954509 6.191978 5.917820 4.623419 3.405013 41 H 4.477275 3.778329 4.072516 2.667565 2.149516 42 H 2.693496 3.888621 6.088776 5.900615 7.096785 43 H 2.770973 3.487061 5.207092 5.385778 6.700967 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487682 13.739096 13.958973 12.959259 11.629400 33 H 9.508127 10.859802 11.418605 10.730032 9.361360 34 H 8.930878 10.212513 10.597663 9.780830 8.437129 35 H 11.152596 12.179087 12.099150 10.973418 9.829076 36 H 6.252521 7.325335 7.314222 6.223267 4.923506 37 H 2.884886 4.218202 5.267036 5.308203 4.319903 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300920 9.451904 9.560798 8.541511 7.253613 43 H 7.710263 8.960940 9.317981 8.508397 7.182894 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837308 4.164441 0.000000 34 H 11.983933 5.223564 3.852241 0.000000 35 H 13.306135 6.127089 7.329624 4.260524 0.000000 36 H 8.631922 6.781920 5.425934 4.510730 5.821337 37 H 6.598481 10.682000 7.213100 6.970195 10.069021 38 H 4.576446 12.487356 9.237052 8.839066 11.425683 39 H 2.672267 14.623655 11.576055 11.020403 13.141256 40 H 2.674152 13.303224 11.360610 10.303517 11.100498 41 H 4.593663 10.882734 8.935300 7.895429 8.977387 42 H 10.884603 4.586778 3.829323 4.541473 6.136481 43 H 10.692817 5.131887 2.758351 4.519485 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607797 2.211026 0.000000 39 H 8.326331 4.659042 2.450596 0.000000 40 H 6.547824 6.333922 4.960889 4.306018 0.000000 41 H 4.114853 4.805123 4.303109 4.959284 2.478255 42 H 2.668562 7.062691 8.474472 10.385507 8.879459 43 H 3.314975 6.034973 7.673053 9.783364 9.040140 41 42 43 41 H 0.000000 42 H 6.513365 0.000000 43 H 6.670124 1.782829 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): 0.3167419 0.0585090 0.0553885 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 2805.6458069082 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1940. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2491 1755. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1940. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3216 1002. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 3 cycles NFock= 3 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 0.000000235 0.000000093 0.000000196 2 9 -0.000001541 -0.000000492 0.000000723 3 9 -0.000000564 -0.000000180 -0.000000462 4 8 -0.000000557 -0.000000183 0.000000002 5 1 -0.000000534 -0.000000176 0.000000271 6 7 -0.000001623 -0.000000448 -0.000000706 7 7 -0.000001092 -0.000000403 -0.000000818 8 7 -0.000001145 -0.000000347 -0.000000645 9 7 0.000000544 0.000000171 0.000000002 10 7 0.000002530 0.000000844 0.000000542 11 6 -0.000001530 -0.000000535 -0.000000901 12 6 -0.000000908 -0.000000383 -0.000000608 13 6 -0.000000585 -0.000000199 -0.000000613 14 6 -0.000000540 -0.000000142 -0.000000135 15 6 -0.000000769 -0.000000233 -0.000000027 16 6 -0.000001045 -0.000000336 0.000000277 17 6 -0.000001292 -0.000000420 0.000000446 18 6 -0.000001294 -0.000000442 0.000000279 19 6 -0.000001020 -0.000000279 0.000000028 20 6 -0.000000849 -0.000000295 -0.000000098 21 6 -0.000000132 -0.000000061 -0.000000063 22 6 0.000000221 0.000000123 -0.000000045 23 6 0.000000648 0.000000181 0.000000315 24 6 0.000000768 0.000000262 0.000000185 25 6 0.000001190 0.000000370 0.000000300 26 6 0.000001457 0.000000459 0.000000499 27 6 0.000001812 0.000000744 0.000000501 28 6 0.000001856 0.000000662 0.000000471 29 6 0.000001546 0.000000416 0.000000374 30 6 0.000001203 0.000000486 0.000000243 31 6 0.000002339 0.000000627 0.000000160 32 1 -0.000001812 -0.000000590 -0.000000918 33 1 -0.000000968 -0.000000311 -0.000000517 34 1 -0.000001044 -0.000000334 0.000000391 35 1 -0.000001470 -0.000000465 0.000000468 36 1 -0.000000085 -0.000000060 -0.000000250 37 1 0.000000844 0.000000261 0.000000453 38 1 0.000001446 0.000000441 0.000000457 39 1 0.000002069 0.000000671 0.000000546 40 1 0.000001636 0.000000506 0.000000161 41 1 0.000000997 0.000000324 0.000000069 42 1 -0.000000543 -0.000000192 -0.000000795 43 1 -0.000000399 -0.000000135 -0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002530 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000036 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= -5.96D-11 DEPred=-4.93D-12 R= 1.21D+01 Trust test= 1.21D+01 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.05639607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30957 0.69043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 0.00000 3.34344 R2 3.17660 0.00000 -0.00000 0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 -0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 -0.00000 0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 0.00000 2.53592 R14 2.52457 0.00000 -0.00000 0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 -0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 -0.00000 0.00000 -0.00000 2.06484 R21 2.95116 0.00000 -0.00000 0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 -0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63760 0.00000 -0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 -0.00000 0.00000 2.61840 R29 2.06044 0.00000 -0.00000 0.00000 -0.00000 2.06044 R30 2.58818 0.00000 -0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.102658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200619 5.357083 7.722677 2 9 0 -0.350315 7.417688 1.470731 3 9 0 2.953036 10.149580 4.813956 4 8 0 2.730500 5.925539 5.047783 5 1 0 1.785848 5.732439 4.980415 6 7 0 5.157762 6.088608 1.631137 7 7 0 4.905919 8.150330 2.525110 8 7 0 4.746078 7.199306 3.470554 9 7 0 1.883072 7.727621 8.746274 10 7 0 -0.105852 9.147186 15.942169 11 6 0 5.151234 7.434021 1.443940 12 6 0 4.894553 5.980220 2.920186 13 6 0 4.414728 7.548947 4.827995 14 6 0 2.915046 7.316999 5.135230 15 6 0 2.014597 8.094483 4.123511 16 6 0 1.193861 7.391065 3.236679 17 6 0 0.433610 8.105370 2.323372 18 6 0 0.416647 9.500931 2.307398 19 6 0 1.256366 10.198359 3.160830 20 6 0 2.045564 9.486276 4.024503 21 6 0 2.563421 7.842091 6.471008 22 6 0 2.206536 7.121619 7.593469 23 6 0 1.769014 5.504593 9.340599 24 6 0 1.643026 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068316 26 6 0 1.069483 6.427818 12.128653 27 6 0 0.715415 6.893327 13.384787 28 6 0 0.558105 8.269103 13.595894 29 6 0 0.758847 9.171602 12.542463 30 6 0 1.112162 8.695743 11.291211 31 6 0 0.191991 8.753355 14.890247 32 1 0 5.338814 7.900870 0.486276 33 1 0 4.803941 5.067556 3.491075 34 1 0 1.168696 6.308318 3.199105 35 1 0 -0.299743 9.996180 1.651386 36 1 0 2.577573 8.920125 6.596196 37 1 0 1.618264 4.621559 9.947179 38 1 0 1.190764 5.359530 11.987101 39 1 0 0.561497 6.197750 14.202237 40 1 0 0.636675 10.236130 12.709714 41 1 0 1.268836 9.385404 10.469540 42 1 0 4.668677 8.597132 4.970099 43 1 0 4.999612 6.932006 5.514448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059758 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785493 4.951084 4.236357 0.000000 5 H 2.798736 4.440849 4.571780 0.966537 0.000000 6 N 6.810777 5.668430 5.610940 4.194242 4.765955 7 N 6.491193 5.410774 3.612419 4.005748 4.648609 8 N 5.287126 5.479070 3.704571 2.858791 3.632402 9 N 2.601545 7.616929 4.740658 4.200532 4.262851 10 N 9.340489 14.576469 11.584417 11.709464 11.636111 11 C 7.241708 5.501639 4.854209 4.595993 5.169899 12 C 5.541615 5.628133 4.973873 3.035257 3.737645 13 C 4.252732 5.830446 2.983292 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525700 3.617749 2.362372 2.463963 2.523067 16 C 5.027407 2.346010 3.632066 2.790900 2.478327 17 C 6.310934 1.347013 4.090148 4.177293 3.810410 18 C 7.048353 2.372372 3.624479 5.064292 4.818845 19 C 6.718632 3.629048 2.369366 4.898025 4.851359 20 C 5.545338 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802822 2.867425 2.393043 2.697613 22 C 1.769270 6.641767 4.177500 2.861060 2.989122 23 C 1.680986 8.371757 6.593051 4.419267 4.366166 24 C 2.560208 8.510948 6.059647 4.890890 4.877312 25 C 3.989390 9.733968 7.067453 6.350242 6.312807 26 C 4.673175 10.797545 8.420456 7.290403 7.217619 27 C 6.051890 11.973115 9.437653 8.631502 8.551430 28 C 6.758136 12.188918 9.294855 9.125887 9.064684 29 C 6.313446 11.264533 8.093252 8.402058 8.370612 30 C 5.006579 10.010700 6.888926 7.019505 7.004368 31 C 8.181890 13.496723 10.540610 10.550577 10.481941 32 H 8.287618 5.793860 5.429313 5.613606 6.125598 33 H 4.976702 6.014255 5.568018 2.731049 3.430610 34 H 4.736287 2.554481 4.532870 2.450176 1.971188 35 H 8.039503 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197479 3.374687 3.660453 37 H 2.414237 9.140230 7.660980 5.190521 5.092237 38 H 4.382365 10.826125 8.803647 7.130588 7.041792 39 H 6.736331 12.822282 10.463090 9.411839 9.314374 40 H 7.149935 11.628952 8.228975 9.037173 9.019196 41 H 4.963955 9.352653 5.950305 6.595648 6.613769 42 H 4.915884 6.231128 2.319030 3.301511 4.064145 43 H 3.897566 6.723783 3.877105 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929587 6.025707 0.000000 10 N 15.552047 14.357195 13.523189 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516782 12 C 1.320104 2.205808 1.345778 6.787174 14.304047 13 C 3.592297 2.430270 1.440379 4.668417 12.104332 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484970 3.304201 2.947657 4.639162 12.053429 16 C 4.470645 3.855150 3.565068 5.562726 12.891963 17 C 5.183062 4.477082 4.553499 6.595249 13.669236 18 C 5.880430 4.693089 5.039284 6.837701 13.649363 19 C 5.869490 4.232943 4.611761 6.139585 12.896636 20 C 5.192122 3.494934 3.581881 5.041270 12.115046 21 C 5.764517 4.599176 3.765620 2.377565 9.926288 22 C 6.732478 5.833797 4.842907 1.341949 8.896676 23 C 8.441594 7.955564 6.796499 2.303928 7.769448 24 C 8.857440 8.011273 6.991066 1.335947 6.853958 25 C 10.280549 9.321496 8.355852 2.435663 5.383671 26 C 11.270623 10.483955 9.437967 3.713744 4.829004 27 C 12.590883 11.707817 10.706629 4.855437 3.506360 28 C 13.002571 11.894531 11.009365 5.056437 2.591693 29 C 12.161922 10.889838 10.103836 4.214263 3.508034 30 C 10.792640 9.567372 8.752563 2.829888 4.828951 31 C 14.407074 13.246938 12.392101 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434181 33 H 2.151071 3.232179 2.132633 6.574537 13.992111 34 H 4.291789 4.220677 3.696648 5.770255 13.117520 35 H 6.712220 5.591912 6.049148 7.761990 14.317292 36 H 6.271098 4.752633 4.175317 2.554846 9.726230 37 H 9.156246 8.851441 7.640332 3.340646 7.706736 38 H 11.113713 10.541357 9.410452 4.073095 5.627621 39 H 13.385445 12.611181 11.562131 5.818470 3.488823 40 H 12.664006 11.238469 10.558011 4.853348 3.490832 41 H 10.203430 8.824270 8.115174 2.468841 5.647671 42 H 4.204827 2.496776 2.051474 4.772331 11.978522 43 H 3.976989 3.229433 2.076833 4.559662 11.819904 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560183 1.561687 0.000000 16 C 4.344716 3.973131 3.595997 2.563681 1.398169 17 C 4.845625 4.977194 4.736248 3.832179 2.395859 18 C 5.237747 5.729098 5.113541 4.359839 2.798179 19 C 5.075360 5.575573 4.446805 3.866744 2.434741 20 C 4.529486 4.650665 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825361 5.510699 3.564627 2.565755 3.608866 23 C 8.804506 7.156600 5.616296 4.720523 5.829739 24 C 9.012888 7.592354 5.670554 4.786020 5.750360 25 C 10.377923 9.017938 6.991394 6.156783 7.027253 26 C 11.481995 9.981350 8.108464 7.287297 8.231239 27 C 12.749615 11.305168 9.345236 8.548279 9.428780 28 C 13.017841 11.747958 9.605635 8.834281 9.585296 29 C 12.061901 10.948844 8.689734 7.934472 8.579968 30 C 10.717966 9.578862 7.348145 6.561054 7.249264 31 C 14.392286 13.156243 10.978662 10.229296 10.939772 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495377 3.750661 3.837860 2.795668 2.181849 35 H 6.026678 6.687190 6.189187 5.445186 3.883816 36 H 5.947938 5.246378 2.895133 2.195067 2.666982 37 H 9.627922 7.871382 6.526550 5.665853 6.792156 38 H 11.451946 9.813881 8.151091 7.331641 8.366284 39 H 13.614999 12.087488 10.224947 9.434115 10.358080 40 H 12.455952 11.492483 9.144186 8.431199 8.955903 41 H 10.017103 9.040677 6.715373 5.953416 6.518797 42 H 3.744260 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541186 4.669934 4.969510 4.268216 2.992809 22 C 4.481042 5.646676 6.066908 5.478818 4.284278 23 C 6.414626 7.601896 8.201557 7.777133 6.647644 24 C 6.526758 7.604460 7.972082 7.378931 6.293462 25 C 7.832326 8.819850 9.068353 8.414743 7.409760 26 C 8.944860 9.968051 10.311511 9.730043 8.716888 27 C 10.171566 11.131189 11.384086 10.758493 9.803449 28 C 10.415781 11.274399 11.356388 10.634856 9.762458 29 C 9.484576 10.279710 10.246078 9.450756 8.620343 30 C 8.159924 9.012830 9.046600 8.269326 7.368937 31 C 11.775620 12.585889 12.607039 11.865924 11.047050 32 H 5.000525 5.241924 5.486748 5.394264 5.087048 33 H 4.300707 5.449003 6.348563 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837429 3.896307 2.686479 37 H 7.271938 8.465386 9.144310 8.791257 7.676337 38 H 8.983153 10.074749 10.556851 10.065865 9.009089 39 H 11.048410 12.031742 12.345817 11.764369 10.798293 40 H 9.906728 10.604597 10.430585 9.569046 8.830637 41 H 7.503152 8.288313 8.207322 7.353794 6.492456 42 H 4.066164 5.018245 5.097704 4.181058 2.926679 43 H 4.459003 5.692813 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471990 5.548943 4.971853 3.755161 2.420694 30 C 5.105804 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621182 5.691925 4.221625 32 H 6.597217 7.805805 9.843000 10.006235 11.351952 33 H 4.647362 5.272127 6.604447 7.213960 8.658954 34 H 3.873379 4.587920 6.222886 6.566128 7.934754 35 H 6.005544 7.060658 9.142107 8.880171 9.914689 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943585 38 H 6.202788 4.841565 2.712819 2.746667 2.167436 39 H 8.153739 6.872809 5.057083 4.651609 3.403793 40 H 6.954512 6.191979 5.917819 4.623419 3.405013 41 H 4.477278 3.778331 4.072515 2.667565 2.149516 42 H 2.693495 3.888618 6.088770 5.900609 7.096779 43 H 2.770972 3.487055 5.207082 5.385769 6.700957 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487674 13.739088 13.958971 12.959263 11.629404 33 H 9.508114 10.859789 11.418599 10.730033 9.361362 34 H 8.930899 10.212533 10.597676 9.780834 8.437131 35 H 11.152628 12.179119 12.099173 10.973427 9.829082 36 H 6.252520 7.325334 7.314223 6.223271 4.923510 37 H 2.884885 4.218201 5.267034 5.308200 4.319900 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300904 9.451889 9.560793 8.541515 7.253618 43 H 7.710241 8.960919 9.317971 8.508400 7.182898 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837302 4.164441 0.000000 34 H 11.983946 5.223557 3.852239 0.000000 35 H 13.306159 6.127082 7.329624 4.260525 0.000000 36 H 8.631923 6.781921 5.425935 4.510731 5.821339 37 H 6.598479 10.681997 7.213094 6.970206 10.069036 38 H 4.576446 12.487341 9.237031 8.839093 11.425723 39 H 2.672267 14.623644 11.576038 11.020428 13.141296 40 H 2.674152 13.303232 11.360615 10.303516 11.100499 41 H 4.593662 10.882744 8.935309 7.895423 8.977378 42 H 10.884597 4.586778 3.829323 4.541471 6.136480 43 H 10.692807 5.131888 2.758351 4.519482 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607793 2.211027 0.000000 39 H 8.326329 4.659041 2.450596 0.000000 40 H 6.547829 6.333919 4.960889 4.306018 0.000000 41 H 4.114860 4.805120 4.303109 4.959284 2.478255 42 H 2.668563 7.062685 8.474447 10.385487 8.879471 43 H 3.314975 6.034963 7.673020 9.783336 9.040150 41 42 43 41 H 0.000000 42 H 6.513381 0.000000 43 H 6.670141 1.782829 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): 0.3167423 0.0585090 0.0553885 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 2805.6456604032 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 119. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2901 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1951 1834. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000220 0.000000077 0.000000213 2 9 -0.000001535 -0.000000489 0.000000723 3 9 -0.000000548 -0.000000170 -0.000000433 4 8 -0.000000525 -0.000000154 0.000000000 5 1 -0.000000563 -0.000000186 0.000000274 6 7 -0.000001497 -0.000000495 -0.000000746 7 7 -0.000001224 -0.000000463 -0.000000794 8 7 -0.000000979 -0.000000286 -0.000000714 9 7 0.000000513 0.000000191 0.000000082 10 7 0.000002548 0.000000823 0.000000481 11 6 -0.000001539 -0.000000485 -0.000000822 12 6 -0.000001117 -0.000000347 -0.000000574 13 6 -0.000000587 -0.000000211 -0.000000652 14 6 -0.000000481 -0.000000135 -0.000000245 15 6 -0.000000791 -0.000000309 -0.000000001 16 6 -0.000001021 -0.000000326 0.000000307 17 6 -0.000001270 -0.000000382 0.000000446 18 6 -0.000001275 -0.000000388 0.000000330 19 6 -0.000001086 -0.000000371 -0.000000024 20 6 -0.000000834 -0.000000270 -0.000000149 21 6 -0.000000112 -0.000000036 -0.000000166 22 6 0.000000177 0.000000012 0.000000072 23 6 0.000000678 0.000000221 0.000000282 24 6 0.000000782 0.000000243 0.000000210 25 6 0.000001173 0.000000391 0.000000278 26 6 0.000001462 0.000000481 0.000000405 27 6 0.000001813 0.000000558 0.000000466 28 6 0.000001884 0.000000594 0.000000391 29 6 0.000001604 0.000000543 0.000000219 30 6 0.000001249 0.000000391 0.000000175 31 6 0.000002234 0.000000758 0.000000510 32 1 -0.000001806 -0.000000597 -0.000000927 33 1 -0.000000968 -0.000000331 -0.000000512 34 1 -0.000001049 -0.000000324 0.000000397 35 1 -0.000001462 -0.000000478 0.000000488 36 1 -0.000000085 -0.000000009 -0.000000232 37 1 0.000000847 0.000000282 0.000000423 38 1 0.000001413 0.000000462 0.000000475 39 1 0.000002039 0.000000670 0.000000576 40 1 0.000001645 0.000000545 0.000000196 41 1 0.000001013 0.000000326 0.000000098 42 1 -0.000000544 -0.000000189 -0.000000792 43 1 -0.000000392 -0.000000138 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002548 RMS 0.000000792 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 0.000000015 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 DE= 6.37D-12 DEPred=-1.10D-11 R=-5.77D-01 Trust test=-5.77D-01 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.97464239D-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: 0.68116 0.31884 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 -0.00000 0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 -0.00000 0.00000 -0.00000 2.54549 R4 2.59568 0.00000 -0.00000 0.00000 0.00000 2.59568 R5 1.82649 0.00000 -0.00000 0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 -0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 -0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 -0.00000 0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 -0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 -0.00000 0.00000 -0.00000 2.92587 R19 2.05570 -0.00000 -0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 0.00000 -0.00000 0.00000 2.95116 R22 2.79249 0.00000 -0.00000 0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 -0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 -0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 0.00000 2.63760 R28 2.61840 -0.00000 -0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 -0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 -0.00000 0.00000 0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 0.00000 -0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R46 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 -0.00000 0.00000 -0.00000 1.78742 A4 1.78572 0.00000 -0.00000 0.00000 0.00000 1.78572 A5 1.91617 0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 -0.00000 -0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 -0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 -0.00000 0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 -0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 -0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 -0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 -0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 -0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 -0.00000 0.00000 0.00000 1.87895 A17 1.90908 0.00000 0.00000 -0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 0.00000 1.92255 A19 1.88517 -0.00000 -0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 0.00000 -0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 -0.00000 0.00000 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0.00000 -3.12761 D41 2.00500 0.00000 0.00000 0.00000 0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 -0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00000 0.00000 -2.17957 D44 1.01785 0.00000 0.00000 -0.00000 0.00000 1.01786 D45 0.10033 -0.00000 -0.00000 -0.00000 -0.00000 0.10032 D46 -3.03403 -0.00000 -0.00000 -0.00000 -0.00000 -3.03404 D47 -1.94736 -0.00000 -0.00000 -0.00000 -0.00000 -1.94736 D48 1.20147 -0.00000 -0.00000 0.00000 -0.00000 1.20147 D49 2.23810 -0.00000 -0.00000 -0.00000 -0.00000 2.23810 D50 -0.89626 -0.00000 -0.00000 -0.00000 -0.00000 -0.89626 D51 -3.10972 -0.00000 -0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 -0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 -0.00000 0.00000 -3.12592 D57 -3.03383 0.00000 -0.00000 0.00000 0.00000 -3.03383 D58 0.07048 0.00000 0.00000 -0.00000 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3.13505 D77 -3.13204 -0.00000 -0.00000 -0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D79 -3.09276 -0.00000 -0.00001 0.00000 -0.00001 -3.09277 D80 0.04963 -0.00000 -0.00001 0.00000 -0.00001 0.04962 D81 0.05912 -0.00000 -0.00001 -0.00000 -0.00001 0.05911 D82 -3.08167 -0.00000 -0.00001 -0.00000 -0.00001 -3.08168 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 -0.00000 0.00000 -0.00000 0.00725 D85 0.00218 0.00000 -0.00000 0.00000 -0.00000 0.00218 D86 -3.13514 -0.00000 -0.00000 -0.00000 -0.00000 -3.13515 D87 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13671 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D98 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 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=-1.765147D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200623 5.357082 7.722678 2 9 0 -0.350320 7.417683 1.470737 3 9 0 2.953036 10.149580 4.813955 4 8 0 2.730505 5.925538 5.047783 5 1 0 1.785853 5.732437 4.980416 6 7 0 5.157762 6.088612 1.631134 7 7 0 4.905917 8.150333 2.525108 8 7 0 4.746079 7.199308 3.470551 9 7 0 1.883074 7.727620 8.746274 10 7 0 -0.105856 9.147188 15.942167 11 6 0 5.151232 7.434024 1.443937 12 6 0 4.894555 5.980223 2.920183 13 6 0 4.414730 7.548949 4.827994 14 6 0 2.915050 7.316999 5.135231 15 6 0 2.014598 8.094482 4.123513 16 6 0 1.193861 7.391062 3.236682 17 6 0 0.433607 8.105366 2.323377 18 6 0 0.416642 9.500928 2.307403 19 6 0 1.256362 10.198356 3.160833 20 6 0 2.045563 9.486275 4.024504 21 6 0 2.563424 7.842090 6.471008 22 6 0 2.206539 7.121618 7.593470 23 6 0 1.769016 5.504592 9.340600 24 6 0 1.643027 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068316 26 6 0 1.069471 6.427818 12.128650 27 6 0 0.715402 6.893327 13.384784 28 6 0 0.558102 8.269104 13.595893 29 6 0 0.758857 9.171604 12.542464 30 6 0 1.112173 8.695744 11.291213 31 6 0 0.191988 8.753357 14.890245 32 1 0 5.338810 7.900874 0.486273 33 1 0 4.803945 5.067559 3.491072 34 1 0 1.168696 6.308315 3.199109 35 1 0 -0.299750 9.996175 1.651392 36 1 0 2.577576 8.920124 6.596196 37 1 0 1.618267 4.621559 9.947179 38 1 0 1.190743 5.359529 11.987096 39 1 0 0.561474 6.197750 14.202232 40 1 0 0.636693 10.236133 12.709717 41 1 0 1.268856 9.385405 10.469543 42 1 0 4.668678 8.597134 4.970097 43 1 0 4.999616 6.932008 5.514446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059755 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440848 4.571781 0.966537 0.000000 6 N 6.810780 5.668432 5.610938 4.194242 4.765955 7 N 6.491194 5.410776 3.612417 4.005749 4.648609 8 N 5.287128 5.479071 3.704570 2.858792 3.632402 9 N 2.601545 7.616925 4.740658 4.200532 4.262851 10 N 9.340489 14.576461 11.584416 11.709464 11.636110 11 C 7.241710 5.501641 4.854207 4.595993 5.169899 12 C 5.541618 5.628134 4.973872 3.035257 3.737644 13 C 4.252734 5.830446 2.983292 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525699 3.617749 2.362372 2.463963 2.523067 16 C 5.027405 2.346010 3.632066 2.790900 2.478326 17 C 6.310931 1.347013 4.090148 4.177293 3.810410 18 C 7.048350 2.372372 3.624479 5.064292 4.818845 19 C 6.718630 3.629048 2.369366 4.898025 4.851359 20 C 5.545337 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802821 2.867426 2.393043 2.697614 22 C 1.769270 6.641764 4.177500 2.861060 2.989122 23 C 1.680986 8.371752 6.593051 4.419268 4.366165 24 C 2.560208 8.510943 6.059647 4.890891 4.877311 25 C 3.989390 9.733961 7.067453 6.350242 6.312806 26 C 4.673175 10.797534 8.420456 7.290403 7.217617 27 C 6.051890 11.973104 9.437653 8.631502 8.551428 28 C 6.758136 12.188911 9.294855 9.125887 9.064684 29 C 6.313447 11.264531 8.093251 8.402058 8.370613 30 C 5.006579 10.010698 6.888925 7.019505 7.004370 31 C 8.181890 13.496715 10.540610 10.550577 10.481940 32 H 8.287620 5.793862 5.429311 5.613607 6.125597 33 H 4.976705 6.014257 5.568017 2.731050 3.430610 34 H 4.736285 2.554481 4.532870 2.450176 1.971187 35 H 8.039500 2.585308 4.539378 6.106390 5.797552 36 H 3.755838 6.090996 2.197479 3.374687 3.660454 37 H 2.414237 9.140225 7.660980 5.190522 5.092236 38 H 4.382366 10.826111 8.803648 7.130588 7.041788 39 H 6.736331 12.822268 10.463090 9.411839 9.314371 40 H 7.149935 11.628952 8.228973 9.037173 9.019198 41 H 4.963955 9.352656 5.950303 6.595648 6.613772 42 H 4.915886 6.231129 2.319029 3.301511 4.064145 43 H 3.897569 6.723784 3.877105 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002197 6.929587 6.025709 0.000000 10 N 15.552049 14.357195 13.523191 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516783 12 C 1.320105 2.205808 1.345778 6.787175 14.304049 13 C 3.592297 2.430270 1.440379 4.668418 12.104334 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484970 3.304201 2.947657 4.639160 12.053426 16 C 4.470646 3.855152 3.565069 5.562724 12.891958 17 C 5.183063 4.477084 4.553500 6.595245 13.669230 18 C 5.880430 4.693090 5.039285 6.837698 13.649356 19 C 5.869490 4.232943 4.611761 6.139582 12.896631 20 C 5.192121 3.494934 3.581881 5.041268 12.115043 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732479 5.833797 4.842908 1.341949 8.896676 23 C 8.441596 7.955566 6.796502 2.303928 7.769449 24 C 8.857442 8.011275 6.991068 1.335947 6.853958 25 C 10.280551 9.321498 8.355854 2.435663 5.383671 26 C 11.270627 10.483959 9.437971 3.713744 4.829004 27 C 12.590887 11.707820 10.706633 4.855437 3.506360 28 C 13.002572 11.894532 11.009367 5.056437 2.591693 29 C 12.161922 10.889836 10.103835 4.214263 3.508034 30 C 10.792639 9.567370 8.752562 2.829888 4.828951 31 C 14.407075 13.246939 12.392103 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434181 33 H 2.151071 3.232179 2.132633 6.574539 13.992115 34 H 4.291791 4.220679 3.696650 5.770252 13.117515 35 H 6.712221 5.591913 6.049149 7.761985 14.317283 36 H 6.271098 4.752632 4.175316 2.554845 9.726229 37 H 9.156249 8.851443 7.640334 3.340646 7.706737 38 H 11.113720 10.541363 9.410459 4.073095 5.627621 39 H 13.385450 12.611185 11.562136 5.818470 3.488823 40 H 12.664005 11.238466 10.558008 4.853347 3.490832 41 H 10.203427 8.824266 8.115170 2.468840 5.647671 42 H 4.204827 2.496776 2.051474 4.772332 11.978524 43 H 3.976989 3.229433 2.076833 4.559665 11.819908 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560183 1.561687 0.000000 16 C 4.344717 3.973132 3.595998 2.563681 1.398169 17 C 4.845626 4.977195 4.736248 3.832179 2.395859 18 C 5.237747 5.729098 5.113542 4.359839 2.798179 19 C 5.075359 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650665 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423973 22 C 6.825362 5.510700 3.564629 2.565755 3.608865 23 C 8.804508 7.156603 5.616298 4.720523 5.829737 24 C 9.012890 7.592356 5.670556 4.786020 5.750358 25 C 10.377924 9.017941 6.991396 6.156783 7.027250 26 C 11.481999 9.981355 8.108469 7.287298 8.231236 27 C 12.749618 11.305173 9.345241 8.548279 9.428776 28 C 13.017842 11.747960 9.605637 8.834281 9.585294 29 C 12.061900 10.948845 8.689734 7.934471 8.579966 30 C 10.717965 9.578862 7.348144 6.561053 7.249263 31 C 14.392287 13.156245 10.978664 10.229296 10.939769 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495380 3.750663 3.837861 2.795668 2.181849 35 H 6.026679 6.687190 6.189188 5.445186 3.883816 36 H 5.947938 5.246378 2.895133 2.195067 2.666982 37 H 9.627924 7.871385 6.526552 5.665853 6.792154 38 H 11.451952 9.813888 8.151098 7.331643 8.366280 39 H 13.615003 12.087494 10.224952 9.434116 10.358076 40 H 12.455949 11.492481 9.144183 8.431198 8.955903 41 H 10.017100 9.040674 6.715369 5.953415 6.518797 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541185 4.669933 4.969509 4.268215 2.992809 22 C 4.481039 5.646674 6.066906 5.478816 4.284277 23 C 6.414622 7.601891 8.201553 7.777130 6.647642 24 C 6.526754 7.604455 7.972078 7.378928 6.293461 25 C 7.832322 8.819845 9.068347 8.414739 7.409757 26 C 8.944853 9.968042 10.311502 9.730037 8.716885 27 C 10.171560 11.131180 11.384077 10.758486 9.803445 28 C 10.415776 11.274392 11.356382 10.634851 9.762455 29 C 9.484574 10.279708 10.246075 9.450754 8.620341 30 C 8.159923 9.012829 9.046598 8.269324 7.368936 31 C 11.775616 12.585883 12.607032 11.865919 11.047047 32 H 5.000526 5.241925 5.486749 5.394263 5.087047 33 H 4.300708 5.449003 6.348563 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941958 4.849476 4.837429 3.896307 2.686478 37 H 7.271935 8.465382 9.144306 8.791254 7.676335 38 H 8.983144 10.074738 10.556840 10.065857 9.009085 39 H 11.048402 12.031730 12.345805 11.764362 10.798289 40 H 9.906728 10.604597 10.430585 9.569044 8.830636 41 H 7.503153 8.288315 8.207323 7.353795 6.492456 42 H 4.066165 5.018246 5.097705 4.181059 2.926680 43 H 4.459003 5.692813 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471990 5.548943 4.971854 3.755162 2.420694 30 C 5.105804 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621182 5.691925 4.221625 32 H 6.597217 7.805805 9.843002 10.006236 11.351953 33 H 4.647362 5.272129 6.604450 7.213963 8.658957 34 H 3.873378 4.587918 6.222883 6.566125 7.934750 35 H 6.005543 7.060655 9.142102 8.880165 9.914683 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202789 4.841565 2.712819 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954511 6.191979 5.917819 4.623419 3.405013 41 H 4.477277 3.778330 4.072516 2.667565 2.149516 42 H 2.693495 3.888619 6.088772 5.900611 7.096781 43 H 2.770973 3.487057 5.207086 5.385772 6.700961 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487677 13.739091 13.958971 12.959261 11.629402 33 H 9.508120 10.859795 11.418602 10.730034 9.361362 34 H 8.930892 10.212526 10.597672 9.780832 8.437130 35 H 11.152617 12.179108 12.099165 10.973423 9.829079 36 H 6.252520 7.325334 7.314223 6.223270 4.923509 37 H 2.884885 4.218201 5.267034 5.308201 4.319901 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300909 9.451894 9.560794 8.541514 7.253617 43 H 7.710249 8.960926 9.317975 8.508400 7.182897 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837305 4.164441 0.000000 34 H 11.983942 5.223559 3.852241 0.000000 35 H 13.306150 6.127083 7.329624 4.260525 0.000000 36 H 8.631923 6.781920 5.425935 4.510731 5.821338 37 H 6.598479 10.681998 7.213098 6.970202 10.069030 38 H 4.576446 12.487346 9.237039 8.839084 11.425709 39 H 2.672267 14.623648 11.576045 11.020420 13.141283 40 H 2.674152 13.303229 11.360614 10.303516 11.100498 41 H 4.593662 10.882740 8.935307 7.895425 8.977380 42 H 10.884599 4.586778 3.829323 4.541472 6.136481 43 H 10.692811 5.131888 2.758351 4.519483 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607794 2.211026 0.000000 39 H 8.326329 4.659041 2.450596 0.000000 40 H 6.547828 6.333920 4.960889 4.306018 0.000000 41 H 4.114858 4.805121 4.303109 4.959284 2.478255 42 H 2.668563 7.062687 8.474455 10.385493 8.879467 43 H 3.314976 6.034967 7.673031 9.783346 9.040147 41 42 43 41 H 0.000000 42 H 6.513376 0.000000 43 H 6.670136 1.782829 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): 0.3167421 0.0585090 0.0553885 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 2805.6457000680 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2901 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2901 231. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000226 0.000000072 0.000000167 2 9 -0.000001528 -0.000000486 0.000000723 3 9 -0.000000597 -0.000000209 -0.000000466 4 8 -0.000000524 -0.000000183 -0.000000015 5 1 -0.000000545 -0.000000165 0.000000277 6 7 -0.000001490 -0.000000468 -0.000000670 7 7 -0.000001234 -0.000000355 -0.000000851 8 7 -0.000000959 -0.000000343 -0.000000677 9 7 0.000000513 0.000000165 0.000000077 10 7 0.000002551 0.000000824 0.000000482 11 6 -0.000001537 -0.000000542 -0.000000826 12 6 -0.000001132 -0.000000408 -0.000000666 13 6 -0.000000594 -0.000000192 -0.000000615 14 6 -0.000000507 -0.000000188 -0.000000180 15 6 -0.000000769 -0.000000214 0.000000003 16 6 -0.000001050 -0.000000352 0.000000275 17 6 -0.000001296 -0.000000404 0.000000433 18 6 -0.000001270 -0.000000373 0.000000335 19 6 -0.000001032 -0.000000433 0.000000037 20 6 -0.000000808 -0.000000195 -0.000000157 21 6 -0.000000121 -0.000000032 -0.000000137 22 6 0.000000191 0.000000063 0.000000022 23 6 0.000000673 0.000000232 0.000000326 24 6 0.000000795 0.000000259 0.000000230 25 6 0.000001163 0.000000377 0.000000274 26 6 0.000001471 0.000000483 0.000000386 27 6 0.000001831 0.000000533 0.000000455 28 6 0.000001893 0.000000607 0.000000351 29 6 0.000001599 0.000000552 0.000000203 30 6 0.000001238 0.000000381 0.000000185 31 6 0.000002217 0.000000773 0.000000558 32 1 -0.000001807 -0.000000592 -0.000000913 33 1 -0.000000971 -0.000000313 -0.000000512 34 1 -0.000001047 -0.000000341 0.000000397 35 1 -0.000001473 -0.000000472 0.000000471 36 1 -0.000000083 -0.000000027 -0.000000236 37 1 0.000000842 0.000000277 0.000000422 38 1 0.000001422 0.000000472 0.000000482 39 1 0.000002047 0.000000665 0.000000594 40 1 0.000001635 0.000000539 0.000000196 41 1 0.000001003 0.000000327 0.000000091 42 1 -0.000000542 -0.000000176 -0.000000798 43 1 -0.000000393 -0.000000139 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002551 RMS 0.000000793 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 0.000000013 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= -2.41D-11 DEPred=-1.77D-12 R= 1.37D+01 Trust test= 1.37D+01 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.48284796D-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= 8.86365010D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 -0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 -0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 -0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 -0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 -0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 0.00000 0.00000 -0.00000 -0.00000 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00000 -0.00000 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 -0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 0.00000 0.00000 -0.00000 -0.00000 3.10573 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 0.00000 0.00000 -0.00000 -0.00000 -1.31344 D24 2.85453 0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04185 D40 -3.12761 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 -0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17957 -0.00000 0.00000 -0.00000 -0.00000 -2.17957 D44 1.01786 -0.00000 0.00000 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D63 -3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06273 0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 -0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00000 -0.00000 0.08284 D72 -3.11797 -0.00000 0.00000 -0.00000 -0.00000 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00000 -0.00000 0.01649 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09277 0.00000 0.00000 0.00002 0.00002 -3.09275 D80 0.04962 0.00000 0.00000 0.00002 0.00002 0.04964 D81 0.05911 0.00000 0.00000 0.00002 0.00002 0.05913 D82 -3.08168 0.00000 0.00000 0.00002 0.00002 -3.08166 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13514 D87 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.752355D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200615 5.357083 7.722676 2 9 0 -0.350312 7.417692 1.470725 3 9 0 2.953036 10.149580 4.813956 4 8 0 2.730495 5.925539 5.047782 5 1 0 1.785843 5.732440 4.980415 6 7 0 5.157762 6.088606 1.631139 7 7 0 4.905920 8.150328 2.525112 8 7 0 4.746077 7.199304 3.470555 9 7 0 1.883070 7.727621 8.746274 10 7 0 -0.105848 9.147184 15.942171 11 6 0 5.151235 7.434019 1.443942 12 6 0 4.894552 5.980218 2.920188 13 6 0 4.414726 7.548945 4.827997 14 6 0 2.915044 7.316999 5.135230 15 6 0 2.014597 8.094485 4.123510 16 6 0 1.193862 7.391067 3.236675 17 6 0 0.433613 8.105373 2.323368 18 6 0 0.416651 9.500935 2.307394 19 6 0 1.256369 10.198361 3.160828 20 6 0 2.045565 9.486277 4.024502 21 6 0 2.563418 7.842091 6.471007 22 6 0 2.206533 7.121619 7.593469 23 6 0 1.769011 5.504593 9.340599 24 6 0 1.643024 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068317 26 6 0 1.069493 6.427819 12.128656 27 6 0 0.715426 6.893327 13.384791 28 6 0 0.558106 8.269103 13.595896 29 6 0 0.758839 9.171601 12.542462 30 6 0 1.112153 8.695742 11.291210 31 6 0 0.191994 8.753354 14.890249 32 1 0 5.338817 7.900868 0.486279 33 1 0 4.803938 5.067554 3.491077 34 1 0 1.168696 6.308321 3.199101 35 1 0 -0.299737 9.996184 1.651381 36 1 0 2.577570 8.920125 6.596196 37 1 0 1.618261 4.621559 9.947179 38 1 0 1.190782 5.359531 11.987105 39 1 0 0.561516 6.197751 14.202242 40 1 0 0.636659 10.236129 12.709712 41 1 0 1.268819 9.385403 10.469537 42 1 0 4.668676 8.597130 4.970101 43 1 0 4.999608 6.932003 5.514450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059762 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785493 4.951084 4.236357 0.000000 5 H 2.798737 4.440850 4.571780 0.966537 0.000000 6 N 6.810776 5.668428 5.610941 4.194242 4.765956 7 N 6.491191 5.410773 3.612420 4.005749 4.648610 8 N 5.287125 5.479069 3.704572 2.858792 3.632402 9 N 2.601546 7.616933 4.740658 4.200532 4.262851 10 N 9.340489 14.576477 11.584418 11.709464 11.636111 11 C 7.241707 5.501636 4.854209 4.595993 5.169900 12 C 5.541614 5.628132 4.973874 3.035257 3.737646 13 C 4.252730 5.830445 2.983293 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525701 3.617749 2.362372 2.463963 2.523067 16 C 5.027409 2.346010 3.632067 2.790900 2.478328 17 C 6.310937 1.347013 4.090148 4.177293 3.810411 18 C 7.048356 2.372372 3.624479 5.064292 4.818846 19 C 6.718634 3.629048 2.369366 4.898025 4.851359 20 C 5.545339 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802823 2.867425 2.393043 2.697613 22 C 1.769270 6.641770 4.177500 2.861060 2.989122 23 C 1.680987 8.371762 6.593051 4.419267 4.366166 24 C 2.560208 8.510953 6.059647 4.890890 4.877312 25 C 3.989390 9.733973 7.067453 6.350242 6.312807 26 C 4.673175 10.797554 8.420455 7.290403 7.217621 27 C 6.051890 11.973125 9.437653 8.631502 8.551432 28 C 6.758136 12.188925 9.294856 9.125887 9.064685 29 C 6.313446 11.264536 8.093253 8.402058 8.370611 30 C 5.006579 10.010702 6.888927 7.019505 7.004367 31 C 8.181890 13.496730 10.540611 10.550577 10.481941 32 H 8.287617 5.793857 5.429314 5.613606 6.125598 33 H 4.976701 6.014255 5.568019 2.731050 3.430612 34 H 4.736290 2.554481 4.532870 2.450176 1.971189 35 H 8.039506 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197478 3.374687 3.660453 37 H 2.414237 9.140235 7.660980 5.190522 5.092238 38 H 4.382365 10.826138 8.803646 7.130588 7.041795 39 H 6.736330 12.822294 10.463089 9.411839 9.314376 40 H 7.149935 11.628952 8.228976 9.037173 9.019195 41 H 4.963955 9.352651 5.950306 6.595648 6.613767 42 H 4.915882 6.231127 2.319030 3.301511 4.064145 43 H 3.897563 6.723782 3.877106 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929586 6.025707 0.000000 10 N 15.552046 14.357194 13.523188 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516781 12 C 1.320104 2.205808 1.345778 6.787173 14.304045 13 C 3.592297 2.430270 1.440379 4.668416 12.104331 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484969 3.304201 2.947657 4.639164 12.053432 16 C 4.470644 3.855149 3.565067 5.562729 12.891967 17 C 5.183060 4.477081 4.553498 6.595252 13.669243 18 C 5.880428 4.693088 5.039283 6.837705 13.649370 19 C 5.869489 4.232942 4.611761 6.139587 12.896641 20 C 5.192122 3.494934 3.581881 5.041271 12.115049 21 C 5.764517 4.599176 3.765619 2.377565 9.926288 22 C 6.732478 5.833796 4.842906 1.341949 8.896676 23 C 8.441592 7.955563 6.796498 2.303928 7.769448 24 C 8.857439 8.011272 6.991064 1.335947 6.853958 25 C 10.280548 9.321495 8.355851 2.435663 5.383671 26 C 11.270620 10.483952 9.437963 3.713744 4.829004 27 C 12.590880 11.707814 10.706625 4.855437 3.506360 28 C 13.002569 11.894530 11.009364 5.056437 2.591693 29 C 12.161923 10.889839 10.103837 4.214263 3.508034 30 C 10.792640 9.567373 8.752564 2.829888 4.828951 31 C 14.407073 13.246938 12.392100 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955430 16.434180 33 H 2.151071 3.232179 2.132633 6.574536 13.992110 34 H 4.291787 4.220675 3.696647 5.770258 13.117524 35 H 6.712219 5.591911 6.049147 7.761994 14.317300 36 H 6.271099 4.752633 4.175317 2.554846 9.726230 37 H 9.156245 8.851440 7.640330 3.340646 7.706735 38 H 11.113709 10.541353 9.410447 4.073094 5.627621 39 H 13.385441 12.611177 11.562126 5.818470 3.488823 40 H 12.664008 11.238471 10.558013 4.853348 3.490832 41 H 10.203432 8.824273 8.115176 2.468841 5.647671 42 H 4.204827 2.496776 2.051474 4.772330 11.978521 43 H 3.976989 3.229433 2.076833 4.559660 11.819901 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560182 1.561687 0.000000 16 C 4.344714 3.973130 3.595997 2.563681 1.398169 17 C 4.845623 4.977193 4.736247 3.832179 2.395859 18 C 5.237745 5.729097 5.113541 4.359839 2.798180 19 C 5.075359 5.575573 4.446805 3.866744 2.434741 20 C 4.529486 4.650665 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825360 5.510698 3.564626 2.565755 3.608867 23 C 8.804505 7.156598 5.616294 4.720523 5.829740 24 C 9.012887 7.592352 5.670552 4.786020 5.750361 25 C 10.377922 9.017937 6.991392 6.156783 7.027255 26 C 11.481992 9.981347 8.108460 7.287297 8.231243 27 C 12.749612 11.305165 9.345233 8.548278 9.428783 28 C 13.017840 11.747957 9.605633 8.834281 9.585299 29 C 12.061902 10.948845 8.689735 7.934472 8.579969 30 C 10.717967 9.578863 7.348146 6.561054 7.249265 31 C 14.392285 13.156242 10.978660 10.229297 10.939774 32 H 1.081783 3.132121 4.452899 5.275256 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164457 34 H 4.495375 3.750660 3.837859 2.795668 2.181848 35 H 6.026676 6.687189 6.189187 5.445186 3.883816 36 H 5.947939 5.246378 2.895134 2.195067 2.666982 37 H 9.627921 7.871381 6.526548 5.665853 6.792158 38 H 11.451942 9.813875 8.151085 7.331641 8.366288 39 H 13.614995 12.087484 10.224942 9.434115 10.358084 40 H 12.455954 11.492485 9.144188 8.431200 8.955904 41 H 10.017106 9.040679 6.715376 5.953417 6.518797 42 H 3.744261 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541187 4.669935 4.969511 4.268217 2.992810 22 C 4.481044 5.646679 6.066911 5.478819 4.284279 23 C 6.414629 7.601900 8.201561 7.777136 6.647645 24 C 6.526761 7.604464 7.972086 7.378934 6.293464 25 C 7.832330 8.819855 9.068358 8.414746 7.409762 26 C 8.944866 9.968059 10.311519 9.730049 8.716891 27 C 10.171572 11.131197 11.384094 10.758498 9.803452 28 C 10.415785 11.274404 11.356394 10.634860 9.762460 29 C 9.484578 10.279713 10.246081 9.450759 8.620344 30 C 8.159925 9.012832 9.046602 8.269328 7.368938 31 C 11.775625 12.585895 12.607045 11.865929 11.047052 32 H 5.000523 5.241922 5.486747 5.394263 5.087048 33 H 4.300707 5.449002 6.348563 6.246558 5.236247 34 H 1.083690 2.129942 3.399043 3.891216 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837430 3.896308 2.686479 37 H 7.271942 8.465391 9.144314 8.791259 7.676339 38 H 8.983160 10.074759 10.556861 10.065871 9.009092 39 H 11.048417 12.031751 12.345826 11.764376 10.798297 40 H 9.906729 10.604598 10.430586 9.569047 8.830638 41 H 7.503151 8.288312 8.207321 7.353794 6.492456 42 H 4.066163 5.018244 5.097704 4.181059 2.926680 43 H 4.459002 5.692812 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020046 4.726747 3.019094 2.506616 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165191 3.797338 2.477014 1.401699 31 C 8.794184 7.743638 6.621182 5.691925 4.221625 32 H 6.597217 7.805805 9.842999 10.006234 11.351951 33 H 4.647362 5.272127 6.604445 7.213959 8.658952 34 H 3.873380 4.587922 6.222890 6.566132 7.934758 35 H 6.005545 7.060661 9.142111 8.880175 9.914695 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943585 38 H 6.202787 4.841564 2.712819 2.746667 2.167436 39 H 8.153739 6.872809 5.057083 4.651609 3.403793 40 H 6.954513 6.191980 5.917818 4.623419 3.405013 41 H 4.477280 3.778331 4.072515 2.667565 2.149516 42 H 2.693495 3.888617 6.088768 5.900607 7.096777 43 H 2.770972 3.487053 5.207079 5.385766 6.700954 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487671 13.739086 13.958970 12.959264 11.629405 33 H 9.508110 10.859786 11.418597 10.730033 9.361362 34 H 8.930905 10.212539 10.597680 9.780836 8.437132 35 H 11.152637 12.179129 12.099180 10.973431 9.829084 36 H 6.252519 7.325334 7.314224 6.223272 4.923511 37 H 2.884885 4.218200 5.267033 5.308199 4.319899 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300899 9.451885 9.560791 8.541516 7.253619 43 H 7.710234 8.960913 9.317968 8.508400 7.182898 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837300 4.164441 0.000000 34 H 11.983951 5.223555 3.852238 0.000000 35 H 13.306166 6.127080 7.329623 4.260525 0.000000 36 H 8.631924 6.781921 5.425935 4.510731 5.821340 37 H 6.598478 10.681995 7.213093 6.970209 10.069040 38 H 4.576446 12.487337 9.237026 8.839101 11.425734 39 H 2.672267 14.623641 11.576034 11.020436 13.141308 40 H 2.674152 13.303234 11.360617 10.303517 11.100500 41 H 4.593663 10.882746 8.935311 7.895422 8.977377 42 H 10.884596 4.586778 3.829323 4.541470 6.136480 43 H 10.692804 5.131888 2.758351 4.519481 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607792 2.211027 0.000000 39 H 8.326328 4.659040 2.450596 0.000000 40 H 6.547831 6.333918 4.960889 4.306018 0.000000 41 H 4.114861 4.805119 4.303109 4.959284 2.478255 42 H 2.668563 7.062683 8.474440 10.385481 8.879473 43 H 3.314976 6.034960 7.673010 9.783328 9.040152 41 42 43 41 H 0.000000 42 H 6.513385 0.000000 43 H 6.670145 1.782829 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): 0.3167424 0.0585090 0.0553884 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 2805.6455833104 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1211 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2507 1725. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000214 0.000000069 0.000000207 2 9 -0.000001532 -0.000000483 0.000000724 3 9 -0.000000561 -0.000000183 -0.000000438 4 8 -0.000000519 -0.000000145 -0.000000003 5 1 -0.000000568 -0.000000187 0.000000278 6 7 -0.000001432 -0.000000563 -0.000000785 7 7 -0.000001291 -0.000000516 -0.000000745 8 7 -0.000000907 -0.000000270 -0.000000760 9 7 0.000000505 0.000000223 0.000000093 10 7 0.000002544 0.000000832 0.000000505 11 6 -0.000001542 -0.000000423 -0.000000798 12 6 -0.000001221 -0.000000287 -0.000000512 13 6 -0.000000560 -0.000000214 -0.000000675 14 6 -0.000000455 -0.000000151 -0.000000278 15 6 -0.000000831 -0.000000277 -0.000000022 16 6 -0.000001012 -0.000000296 0.000000316 17 6 -0.000001250 -0.000000393 0.000000465 18 6 -0.000001269 -0.000000371 0.000000348 19 6 -0.000001069 -0.000000440 -0.000000003 20 6 -0.000000832 -0.000000262 -0.000000175 21 6 -0.000000107 -0.000000021 -0.000000188 22 6 0.000000173 -0.000000009 0.000000079 23 6 0.000000683 0.000000227 0.000000287 24 6 0.000000790 0.000000204 0.000000217 25 6 0.000001169 0.000000391 0.000000265 26 6 0.000001454 0.000000474 0.000000437 27 6 0.000001800 0.000000657 0.000000488 28 6 0.000001879 0.000000605 0.000000414 29 6 0.000001587 0.000000488 0.000000306 30 6 0.000001241 0.000000415 0.000000203 31 6 0.000002272 0.000000699 0.000000359 32 1 -0.000001801 -0.000000599 -0.000000944 33 1 -0.000000968 -0.000000336 -0.000000519 34 1 -0.000001050 -0.000000324 0.000000399 35 1 -0.000001470 -0.000000477 0.000000484 36 1 -0.000000085 -0.000000002 -0.000000228 37 1 0.000000847 0.000000283 0.000000415 38 1 0.000001405 0.000000460 0.000000472 39 1 0.000002035 0.000000672 0.000000559 40 1 0.000001656 0.000000527 0.000000185 41 1 0.000001023 0.000000331 0.000000087 42 1 -0.000000546 -0.000000197 -0.000000790 43 1 -0.000000399 -0.000000131 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002544 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000026 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 Trust test= 0.00D+00 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.20293952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365009D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 -0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93545 A26 1.84575 -0.00000 0.00000 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2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 -0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 -0.00000 0.00000 0.00000 0.00000 2.23402 A52 1.99488 0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 -0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08080 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00001 0.00001 3.13744 D5 -2.86444 -0.00000 0.00000 0.00001 0.00001 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76029 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05060 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00001 0.00001 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13205 D78 -0.00019 -0.00000 0.00000 -0.00001 -0.00001 -0.00020 D79 -3.09275 -0.00000 0.00000 -0.00008 -0.00008 -3.09283 D80 0.04964 -0.00000 0.00000 -0.00008 -0.00008 0.04957 D81 0.05913 -0.00000 0.00000 -0.00008 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D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.369473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200649 5.357080 7.722682 2 9 0 -0.350347 7.417654 1.470779 3 9 0 2.953034 10.149578 4.813949 4 8 0 2.730536 5.925536 5.047787 5 1 0 1.785886 5.732425 4.980423 6 7 0 5.157764 6.088630 1.631117 7 7 0 4.905908 8.150349 2.525093 8 7 0 4.746085 7.199323 3.470538 9 7 0 1.883088 7.727618 8.746275 10 7 0 -0.105884 9.147198 15.942151 11 6 0 5.151221 7.434042 1.443921 12 6 0 4.894566 5.980239 2.920169 13 6 0 4.414745 7.548961 4.827983 14 6 0 2.915069 7.316998 5.135232 15 6 0 2.014600 8.094472 4.123523 16 6 0 1.193856 7.391046 3.236704 17 6 0 0.433587 8.105343 2.323407 18 6 0 0.416612 9.500905 2.307431 19 6 0 1.256338 10.198340 3.160849 20 6 0 2.045555 9.486265 4.024511 21 6 0 2.563446 7.842088 6.471010 22 6 0 2.206560 7.121616 7.593472 23 6 0 1.769033 5.504590 9.340602 24 6 0 1.643037 6.851165 9.725541 25 6 0 1.270527 7.320971 11.068312 26 6 0 1.069397 6.427815 12.128630 27 6 0 0.715320 6.893327 13.384761 28 6 0 0.558089 8.269110 13.595884 29 6 0 0.758918 9.171612 12.542472 30 6 0 1.112241 8.695749 11.291223 31 6 0 0.191966 8.753365 14.890233 32 1 0 5.338788 7.900893 0.486256 33 1 0 4.803967 5.067574 3.491058 34 1 0 1.168697 6.308299 3.199133 35 1 0 -0.299794 9.996147 1.651431 36 1 0 2.577595 8.920122 6.596198 37 1 0 1.618288 4.621556 9.947181 38 1 0 1.190610 5.359521 11.987065 39 1 0 0.561333 6.197748 14.202195 40 1 0 0.636807 10.236145 12.709735 41 1 0 1.268981 9.385413 10.469567 42 1 0 4.668685 8.597148 4.970085 43 1 0 4.999641 6.932026 5.514431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059733 0.000000 3 F 5.656399 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798731 4.440843 4.571781 0.966537 0.000000 6 N 6.810789 5.668447 5.610931 4.194242 4.765951 7 N 6.491202 5.410789 3.612408 4.005748 4.648606 8 N 5.287138 5.479081 3.704563 2.858791 3.632399 9 N 2.601545 7.616899 4.740660 4.200533 4.262849 10 N 9.340491 14.576409 11.584414 11.709465 11.636106 11 C 7.241718 5.501657 4.854198 4.595993 5.169896 12 C 5.541628 5.628144 4.973865 3.035256 3.737639 13 C 4.252745 5.830451 2.983287 2.349549 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525691 3.617749 2.362372 2.463963 2.523065 16 C 5.027389 2.346010 3.632066 2.790901 2.478321 17 C 6.310914 1.347013 4.090147 4.177294 3.810405 18 C 7.048334 2.372372 3.624478 5.064293 4.818841 19 C 6.718619 3.629048 2.369366 4.898026 4.851357 20 C 5.545331 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802814 2.867428 2.393043 2.697615 22 C 1.769270 6.641746 4.177503 2.861061 2.989121 23 C 1.680987 8.371720 6.593053 4.419269 4.366160 24 C 2.560208 8.510909 6.059650 4.890892 4.877307 25 C 3.989391 9.733921 7.067454 6.350243 6.312802 26 C 4.673177 10.797464 8.420461 7.290405 7.217602 27 C 6.051892 11.973033 9.437656 8.631503 8.551415 28 C 6.758138 12.188864 9.294854 9.125888 9.064680 29 C 6.313447 11.264512 8.093246 8.402058 8.370618 30 C 5.006579 10.010685 6.888920 7.019506 7.004377 31 C 8.181891 13.496665 10.540608 10.550578 10.481936 32 H 8.287627 5.793881 5.429303 5.613607 6.125594 33 H 4.976717 6.014263 5.568011 2.731047 3.430605 34 H 4.736269 2.554480 4.532870 2.450178 1.971179 35 H 8.039480 2.585308 4.539378 6.106391 5.797548 36 H 3.755838 6.090991 2.197483 3.374687 3.660457 37 H 2.414236 9.140191 7.660982 5.190522 5.092230 38 H 4.382368 10.826021 8.803657 7.130591 7.041764 39 H 6.736332 12.822180 10.463096 9.411840 9.314351 40 H 7.149936 11.628951 8.228964 9.037174 9.019210 41 H 4.963955 9.352672 5.950294 6.595649 6.613789 42 H 4.915896 6.231133 2.319024 3.301511 4.064145 43 H 3.897587 6.723788 3.877101 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002202 6.929591 6.025715 0.000000 10 N 15.552059 14.357201 13.523201 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005700 15.516789 12 C 1.320105 2.205808 1.345778 6.787182 14.304061 13 C 3.592297 2.430270 1.440379 4.668427 12.104346 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484971 3.304203 2.947659 4.639150 12.053409 16 C 4.470656 3.855161 3.565076 5.562705 12.891927 17 C 5.183073 4.477093 4.553507 6.595222 13.669187 18 C 5.880437 4.693097 5.039289 6.837675 13.649312 19 C 5.869491 4.232944 4.611762 6.139566 12.896598 20 C 5.192119 3.494931 3.581879 5.041259 12.115025 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732484 5.833801 4.842913 1.341949 8.896675 23 C 8.441608 7.955575 6.796514 2.303928 7.769451 24 C 8.857452 8.011283 6.991079 1.335947 6.853958 25 C 10.280561 9.321505 8.355865 2.435663 5.383672 26 C 11.270650 10.483981 9.437998 3.713745 4.829004 27 C 12.590908 11.707840 10.706657 4.855438 3.506360 28 C 13.002582 11.894538 11.009377 5.056436 2.591693 29 C 12.161919 10.889829 10.103831 4.214260 3.508034 30 C 10.792635 9.567362 8.752556 2.829885 4.828951 31 C 14.407085 13.246945 12.392113 6.454477 1.162047 32 H 2.151227 2.099160 3.122409 8.955434 16.434185 33 H 2.151071 3.232179 2.132633 6.574547 13.992130 34 H 4.291804 4.220690 3.696660 5.770234 13.117485 35 H 6.712230 5.591922 6.049155 7.761959 14.317228 36 H 6.271096 4.752629 4.175314 2.554845 9.726226 37 H 9.156261 8.851452 7.640347 3.340646 7.706742 38 H 11.113755 10.541398 9.410500 4.073098 5.627620 39 H 13.385480 12.611213 11.562170 5.818471 3.488823 40 H 12.663993 11.238448 10.557993 4.853344 3.490832 41 H 10.203411 8.824244 8.115149 2.468835 5.647671 42 H 4.204826 2.496775 2.051474 4.772341 11.978536 43 H 3.976989 3.229433 2.076833 4.559680 11.819929 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257581 1.548301 0.000000 15 C 4.177897 3.769913 2.560184 1.561687 0.000000 16 C 4.344727 3.973138 3.596002 2.563682 1.398170 17 C 4.845638 4.977201 4.736252 3.832180 2.395859 18 C 5.237756 5.729102 5.113544 4.359839 2.798179 19 C 5.075361 5.575572 4.446806 3.866745 2.434741 20 C 4.529483 4.650662 3.164139 2.587562 1.395654 21 C 5.668748 4.637788 2.492543 1.477722 2.423969 22 C 6.825365 5.510706 3.564636 2.565756 3.608857 23 C 8.804518 7.156616 5.616312 4.720525 5.829726 24 C 9.012897 7.592367 5.670569 4.786021 5.750346 25 C 10.377932 9.017952 6.991408 6.156783 7.027236 26 C 11.482019 9.981382 8.108499 7.287301 8.231214 27 C 12.749637 11.305198 9.345268 8.548281 9.428754 28 C 13.017849 11.747972 9.605649 8.834280 9.585278 29 C 12.061894 10.948842 8.689729 7.934468 8.579957 30 C 10.717958 9.578859 7.348138 6.561050 7.249256 31 C 14.392293 13.156257 10.978675 10.229295 10.939752 32 H 1.081783 3.132121 4.452899 5.275256 4.931268 33 H 3.148258 1.080315 2.845372 3.366177 4.164456 34 H 4.495394 3.750673 3.837867 2.795670 2.181849 35 H 6.026691 6.687196 6.189191 5.445186 3.883816 36 H 5.947936 5.246375 2.895131 2.195067 2.666980 37 H 9.627934 7.871398 6.526565 5.665854 6.792143 38 H 11.451985 9.813928 8.151144 7.331650 8.366255 39 H 13.615030 12.087528 10.224989 9.434120 10.358049 40 H 12.455933 11.492470 9.144167 8.431192 8.955898 41 H 10.017081 9.040657 6.715344 5.953409 6.518799 42 H 3.744260 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385596 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541179 4.669927 4.969503 4.268211 2.992807 22 C 4.481025 5.646658 6.066891 5.478805 4.284271 23 C 6.414601 7.601865 8.201528 7.777113 6.647633 24 C 6.526732 7.604427 7.972050 7.378909 6.293450 25 C 7.832297 8.819811 9.068314 8.414715 7.409744 26 C 8.944811 9.967986 10.311447 9.730000 8.716866 27 C 10.171518 11.131123 11.384020 10.758447 9.803425 28 C 10.415748 11.274354 11.356342 10.634822 9.762439 29 C 9.484561 10.279691 10.246056 9.450738 8.620331 30 C 8.159914 9.012817 9.046585 8.269313 7.368928 31 C 11.775586 12.585842 12.606989 11.865888 11.047029 32 H 5.000537 5.241939 5.486760 5.394266 5.087046 33 H 4.300712 5.449007 6.348565 6.246557 5.236243 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941955 4.849472 4.837425 3.896304 2.686478 37 H 7.271913 8.465354 9.144280 8.791237 7.676326 38 H 8.983091 10.074667 10.556772 10.065813 9.009063 39 H 11.048350 12.031660 12.345736 11.764315 10.798265 40 H 9.906725 10.604594 10.430579 9.569037 8.830629 41 H 7.503162 8.288328 8.207334 7.353800 6.492456 42 H 4.066168 5.018250 5.097707 4.181060 2.926679 43 H 4.459006 5.692816 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524351 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726749 3.019095 2.506616 1.400876 27 C 7.219118 5.984558 4.403876 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548941 4.971856 3.755162 2.420694 30 C 5.105799 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805809 9.843011 10.006242 11.351959 33 H 4.647362 5.272135 6.604465 7.213976 8.658971 34 H 3.873373 4.587904 6.222860 6.566102 7.934725 35 H 6.005536 7.060637 9.142072 8.880132 9.914642 36 H 1.085371 2.089700 4.455489 3.866105 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943589 38 H 6.202796 4.841569 2.712819 2.746668 2.167436 39 H 8.153743 6.872811 5.057084 4.651610 3.403793 40 H 6.954505 6.191976 5.917821 4.623419 3.405013 41 H 4.477270 3.778327 4.072518 2.667565 2.149516 42 H 2.693497 3.888626 6.088786 5.900624 7.096794 43 H 2.770975 3.487070 5.207109 5.385794 6.700983 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792146 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487695 13.739107 13.958976 12.959254 11.629395 33 H 9.508150 10.859823 11.418617 10.730034 9.361361 34 H 8.930849 10.212484 10.597644 9.780821 8.437122 35 H 11.152550 12.179038 12.099115 10.973400 9.829063 36 H 6.252524 7.325336 7.314221 6.223263 4.923502 37 H 2.884887 4.218204 5.267040 5.308207 4.319906 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397014 3.874970 3.394902 2.145416 1.084123 42 H 8.300942 9.451924 9.560807 8.541506 7.253607 43 H 7.710296 8.960971 9.317997 8.508398 7.182892 31 32 33 34 35 31 C 0.000000 32 H 15.319629 0.000000 33 H 12.837320 4.164441 0.000000 34 H 11.983913 5.223574 3.852248 0.000000 35 H 13.306097 6.127098 7.329627 4.260524 0.000000 36 H 8.631920 6.781918 5.425933 4.510728 5.821333 37 H 6.598485 10.682007 7.213113 6.970179 10.068999 38 H 4.576445 12.487376 9.237083 8.839028 11.425626 39 H 2.672267 14.623672 11.576083 11.020367 13.141197 40 H 2.674152 13.303213 11.360605 10.303516 11.100492 41 H 4.593662 10.882721 8.935292 7.895435 8.977392 42 H 10.884611 4.586778 3.829323 4.541477 6.136484 43 H 10.692833 5.131887 2.758352 4.519488 7.238482 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607802 2.211024 0.000000 39 H 8.326333 4.659043 2.450595 0.000000 40 H 6.547817 6.333927 4.960889 4.306018 0.000000 41 H 4.114845 4.805126 4.303109 4.959283 2.478254 42 H 2.668560 7.062701 8.474506 10.385535 8.879445 43 H 3.314974 6.034989 7.673101 9.783404 9.040129 41 42 43 41 H 0.000000 42 H 6.513344 0.000000 43 H 6.670105 1.782829 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): 0.3167413 0.0585091 0.0553886 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 2805.6460177946 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000076 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2653 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2988 859. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000240 0.000000093 0.000000216 2 9 -0.000001545 -0.000000498 0.000000715 3 9 -0.000000556 -0.000000172 -0.000000464 4 8 -0.000000563 -0.000000190 -0.000000001 5 1 -0.000000513 -0.000000160 0.000000270 6 7 -0.000001688 -0.000000456 -0.000000674 7 7 -0.000001022 -0.000000381 -0.000000842 8 7 -0.000001221 -0.000000351 -0.000000684 9 7 0.000000527 0.000000102 0.000000077 10 7 0.000002534 0.000000835 0.000000513 11 6 -0.000001539 -0.000000495 -0.000000897 12 6 -0.000000800 -0.000000440 -0.000000596 13 6 -0.000000598 -0.000000191 -0.000000588 14 6 -0.000000572 -0.000000190 -0.000000106 15 6 -0.000000732 -0.000000218 0.000000001 16 6 -0.000001055 -0.000000362 0.000000258 17 6 -0.000001324 -0.000000465 0.000000437 18 6 -0.000001334 -0.000000493 0.000000230 19 6 -0.000000977 -0.000000122 0.000000061 20 6 -0.000000848 -0.000000340 -0.000000066 21 6 -0.000000159 -0.000000077 -0.000000008 22 6 0.000000241 0.000000164 -0.000000118 23 6 0.000000643 0.000000211 0.000000325 24 6 0.000000779 0.000000309 0.000000165 25 6 0.000001185 0.000000349 0.000000306 26 6 0.000001471 0.000000484 0.000000414 27 6 0.000001841 0.000000566 0.000000448 28 6 0.000001871 0.000000647 0.000000399 29 6 0.000001577 0.000000517 0.000000230 30 6 0.000001217 0.000000419 0.000000209 31 6 0.000002270 0.000000725 0.000000423 32 1 -0.000001815 -0.000000594 -0.000000914 33 1 -0.000000967 -0.000000301 -0.000000525 34 1 -0.000001043 -0.000000341 0.000000386 35 1 -0.000001477 -0.000000455 0.000000455 36 1 -0.000000081 -0.000000073 -0.000000256 37 1 0.000000844 0.000000289 0.000000437 38 1 0.000001448 0.000000467 0.000000469 39 1 0.000002058 0.000000666 0.000000586 40 1 0.000001629 0.000000529 0.000000186 41 1 0.000000994 0.000000321 0.000000087 42 1 -0.000000545 -0.000000189 -0.000000797 43 1 -0.000000399 -0.000000140 -0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002534 RMS 0.000000795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000037 Search for a local minimum. Step number 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= 4.55D-13 DEPred=-1.37D-11 R=-3.32D-02 Trust test=-3.32D-02 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.49192564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44212 0.55788 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 0.00000 3.34344 R2 3.17660 -0.00000 -0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 -0.00000 0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 -0.00000 0.00000 2.55208 R10 2.49430 0.00000 -0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 -0.00000 0.00000 2.54315 R12 2.72192 0.00000 -0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 -0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 -0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 -0.00000 0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 0.00000 2.05570 R20 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 -0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 -0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 0.00000 2.62008 R26 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 -0.00000 0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 -0.00000 0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 0.00000 2.25323 A8 1.95708 0.00000 -0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 -0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 -0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 -0.00000 0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 -0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 -0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 -0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 -0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 -0.00000 0.00000 -0.00000 1.83691 A22 1.95695 0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13505 D77 -3.13205 -0.00000 0.00001 -0.00000 0.00000 -3.13204 D78 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09283 0.00000 0.00004 0.00000 0.00004 -3.09279 D80 0.04957 0.00000 0.00004 0.00000 0.00004 0.04961 D81 0.05905 0.00000 0.00005 -0.00000 0.00005 0.05909 D82 -3.08174 0.00000 0.00004 -0.00000 0.00004 -3.08169 D83 -3.13860 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13886 -0.00000 0.00000 -0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 -0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 -0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 -0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.530336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200630 5.357081 7.722679 2 9 0 -0.350328 7.417675 1.470749 3 9 0 2.953036 10.149579 4.813953 4 8 0 2.730514 5.925537 5.047784 5 1 0 1.785862 5.732433 4.980418 6 7 0 5.157763 6.088617 1.631129 7 7 0 4.905915 8.150337 2.525104 8 7 0 4.746081 7.199312 3.470548 9 7 0 1.883078 7.727619 8.746274 10 7 0 -0.105864 9.147191 15.942162 11 6 0 5.151228 7.434030 1.443933 12 6 0 4.894559 5.980228 2.920179 13 6 0 4.414735 7.548952 4.827991 14 6 0 2.915055 7.316998 5.135231 15 6 0 2.014599 8.094479 4.123516 16 6 0 1.193859 7.391057 3.236689 17 6 0 0.433601 8.105360 2.323386 18 6 0 0.416634 9.500921 2.307411 19 6 0 1.256355 10.198352 3.160837 20 6 0 2.045561 9.486272 4.024506 21 6 0 2.563430 7.842089 6.471009 22 6 0 2.206545 7.121617 7.593470 23 6 0 1.769021 5.504592 9.340600 24 6 0 1.643030 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069450 6.427817 12.128644 27 6 0 0.715379 6.893327 13.384777 28 6 0 0.558098 8.269106 13.595890 29 6 0 0.758874 9.171606 12.542466 30 6 0 1.112192 8.695746 11.291216 31 6 0 0.191982 8.753359 14.890242 32 1 0 5.338803 7.900880 0.486268 33 1 0 4.803953 5.067563 3.491068 34 1 0 1.168696 6.308311 3.199116 35 1 0 -0.299763 9.996167 1.651403 36 1 0 2.577582 8.920123 6.596197 37 1 0 1.618272 4.621558 9.947180 38 1 0 1.190706 5.359526 11.987087 39 1 0 0.561435 6.197749 14.202221 40 1 0 0.636725 10.236136 12.709722 41 1 0 1.268891 9.385407 10.469550 42 1 0 4.668680 8.597137 4.970094 43 1 0 4.999623 6.932012 5.514441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059749 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798735 4.440847 4.571781 0.966537 0.000000 6 N 6.810783 5.668437 5.610936 4.194243 4.765954 7 N 6.491196 5.410780 3.612414 4.005749 4.648608 8 N 5.287131 5.479074 3.704568 2.858792 3.632401 9 N 2.601545 7.616918 4.740659 4.200533 4.262850 10 N 9.340490 14.576446 11.584416 11.709464 11.636109 11 C 7.241712 5.501646 4.854203 4.595993 5.169898 12 C 5.541621 5.628138 4.973870 3.035257 3.737644 13 C 4.252737 5.830448 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525696 3.617749 2.362372 2.463963 2.523066 16 C 5.027400 2.346010 3.632066 2.790900 2.478325 17 C 6.310926 1.347013 4.090148 4.177293 3.810408 18 C 7.048346 2.372372 3.624479 5.064292 4.818844 19 C 6.718627 3.629048 2.369366 4.898025 4.851359 20 C 5.545335 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802819 2.867426 2.393043 2.697614 22 C 1.769270 6.641759 4.177501 2.861060 2.989122 23 C 1.680987 8.371743 6.593052 4.419268 4.366163 24 C 2.560208 8.510933 6.059648 4.890891 4.877310 25 C 3.989390 9.733950 7.067454 6.350243 6.312805 26 C 4.673176 10.797514 8.420458 7.290404 7.217613 27 C 6.051890 11.973083 9.437654 8.631502 8.551424 28 C 6.758137 12.188897 9.294855 9.125887 9.064683 29 C 6.313447 11.264525 8.093250 8.402058 8.370614 30 C 5.006579 10.010694 6.888924 7.019505 7.004371 31 C 8.181890 13.496701 10.540609 10.550577 10.481939 32 H 8.287622 5.793867 5.429308 5.613607 6.125596 33 H 4.976710 6.014259 5.568016 2.731050 3.430610 34 H 4.736280 2.554480 4.532870 2.450177 1.971185 35 H 8.039494 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197480 3.374687 3.660454 37 H 2.414237 9.140215 7.660981 5.190522 5.092234 38 H 4.382366 10.826085 8.803651 7.130589 7.041781 39 H 6.736331 12.822243 10.463092 9.411839 9.314365 40 H 7.149935 11.628951 8.228971 9.037173 9.019202 41 H 4.963955 9.352660 5.950301 6.595649 6.613777 42 H 4.915888 6.231130 2.319028 3.301511 4.064145 43 H 3.897574 6.723785 3.877104 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002199 6.929588 6.025711 0.000000 10 N 15.552052 14.357197 13.523194 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516784 12 C 1.320105 2.205808 1.345778 6.787178 14.304053 13 C 3.592297 2.430270 1.440379 4.668421 12.104337 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639157 12.053422 16 C 4.470649 3.855154 3.565072 5.562718 12.891949 17 C 5.183066 4.477086 4.553502 6.595239 13.669218 18 C 5.880432 4.693092 5.039286 6.837691 13.649343 19 C 5.869489 4.232943 4.611761 6.139577 12.896622 20 C 5.192120 3.494932 3.581880 5.041266 12.115038 21 C 5.764518 4.599175 3.765620 2.377565 9.926287 22 C 6.732481 5.833798 4.842909 1.341949 8.896676 23 C 8.441600 7.955568 6.796505 2.303928 7.769449 24 C 8.857445 8.011277 6.991071 1.335947 6.853958 25 C 10.280554 9.321499 8.355857 2.435663 5.383671 26 C 11.270634 10.483965 9.437979 3.713745 4.829004 27 C 12.590893 11.707825 10.706640 4.855438 3.506360 28 C 13.002575 11.894534 11.009370 5.056437 2.591693 29 C 12.161921 10.889834 10.103834 4.214262 3.508034 30 C 10.792639 9.567368 8.752560 2.829887 4.828951 31 C 14.407078 13.246941 12.392106 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955431 16.434182 33 H 2.151071 3.232179 2.132633 6.574542 13.992120 34 H 4.291795 4.220682 3.696653 5.770247 13.117507 35 H 6.712223 5.591915 6.049150 7.761978 14.317268 36 H 6.271097 4.752631 4.175316 2.554845 9.726228 37 H 9.156253 8.851446 7.640338 3.340646 7.706738 38 H 11.113730 10.541373 9.410470 4.073096 5.627620 39 H 13.385459 12.611193 11.562146 5.818471 3.488823 40 H 12.664001 11.238460 10.558004 4.853346 3.490832 41 H 10.203423 8.824260 8.115164 2.468839 5.647671 42 H 4.204827 2.496776 2.051474 4.772334 11.978527 43 H 3.976989 3.229433 2.076833 4.559669 11.819914 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548301 0.000000 15 C 4.177895 3.769914 2.560183 1.561687 0.000000 16 C 4.344720 3.973134 3.595999 2.563682 1.398169 17 C 4.845630 4.977197 4.736250 3.832180 2.395859 18 C 5.237749 5.729099 5.113543 4.359839 2.798179 19 C 5.075359 5.575573 4.446806 3.866744 2.434741 20 C 4.529484 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423972 22 C 6.825363 5.510702 3.564631 2.565756 3.608862 23 C 8.804511 7.156607 5.616303 4.720524 5.829734 24 C 9.012892 7.592360 5.670560 4.786021 5.750354 25 C 10.377927 9.017944 6.991399 6.156783 7.027246 26 C 11.482004 9.981363 8.108477 7.287299 8.231230 27 C 12.749623 11.305181 9.345248 8.548280 9.428770 28 C 13.017844 11.747964 9.605640 8.834281 9.585289 29 C 12.061898 10.948844 8.689733 7.934471 8.579964 30 C 10.717963 9.578862 7.348143 6.561053 7.249261 31 C 14.392289 13.156249 10.978667 10.229296 10.939764 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495384 3.750667 3.837863 2.795669 2.181849 35 H 6.026682 6.687192 6.189189 5.445186 3.883816 36 H 5.947937 5.246377 2.895133 2.195067 2.666981 37 H 9.627928 7.871390 6.526556 5.665854 6.792151 38 H 11.451961 9.813899 8.151111 7.331645 8.366273 39 H 13.615011 12.087504 10.224963 9.434117 10.358068 40 H 12.455944 11.492478 9.144179 8.431196 8.955902 41 H 10.017094 9.040670 6.715362 5.953413 6.518798 42 H 3.744261 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399763 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541184 4.669931 4.969508 4.268214 2.992808 22 C 4.481035 5.646669 6.066902 5.478813 4.284275 23 C 6.414616 7.601884 8.201546 7.777125 6.647640 24 C 6.526748 7.604447 7.972070 7.378922 6.293458 25 C 7.832315 8.819835 9.068338 8.414732 7.409754 26 C 8.944841 9.968026 10.311487 9.730027 8.716880 27 C 10.171548 11.131164 11.384061 10.758475 9.803440 28 C 10.415768 11.274381 11.356371 10.634843 9.762450 29 C 9.484570 10.279703 10.246069 9.450749 8.620338 30 C 8.159920 9.012825 9.046594 8.269321 7.368934 31 C 11.775607 12.585871 12.607020 11.865910 11.047042 32 H 5.000529 5.241929 5.486751 5.394263 5.087046 33 H 4.300710 5.449005 6.348565 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849475 4.837428 3.896306 2.686478 37 H 7.271929 8.465374 9.144298 8.791249 7.676333 38 H 8.983129 10.074718 10.556821 10.065845 9.009079 39 H 11.048387 12.031710 12.345786 11.764349 10.798282 40 H 9.906727 10.604596 10.430583 9.569043 8.830634 41 H 7.503156 8.288318 8.207326 7.353796 6.492456 42 H 4.066166 5.018247 5.097706 4.181060 2.926680 43 H 4.459004 5.692814 6.155333 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726748 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165190 3.797340 2.477014 1.401699 31 C 8.794184 7.743637 6.621183 5.691925 4.221625 32 H 6.597216 7.805806 9.843005 10.006238 11.351955 33 H 4.647363 5.272132 6.604456 7.213968 8.658962 34 H 3.873377 4.587914 6.222876 6.566118 7.934743 35 H 6.005541 7.060650 9.142093 8.880156 9.914671 36 H 1.085371 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202791 4.841566 2.712819 2.746667 2.167436 39 H 8.153741 6.872809 5.057083 4.651609 3.403793 40 H 6.954509 6.191978 5.917820 4.623419 3.405013 41 H 4.477275 3.778330 4.072516 2.667565 2.149516 42 H 2.693496 3.888621 6.088776 5.900614 7.096784 43 H 2.770973 3.487061 5.207092 5.385779 6.700967 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487682 13.739095 13.958973 12.959259 11.629400 33 H 9.508129 10.859803 11.418607 10.730034 9.361363 34 H 8.930879 10.212514 10.597664 9.780829 8.437128 35 H 11.152598 12.179088 12.099150 10.973416 9.829074 36 H 6.252521 7.325335 7.314222 6.223268 4.923507 37 H 2.884885 4.218202 5.267036 5.308203 4.319902 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300918 9.451902 9.560797 8.541511 7.253614 43 H 7.710262 8.960939 9.317981 8.508399 7.182896 31 32 33 34 35 31 C 0.000000 32 H 15.319626 0.000000 33 H 12.837310 4.164441 0.000000 34 H 11.983933 5.223563 3.852244 0.000000 35 H 13.306135 6.127086 7.329626 4.260525 0.000000 36 H 8.631922 6.781919 5.425935 4.510730 5.821337 37 H 6.598481 10.682001 7.213104 6.970195 10.069021 38 H 4.576446 12.487355 9.237053 8.839068 11.425686 39 H 2.672267 14.623654 11.576057 11.020405 13.141258 40 H 2.674152 13.303224 11.360613 10.303516 11.100496 41 H 4.593662 10.882735 8.935304 7.895428 8.977384 42 H 10.884602 4.586778 3.829323 4.541474 6.136483 43 H 10.692817 5.131888 2.758350 4.519484 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607797 2.211025 0.000000 39 H 8.326331 4.659041 2.450596 0.000000 40 H 6.547825 6.333922 4.960889 4.306018 0.000000 41 H 4.114854 4.805122 4.303109 4.959284 2.478255 42 H 2.668562 7.062691 8.474469 10.385504 8.879461 43 H 3.314975 6.034973 7.673051 9.783362 9.040143 41 42 43 41 H 0.000000 42 H 6.513367 0.000000 43 H 6.670128 1.782829 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): 0.3167419 0.0585090 0.0553885 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 2805.6457775560 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2364 1507. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2507 1725. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 Conv=0.84D-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 0.000000221 0.000000085 0.000000193 2 9 -0.000001527 -0.000000485 0.000000723 3 9 -0.000000559 -0.000000176 -0.000000436 4 8 -0.000000522 -0.000000166 -0.000000008 5 1 -0.000000557 -0.000000180 0.000000271 6 7 -0.000001486 -0.000000447 -0.000000690 7 7 -0.000001236 -0.000000384 -0.000000843 8 7 -0.000000961 -0.000000318 -0.000000665 9 7 0.000000522 0.000000166 0.000000040 10 7 0.000002548 0.000000825 0.000000481 11 6 -0.000001536 -0.000000558 -0.000000831 12 6 -0.000001129 -0.000000392 -0.000000670 13 6 -0.000000604 -0.000000195 -0.000000623 14 6 -0.000000496 -0.000000141 -0.000000167 15 6 -0.000000763 -0.000000299 0.000000021 16 6 -0.000001035 -0.000000343 0.000000291 17 6 -0.000001295 -0.000000405 0.000000429 18 6 -0.000001289 -0.000000412 0.000000322 19 6 -0.000001069 -0.000000307 -0.000000006 20 6 -0.000000815 -0.000000271 -0.000000154 21 6 -0.000000130 -0.000000052 -0.000000138 22 6 0.000000186 0.000000059 0.000000047 23 6 0.000000687 0.000000206 0.000000282 24 6 0.000000795 0.000000279 0.000000210 25 6 0.000001162 0.000000399 0.000000278 26 6 0.000001454 0.000000469 0.000000418 27 6 0.000001810 0.000000588 0.000000473 28 6 0.000001885 0.000000599 0.000000389 29 6 0.000001603 0.000000523 0.000000238 30 6 0.000001249 0.000000401 0.000000184 31 6 0.000002238 0.000000747 0.000000488 32 1 -0.000001808 -0.000000596 -0.000000908 33 1 -0.000000971 -0.000000324 -0.000000506 34 1 -0.000001049 -0.000000331 0.000000396 35 1 -0.000001467 -0.000000473 0.000000480 36 1 -0.000000082 -0.000000035 -0.000000239 37 1 0.000000841 0.000000272 0.000000429 38 1 0.000001419 0.000000462 0.000000475 39 1 0.000002043 0.000000668 0.000000577 40 1 0.000001642 0.000000540 0.000000192 41 1 0.000001010 0.000000324 0.000000091 42 1 -0.000000540 -0.000000181 -0.000000798 43 1 -0.000000389 -0.000000141 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002548 RMS 0.000000792 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 0.000000010 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= -2.59D-11 DEPred=-1.53D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.81949845D-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= 8.86365011D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 -0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 -0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 -0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 0.00000 0.00000 -0.00000 -0.00000 1.84575 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 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2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00000 0.00000 -0.76030 D7 1.31301 0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 -0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00911 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 0.00000 0.00000 -0.00000 -0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 0.00000 0.00000 0.00000 0.00000 1.16569 D39 -0.04184 -0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12760 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00000 0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00000 0.00000 -2.17956 D44 1.01786 -0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10032 -0.00000 0.00000 -0.00000 -0.00000 0.10032 D46 -3.03404 -0.00000 0.00000 -0.00000 -0.00000 -3.03404 D47 -1.94736 -0.00000 0.00000 -0.00001 -0.00001 -1.94737 D48 1.20147 -0.00000 0.00000 -0.00000 -0.00000 1.20146 D49 2.23810 -0.00000 0.00000 -0.00001 -0.00001 2.23809 D50 -0.89626 -0.00000 0.00000 -0.00000 -0.00000 -0.89627 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08536 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05060 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06273 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11796 -0.00000 0.00000 0.00000 0.00000 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01650 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00000 -0.00000 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09279 -0.00000 0.00000 -0.00003 -0.00003 -3.09282 D80 0.04961 -0.00000 0.00000 -0.00003 -0.00003 0.04958 D81 0.05909 -0.00000 0.00000 -0.00003 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D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.314644D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200643 5.357080 7.722681 2 9 0 -0.350339 7.417658 1.470767 3 9 0 2.953032 10.149578 4.813950 4 8 0 2.730528 5.925536 5.047786 5 1 0 1.785878 5.732427 4.980421 6 7 0 5.157764 6.088627 1.631122 7 7 0 4.905910 8.150346 2.525097 8 7 0 4.746084 7.199320 3.470542 9 7 0 1.883084 7.727618 8.746275 10 7 0 -0.105876 9.147196 15.942156 11 6 0 5.151223 7.434039 1.443926 12 6 0 4.894564 5.980236 2.920173 13 6 0 4.414741 7.548959 4.827986 14 6 0 2.915064 7.316998 5.135232 15 6 0 2.014599 8.094474 4.123520 16 6 0 1.193857 7.391048 3.236698 17 6 0 0.433592 8.105347 2.323398 18 6 0 0.416619 9.500909 2.307423 19 6 0 1.256342 10.198343 3.160844 20 6 0 2.045555 9.486267 4.024508 21 6 0 2.563439 7.842088 6.471010 22 6 0 2.206555 7.121616 7.593472 23 6 0 1.769030 5.504591 9.340601 24 6 0 1.643035 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069411 6.427816 12.128634 27 6 0 0.715336 6.893326 13.384765 28 6 0 0.558093 8.269109 13.595886 29 6 0 0.758908 9.171610 12.542471 30 6 0 1.112229 8.695748 11.291222 31 6 0 0.191972 8.753363 14.890236 32 1 0 5.338793 7.900890 0.486261 33 1 0 4.803963 5.067572 3.491062 34 1 0 1.168697 6.308302 3.199126 35 1 0 -0.299784 9.996151 1.651419 36 1 0 2.577589 8.920122 6.596197 37 1 0 1.618285 4.621557 9.947181 38 1 0 1.190635 5.359522 11.987071 39 1 0 0.561360 6.197748 14.202202 40 1 0 0.636788 10.236143 12.709733 41 1 0 1.268959 9.385412 10.469563 42 1 0 4.668682 8.597146 4.970088 43 1 0 4.999634 6.932022 5.514435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059740 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440844 4.571781 0.966537 0.000000 6 N 6.810787 5.668442 5.610933 4.194242 4.765952 7 N 6.491200 5.410785 3.612410 4.005749 4.648607 8 N 5.287136 5.479078 3.704565 2.858792 3.632400 9 N 2.601545 7.616907 4.740660 4.200533 4.262850 10 N 9.340491 14.576425 11.584414 11.709465 11.636108 11 C 7.241716 5.501652 4.854200 4.595994 5.169897 12 C 5.541626 5.628141 4.973867 3.035257 3.737641 13 C 4.252742 5.830450 2.983289 2.349549 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525693 3.617749 2.362372 2.463963 2.523065 16 C 5.027394 2.346010 3.632067 2.790900 2.478322 17 C 6.310919 1.347013 4.090148 4.177294 3.810406 18 C 7.048339 2.372372 3.624479 5.064292 4.818842 19 C 6.718623 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641751 4.177502 2.861061 2.989122 23 C 1.680987 8.371729 6.593053 4.419269 4.366162 24 C 2.560208 8.510919 6.059649 4.890891 4.877309 25 C 3.989391 9.733933 7.067454 6.350243 6.312804 26 C 4.673176 10.797481 8.420460 7.290404 7.217606 27 C 6.051891 11.973051 9.437655 8.631503 8.551418 28 C 6.758137 12.188878 9.294854 9.125887 9.064682 29 C 6.313447 11.264520 8.093247 8.402058 8.370618 30 C 5.006579 10.010692 6.888921 7.019506 7.004376 31 C 8.181891 13.496680 10.540608 10.550578 10.481938 32 H 8.287625 5.793875 5.429305 5.613607 6.125595 33 H 4.976715 6.014261 5.568013 2.731049 3.430607 34 H 4.736273 2.554480 4.532870 2.450178 1.971181 35 H 8.039486 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414236 9.140200 7.660981 5.190522 5.092232 38 H 4.382367 10.826041 8.803655 7.130590 7.041769 39 H 6.736332 12.822201 10.463094 9.411839 9.314356 40 H 7.149936 11.628957 8.228965 9.037174 9.019209 41 H 4.963955 9.352674 5.950295 6.595649 6.613787 42 H 4.915893 6.231132 2.319026 3.301511 4.064145 43 H 3.897582 6.723787 3.877103 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929590 6.025713 0.000000 10 N 15.552056 14.357199 13.523198 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787180 14.304058 13 C 3.592297 2.430270 1.440379 4.668424 12.104342 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484970 3.304203 2.947658 4.639153 12.053414 16 C 4.470652 3.855158 3.565074 5.562710 12.891936 17 C 5.183070 4.477090 4.553505 6.595229 13.669200 18 C 5.880434 4.693095 5.039288 6.837682 13.649324 19 C 5.869490 4.232944 4.611762 6.139570 12.896607 20 C 5.192119 3.494932 3.581879 5.041261 12.115030 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833800 4.842912 1.341949 8.896676 23 C 8.441605 7.955573 6.796511 2.303928 7.769450 24 C 8.857449 8.011280 6.991076 1.335947 6.853958 25 C 10.280558 9.321503 8.355862 2.435663 5.383672 26 C 11.270645 10.483976 9.437992 3.713745 4.829004 27 C 12.590903 11.707835 10.706652 4.855438 3.506360 28 C 13.002580 11.894536 11.009374 5.056437 2.591693 29 C 12.161919 10.889830 10.103831 4.214261 3.508034 30 C 10.792635 9.567363 8.752556 2.829886 4.828951 31 C 14.407082 13.246943 12.392110 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574545 13.992126 34 H 4.291800 4.220687 3.696657 5.770240 13.117494 35 H 6.712227 5.591919 6.049153 7.761967 14.317244 36 H 6.271096 4.752630 4.175315 2.554845 9.726227 37 H 9.156258 8.851450 7.640344 3.340646 7.706741 38 H 11.113748 10.541390 9.410491 4.073098 5.627620 39 H 13.385474 12.611207 11.562162 5.818471 3.488823 40 H 12.663994 11.238450 10.557995 4.853345 3.490832 41 H 10.203414 8.824247 8.115152 2.468836 5.647671 42 H 4.204827 2.496775 2.051474 4.772338 11.978532 43 H 3.976989 3.229433 2.076833 4.559676 11.819923 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560184 1.561687 0.000000 16 C 4.344724 3.973136 3.596001 2.563682 1.398170 17 C 4.845634 4.977199 4.736251 3.832180 2.395859 18 C 5.237753 5.729100 5.113544 4.359839 2.798179 19 C 5.075360 5.575572 4.446806 3.866745 2.434741 20 C 4.529484 4.650662 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423970 22 C 6.825364 5.510704 3.564634 2.565756 3.608859 23 C 8.804516 7.156613 5.616308 4.720524 5.829729 24 C 9.012895 7.592364 5.670565 4.786021 5.750349 25 C 10.377930 9.017949 6.991405 6.156783 7.027240 26 C 11.482015 9.981376 8.108492 7.287300 8.231219 27 C 12.749632 11.305192 9.345262 8.548281 9.428760 28 C 13.017847 11.747969 9.605645 8.834280 9.585282 29 C 12.061895 10.948842 8.689729 7.934469 8.579961 30 C 10.717958 9.578859 7.348138 6.561051 7.249259 31 C 14.392291 13.156254 10.978672 10.229295 10.939757 32 H 1.081783 3.132121 4.452899 5.275256 4.931267 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495389 3.750670 3.837866 2.795669 2.181849 35 H 6.026686 6.687194 6.189190 5.445186 3.883816 36 H 5.947936 5.246376 2.895132 2.195067 2.666981 37 H 9.627932 7.871395 6.526561 5.665854 6.792146 38 H 11.451978 9.813919 8.151134 7.331648 8.366260 39 H 13.615024 12.087521 10.224981 9.434119 10.358055 40 H 12.455936 11.492471 9.144169 8.431193 8.955901 41 H 10.017084 9.040660 6.715348 5.953410 6.518801 42 H 3.744260 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541181 4.669929 4.969505 4.268212 2.992807 22 C 4.481030 5.646662 6.066895 5.478808 4.284273 23 C 6.414607 7.601873 8.201535 7.777118 6.647635 24 C 6.526738 7.604435 7.972058 7.378914 6.293453 25 C 7.832304 8.819821 9.068324 8.414722 7.409748 26 C 8.944821 9.968000 10.311461 9.730009 8.716870 27 C 10.171528 11.131137 11.384034 10.758457 9.803430 28 C 10.415756 11.274365 11.356353 10.634830 9.762443 29 C 9.484566 10.279698 10.246064 9.450744 8.620334 30 C 8.159918 9.012823 9.046591 8.269318 7.368931 31 C 11.775595 12.585854 12.607001 11.865896 11.047034 32 H 5.000534 5.241935 5.486756 5.394265 5.087046 33 H 4.300711 5.449006 6.348565 6.246557 5.236244 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896305 2.686478 37 H 7.271919 8.465362 9.144287 8.791241 7.676329 38 H 8.983103 10.074683 10.556788 10.065823 9.009068 39 H 11.048362 12.031677 12.345753 11.764326 10.798271 40 H 9.906729 10.604599 10.430585 9.569042 8.830632 41 H 7.503164 8.288329 8.207336 7.353802 6.492458 42 H 4.066167 5.018249 5.097707 4.181060 2.926679 43 H 4.459005 5.692815 6.155334 5.497316 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971856 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805808 9.843008 10.006241 11.351957 33 H 4.647363 5.272134 6.604462 7.213973 8.658968 34 H 3.873374 4.587908 6.222867 6.566109 7.934732 35 H 6.005538 7.060642 9.142080 8.880142 9.914654 36 H 1.085371 2.089700 4.455489 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712819 2.746668 2.167436 39 H 8.153743 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477271 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888624 6.088782 5.900620 7.096790 43 H 2.770975 3.487066 5.207102 5.385788 6.700977 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487691 13.739103 13.958974 12.959255 11.629395 33 H 9.508143 10.859817 11.418613 10.730033 9.361360 34 H 8.930859 10.212494 10.597652 9.780826 8.437127 35 H 11.152566 12.179056 12.099129 10.973409 9.829071 36 H 6.252523 7.325336 7.314221 6.223264 4.923503 37 H 2.884886 4.218203 5.267038 5.308206 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300934 9.451917 9.560803 8.541506 7.253607 43 H 7.710285 8.960960 9.317991 8.508396 7.182891 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837316 4.164441 0.000000 34 H 11.983921 5.223569 3.852246 0.000000 35 H 13.306112 6.127092 7.329626 4.260524 0.000000 36 H 8.631921 6.781918 5.425934 4.510729 5.821335 37 H 6.598484 10.682005 7.213110 6.970186 10.069008 38 H 4.576445 12.487370 9.237074 8.839040 11.425645 39 H 2.672267 14.623666 11.576075 11.020380 13.141218 40 H 2.674152 13.303215 11.360606 10.303519 11.100499 41 H 4.593662 10.882724 8.935294 7.895436 8.977395 42 H 10.884607 4.586778 3.829323 4.541476 6.136484 43 H 10.692827 5.131888 2.758351 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607801 2.211024 0.000000 39 H 8.326333 4.659042 2.450595 0.000000 40 H 6.547819 6.333925 4.960889 4.306018 0.000000 41 H 4.114848 4.805125 4.303109 4.959284 2.478254 42 H 2.668560 7.062697 8.474495 10.385525 8.879447 43 H 3.314974 6.034983 7.673086 9.783391 9.040130 41 42 43 41 H 0.000000 42 H 6.513348 0.000000 43 H 6.670109 1.782829 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): 0.3167415 0.0585091 0.0553886 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 2805.6459180714 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000032 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2890. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3195 995. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000232 0.000000070 0.000000188 2 9 -0.000001533 -0.000000488 0.000000722 3 9 -0.000000590 -0.000000197 -0.000000475 4 8 -0.000000547 -0.000000189 -0.000000006 5 1 -0.000000529 -0.000000164 0.000000275 6 7 -0.000001570 -0.000000491 -0.000000681 7 7 -0.000001146 -0.000000390 -0.000000830 8 7 -0.000001076 -0.000000346 -0.000000688 9 7 0.000000517 0.000000130 0.000000083 10 7 0.000002542 0.000000833 0.000000506 11 6 -0.000001542 -0.000000490 -0.000000852 12 6 -0.000000994 -0.000000402 -0.000000606 13 6 -0.000000578 -0.000000188 -0.000000614 14 6 -0.000000535 -0.000000188 -0.000000148 15 6 -0.000000769 -0.000000202 -0.000000020 16 6 -0.000001051 -0.000000331 0.000000270 17 6 -0.000001301 -0.000000448 0.000000447 18 6 -0.000001307 -0.000000456 0.000000277 19 6 -0.000001001 -0.000000257 0.000000052 20 6 -0.000000810 -0.000000294 -0.000000097 21 6 -0.000000129 -0.000000054 -0.000000090 22 6 0.000000213 0.000000117 -0.000000030 23 6 0.000000656 0.000000223 0.000000331 24 6 0.000000783 0.000000282 0.000000193 25 6 0.000001180 0.000000357 0.000000289 26 6 0.000001470 0.000000488 0.000000413 27 6 0.000001836 0.000000577 0.000000452 28 6 0.000001882 0.000000635 0.000000378 29 6 0.000001577 0.000000516 0.000000243 30 6 0.000001221 0.000000408 0.000000210 31 6 0.000002255 0.000000730 0.000000438 32 1 -0.000001808 -0.000000590 -0.000000927 33 1 -0.000000969 -0.000000308 -0.000000520 34 1 -0.000001044 -0.000000340 0.000000392 35 1 -0.000001478 -0.000000460 0.000000461 36 1 -0.000000083 -0.000000047 -0.000000247 37 1 0.000000845 0.000000285 0.000000426 38 1 0.000001433 0.000000469 0.000000474 39 1 0.000002052 0.000000668 0.000000584 40 1 0.000001635 0.000000528 0.000000189 41 1 0.000001001 0.000000327 0.000000085 42 1 -0.000000543 -0.000000187 -0.000000797 43 1 -0.000000400 -0.000000136 -0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002542 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000017 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= -5.00D-12 DEPred=-2.31D-12 R= 2.16D+00 Trust test= 2.16D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-6.32001083D-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= 8.86365014D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R43 2.70164 -0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 -0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 0.00000 0.00000 -0.00000 -0.00000 -2.86443 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 -0.00000 -0.00000 3.10572 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 -0.00000 -0.00000 -1.31345 D24 2.85453 -0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16569 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04184 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00001 -0.00001 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00000 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0.00006 0.00006 0.05912 D82 -3.08173 0.00000 0.00000 0.00006 0.00006 -3.08167 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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=-7.070897D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200619 5.357082 7.722677 2 9 0 -0.350316 7.417686 1.470732 3 9 0 2.953036 10.149579 4.813955 4 8 0 2.730501 5.925538 5.047783 5 1 0 1.785849 5.732438 4.980415 6 7 0 5.157763 6.088611 1.631135 7 7 0 4.905918 8.150331 2.525110 8 7 0 4.746078 7.199307 3.470553 9 7 0 1.883072 7.727621 8.746274 10 7 0 -0.105852 9.147186 15.942169 11 6 0 5.151232 7.434023 1.443940 12 6 0 4.894556 5.980222 2.920185 13 6 0 4.414729 7.548947 4.827995 14 6 0 2.915047 7.316999 5.135230 15 6 0 2.014597 8.094482 4.123511 16 6 0 1.193861 7.391063 3.236679 17 6 0 0.433610 8.105368 2.323373 18 6 0 0.416646 9.500930 2.307399 19 6 0 1.256365 10.198358 3.160830 20 6 0 2.045563 9.486275 4.024503 21 6 0 2.563421 7.842090 6.471008 22 6 0 2.206536 7.121618 7.593469 23 6 0 1.769013 5.504593 9.340600 24 6 0 1.643025 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068316 26 6 0 1.069480 6.427818 12.128652 27 6 0 0.715411 6.893327 13.384786 28 6 0 0.558104 8.269104 13.595894 29 6 0 0.758851 9.171603 12.542464 30 6 0 1.112166 8.695743 11.291212 31 6 0 0.191991 8.753356 14.890247 32 1 0 5.338811 7.900873 0.486276 33 1 0 4.803945 5.067557 3.491074 34 1 0 1.168696 6.308317 3.199105 35 1 0 -0.299745 9.996178 1.651387 36 1 0 2.577574 8.920124 6.596196 37 1 0 1.618263 4.621559 9.947179 38 1 0 1.190758 5.359530 11.987099 39 1 0 0.561491 6.197750 14.202236 40 1 0 0.636681 10.236131 12.709716 41 1 0 1.268842 9.385404 10.469541 42 1 0 4.668677 8.597132 4.970100 43 1 0 4.999612 6.932005 5.514448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059758 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440849 4.571780 0.966537 0.000000 6 N 6.810779 5.668431 5.610938 4.194243 4.765956 7 N 6.491193 5.410775 3.612417 4.005749 4.648609 8 N 5.287127 5.479071 3.704570 2.858792 3.632402 9 N 2.601545 7.616929 4.740658 4.200532 4.262851 10 N 9.340489 14.576468 11.584417 11.709464 11.636111 11 C 7.241709 5.501638 4.854206 4.595994 5.169900 12 C 5.541618 5.628135 4.973873 3.035259 3.737647 13 C 4.252732 5.830446 2.983292 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525700 3.617749 2.362372 2.463963 2.523067 16 C 5.027407 2.346010 3.632067 2.790900 2.478327 17 C 6.310934 1.347013 4.090148 4.177293 3.810410 18 C 7.048353 2.372372 3.624479 5.064292 4.818845 19 C 6.718632 3.629048 2.369366 4.898025 4.851359 20 C 5.545338 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802822 2.867425 2.393043 2.697613 22 C 1.769270 6.641767 4.177500 2.861060 2.989122 23 C 1.680987 8.371756 6.593051 4.419268 4.366166 24 C 2.560208 8.510947 6.059647 4.890891 4.877312 25 C 3.989390 9.733966 7.067453 6.350242 6.312807 26 C 4.673175 10.797542 8.420456 7.290403 7.217619 27 C 6.051890 11.973112 9.437653 8.631502 8.551430 28 C 6.758136 12.188917 9.294856 9.125887 9.064685 29 C 6.313446 11.264534 8.093252 8.402058 8.370613 30 C 5.006579 10.010700 6.888926 7.019505 7.004369 31 C 8.181890 13.496722 10.540610 10.550577 10.481941 32 H 8.287619 5.793859 5.429311 5.613607 6.125597 33 H 4.976706 6.014258 5.568018 2.731052 3.430614 34 H 4.736287 2.554481 4.532870 2.450176 1.971188 35 H 8.039502 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197479 3.374687 3.660453 37 H 2.414237 9.140229 7.660980 5.190522 5.092237 38 H 4.382365 10.826121 8.803647 7.130588 7.041791 39 H 6.736330 12.822278 10.463090 9.411839 9.314373 40 H 7.149935 11.628953 8.228975 9.037173 9.019198 41 H 4.963955 9.352655 5.950304 6.595649 6.613771 42 H 4.915884 6.231129 2.319030 3.301511 4.064145 43 H 3.897566 6.723783 3.877106 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002197 6.929586 6.025708 0.000000 10 N 15.552048 14.357194 13.523190 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516782 12 C 1.320104 2.205808 1.345778 6.787175 14.304048 13 C 3.592297 2.430270 1.440379 4.668417 12.104333 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484969 3.304201 2.947657 4.639162 12.053429 16 C 4.470645 3.855151 3.565069 5.562726 12.891962 17 C 5.183061 4.477082 4.553500 6.595248 13.669235 18 C 5.880429 4.693088 5.039284 6.837701 13.649362 19 C 5.869488 4.232942 4.611761 6.139584 12.896636 20 C 5.192121 3.494933 3.581881 5.041269 12.115045 21 C 5.764518 4.599175 3.765620 2.377565 9.926288 22 C 6.732479 5.833796 4.842907 1.341949 8.896676 23 C 8.441596 7.955564 6.796500 2.303928 7.769448 24 C 8.857442 8.011273 6.991066 1.335947 6.853958 25 C 10.280550 9.321496 8.355853 2.435663 5.383671 26 C 11.270624 10.483956 9.437968 3.713744 4.829004 27 C 12.590884 11.707817 10.706630 4.855437 3.506360 28 C 13.002571 11.894531 11.009365 5.056437 2.591693 29 C 12.161922 10.889837 10.103836 4.214263 3.508034 30 C 10.792640 9.567371 8.752563 2.829888 4.828951 31 C 14.407074 13.246938 12.392102 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955430 16.434180 33 H 2.151071 3.232179 2.132633 6.574539 13.992114 34 H 4.291789 4.220677 3.696649 5.770255 13.117519 35 H 6.712219 5.591911 6.049148 7.761989 14.317291 36 H 6.271098 4.752632 4.175316 2.554846 9.726230 37 H 9.156248 8.851442 7.640333 3.340646 7.706736 38 H 11.113716 10.541358 9.410454 4.073095 5.627621 39 H 13.385447 12.611181 11.562132 5.818470 3.488823 40 H 12.664006 11.238467 10.558010 4.853348 3.490832 41 H 10.203429 8.824268 8.115173 2.468841 5.647671 42 H 4.204827 2.496776 2.051474 4.772330 11.978522 43 H 3.976989 3.229433 2.076833 4.559663 11.819905 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769914 2.560183 1.561687 0.000000 16 C 4.344715 3.973132 3.595998 2.563681 1.398169 17 C 4.845624 4.977195 4.736248 3.832179 2.395859 18 C 5.237745 5.729098 5.113542 4.359839 2.798180 19 C 5.075358 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650665 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825361 5.510700 3.564627 2.565755 3.608866 23 C 8.804507 7.156602 5.616297 4.720523 5.829738 24 C 9.012888 7.592355 5.670554 4.786020 5.750359 25 C 10.377923 9.017940 6.991394 6.156783 7.027252 26 C 11.481996 9.981353 8.108465 7.287297 8.231239 27 C 12.749615 11.305171 9.345237 8.548279 9.428779 28 C 13.017841 11.747960 9.605635 8.834281 9.585296 29 C 12.061900 10.948845 8.689734 7.934472 8.579968 30 C 10.717965 9.578863 7.348145 6.561054 7.249264 31 C 14.392286 13.156244 10.978662 10.229296 10.939772 32 H 1.081783 3.132121 4.452899 5.275256 4.931264 33 H 3.148258 1.080315 2.845372 3.366181 4.164458 34 H 4.495378 3.750663 3.837861 2.795668 2.181849 35 H 6.026676 6.687190 6.189188 5.445186 3.883816 36 H 5.947937 5.246378 2.895133 2.195067 2.666982 37 H 9.627923 7.871385 6.526550 5.665853 6.792156 38 H 11.451948 9.813883 8.151092 7.331642 8.366283 39 H 13.615000 12.087491 10.224948 9.434115 10.358079 40 H 12.455950 11.492483 9.144185 8.431199 8.955904 41 H 10.017102 9.040677 6.715372 5.953416 6.518798 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541186 4.669934 4.969510 4.268216 2.992809 22 C 4.481041 5.646676 6.066908 5.478817 4.284278 23 C 6.414625 7.601895 8.201556 7.777133 6.647643 24 C 6.526757 7.604459 7.972081 7.378930 6.293462 25 C 7.832326 8.819849 9.068352 8.414742 7.409759 26 C 8.944858 9.968049 10.311509 9.730042 8.716887 27 C 10.171565 11.131187 11.384084 10.758492 9.803448 28 C 10.415780 11.274398 11.356388 10.634856 9.762457 29 C 9.484576 10.279711 10.246078 9.450756 8.620343 30 C 8.159924 9.012831 9.046600 8.269326 7.368937 31 C 11.775620 12.585888 12.607038 11.865923 11.047049 32 H 5.000524 5.241922 5.486746 5.394261 5.087046 33 H 4.300710 5.449005 6.348565 6.246559 5.236247 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849476 4.837429 3.896307 2.686478 37 H 7.271938 8.465385 9.144309 8.791256 7.676337 38 H 8.983150 10.074746 10.556849 10.065863 9.009088 39 H 11.048408 12.031739 12.345814 11.764368 10.798292 40 H 9.906729 10.604598 10.430587 9.569046 8.830637 41 H 7.503153 8.288315 8.207323 7.353795 6.492456 42 H 4.066165 5.018246 5.097705 4.181060 2.926680 43 H 4.459003 5.692813 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471990 5.548944 4.971853 3.755162 2.420694 30 C 5.105804 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743638 6.621182 5.691925 4.221625 32 H 6.597216 7.805805 9.843001 10.006235 11.351952 33 H 4.647363 5.272130 6.604450 7.213963 8.658957 34 H 3.873379 4.587920 6.222886 6.566128 7.934754 35 H 6.005544 7.060658 9.142106 8.880170 9.914688 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943585 38 H 6.202788 4.841565 2.712818 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954512 6.191980 5.917819 4.623419 3.405013 41 H 4.477279 3.778331 4.072515 2.667565 2.149516 42 H 2.693495 3.888617 6.088770 5.900608 7.096778 43 H 2.770972 3.487056 5.207083 5.385770 6.700958 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487674 13.739088 13.958970 12.959262 11.629402 33 H 9.508117 10.859792 11.418602 10.730035 9.361364 34 H 8.930897 10.212532 10.597676 9.780835 8.437132 35 H 11.152625 12.179117 12.099172 10.973427 9.829082 36 H 6.252520 7.325334 7.314224 6.223271 4.923510 37 H 2.884884 4.218200 5.267033 5.308200 4.319900 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300904 9.451889 9.560792 8.541514 7.253617 43 H 7.710243 8.960921 9.317972 8.508400 7.182898 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837304 4.164441 0.000000 34 H 11.983946 5.223556 3.852242 0.000000 35 H 13.306158 6.127079 7.329625 4.260525 0.000000 36 H 8.631924 6.781919 5.425936 4.510731 5.821339 37 H 6.598478 10.681998 7.213098 6.970205 10.069035 38 H 4.576446 12.487342 9.237035 8.839091 11.425719 39 H 2.672267 14.623645 11.576042 11.020427 13.141293 40 H 2.674152 13.303231 11.360617 10.303518 11.100500 41 H 4.593662 10.882742 8.935310 7.895425 8.977380 42 H 10.884597 4.586778 3.829323 4.541472 6.136482 43 H 10.692808 5.131888 2.758350 4.519482 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607793 2.211026 0.000000 39 H 8.326329 4.659040 2.450596 0.000000 40 H 6.547829 6.333919 4.960889 4.306018 0.000000 41 H 4.114860 4.805120 4.303109 4.959284 2.478255 42 H 2.668562 7.062685 8.474448 10.385487 8.879469 43 H 3.314976 6.034964 7.673022 9.783339 9.040149 41 42 43 41 H 0.000000 42 H 6.513379 0.000000 43 H 6.670140 1.782829 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): 0.3167423 0.0585090 0.0553885 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 2805.6456340062 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3004 2915. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1711 224. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 5 cycles NFock= 5 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 0.000000206 0.000000067 0.000000175 2 9 -0.000001520 -0.000000480 0.000000725 3 9 -0.000000604 -0.000000212 -0.000000449 4 8 -0.000000506 -0.000000159 -0.000000016 5 1 -0.000000568 -0.000000181 0.000000277 6 7 -0.000001345 -0.000000493 -0.000000704 7 7 -0.000001383 -0.000000394 -0.000000843 8 7 -0.000000779 -0.000000310 -0.000000673 9 7 0.000000517 0.000000204 0.000000038 10 7 0.000002552 0.000000828 0.000000491 11 6 -0.000001535 -0.000000544 -0.000000773 12 6 -0.000001363 -0.000000350 -0.000000693 13 6 -0.000000595 -0.000000193 -0.000000639 14 6 -0.000000460 -0.000000149 -0.000000202 15 6 -0.000000801 -0.000000277 0.000000006 16 6 -0.000001012 -0.000000326 0.000000320 17 6 -0.000001283 -0.000000376 0.000000421 18 6 -0.000001266 -0.000000364 0.000000373 19 6 -0.000001093 -0.000000447 -0.000000010 20 6 -0.000000758 -0.000000214 -0.000000186 21 6 -0.000000109 -0.000000028 -0.000000209 22 6 0.000000161 0.000000012 0.000000116 23 6 0.000000710 0.000000224 0.000000272 24 6 0.000000799 0.000000240 0.000000256 25 6 0.000001151 0.000000412 0.000000253 26 6 0.000001458 0.000000470 0.000000408 27 6 0.000001801 0.000000622 0.000000495 28 6 0.000001887 0.000000596 0.000000403 29 6 0.000001600 0.000000514 0.000000269 30 6 0.000001253 0.000000386 0.000000181 31 6 0.000002240 0.000000728 0.000000443 32 1 -0.000001800 -0.000000599 -0.000000914 33 1 -0.000000974 -0.000000330 -0.000000501 34 1 -0.000001053 -0.000000333 0.000000402 35 1 -0.000001465 -0.000000480 0.000000485 36 1 -0.000000084 -0.000000012 -0.000000227 37 1 0.000000842 0.000000265 0.000000417 38 1 0.000001405 0.000000464 0.000000483 39 1 0.000002042 0.000000670 0.000000571 40 1 0.000001645 0.000000535 0.000000188 41 1 0.000001014 0.000000329 0.000000087 42 1 -0.000000537 -0.000000178 -0.000000799 43 1 -0.000000387 -0.000000137 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002552 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000023 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 DE= 1.77D-11 DEPred=-7.07D-12 R=-2.51D+00 Trust test=-2.51D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-9.83616861D-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= 8.86365008D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 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2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86443 0.00000 0.00000 0.00001 0.00001 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 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0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04184 -0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00001 0.00001 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17956 D44 1.01785 0.00000 0.00000 0.00001 0.00001 1.01786 D45 0.10032 -0.00000 0.00000 -0.00001 -0.00001 0.10032 D46 -3.03403 -0.00000 0.00000 -0.00001 -0.00001 -3.03404 D47 -1.94736 -0.00000 0.00000 -0.00001 -0.00001 -1.94737 D48 1.20147 -0.00000 0.00000 -0.00001 -0.00001 1.20146 D49 2.23810 -0.00000 0.00000 -0.00001 -0.00001 2.23809 D50 -0.89626 -0.00000 0.00000 -0.00001 -0.00001 -0.89627 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 -0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05060 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00001 0.00001 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D79 -3.09277 -0.00000 0.00000 -0.00006 -0.00006 -3.09282 D80 0.04963 -0.00000 0.00000 -0.00006 -0.00006 0.04957 D81 0.05912 -0.00000 0.00000 -0.00006 -0.00006 0.05906 D82 -3.08167 -0.00000 0.00000 -0.00006 -0.00006 -3.08173 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13515 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-7.748114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200644 5.357081 7.722681 2 9 0 -0.350339 7.417658 1.470768 3 9 0 2.953032 10.149578 4.813950 4 8 0 2.730529 5.925537 5.047786 5 1 0 1.785879 5.732427 4.980421 6 7 0 5.157764 6.088626 1.631122 7 7 0 4.905910 8.150346 2.525097 8 7 0 4.746084 7.199321 3.470542 9 7 0 1.883085 7.727618 8.746275 10 7 0 -0.105877 9.147196 15.942155 11 6 0 5.151224 7.434039 1.443925 12 6 0 4.894564 5.980236 2.920173 13 6 0 4.414741 7.548959 4.827986 14 6 0 2.915064 7.316998 5.135232 15 6 0 2.014599 8.094474 4.123520 16 6 0 1.193857 7.391048 3.236698 17 6 0 0.433591 8.105347 2.323399 18 6 0 0.416618 9.500908 2.307423 19 6 0 1.256342 10.198343 3.160844 20 6 0 2.045555 9.486267 4.024509 21 6 0 2.563440 7.842089 6.471010 22 6 0 2.206555 7.121616 7.593472 23 6 0 1.769031 5.504591 9.340601 24 6 0 1.643035 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069410 6.427815 12.128633 27 6 0 0.715334 6.893326 13.384765 28 6 0 0.558092 8.269109 13.595886 29 6 0 0.758910 9.171610 12.542472 30 6 0 1.112231 8.695748 11.291222 31 6 0 0.191972 8.753363 14.890236 32 1 0 5.338794 7.900890 0.486260 33 1 0 4.803963 5.067572 3.491063 34 1 0 1.168697 6.308302 3.199127 35 1 0 -0.299785 9.996151 1.651420 36 1 0 2.577589 8.920123 6.596197 37 1 0 1.618286 4.621556 9.947181 38 1 0 1.190632 5.359522 11.987070 39 1 0 0.561357 6.197747 14.202202 40 1 0 0.636790 10.236143 12.709734 41 1 0 1.268962 9.385412 10.469564 42 1 0 4.668682 8.597147 4.970087 43 1 0 4.999635 6.932024 5.514435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059739 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440844 4.571781 0.966537 0.000000 6 N 6.810786 5.668443 5.610933 4.194242 4.765952 7 N 6.491200 5.410785 3.612411 4.005749 4.648606 8 N 5.287135 5.479078 3.704565 2.858791 3.632399 9 N 2.601545 7.616906 4.740660 4.200533 4.262850 10 N 9.340491 14.576424 11.584414 11.709465 11.636107 11 C 7.241716 5.501653 4.854201 4.595993 5.169896 12 C 5.541625 5.628141 4.973867 3.035256 3.737640 13 C 4.252742 5.830450 2.983288 2.349549 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525693 3.617749 2.362372 2.463963 2.523065 16 C 5.027393 2.346010 3.632066 2.790900 2.478322 17 C 6.310918 1.347013 4.090148 4.177294 3.810406 18 C 7.048338 2.372372 3.624478 5.064292 4.818842 19 C 6.718622 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641751 4.177502 2.861061 2.989121 23 C 1.680987 8.371729 6.593053 4.419269 4.366161 24 C 2.560208 8.510919 6.059649 4.890891 4.877309 25 C 3.989391 9.733932 7.067454 6.350243 6.312803 26 C 4.673177 10.797480 8.420460 7.290404 7.217605 27 C 6.051891 11.973050 9.437655 8.631503 8.551418 28 C 6.758138 12.188877 9.294854 9.125887 9.064681 29 C 6.313447 11.264520 8.093247 8.402058 8.370618 30 C 5.006579 10.010692 6.888921 7.019506 7.004376 31 C 8.181891 13.496679 10.540608 10.550578 10.481938 32 H 8.287625 5.793876 5.429305 5.613607 6.125595 33 H 4.976714 6.014260 5.568013 2.731047 3.430605 34 H 4.736273 2.554480 4.532870 2.450178 1.971181 35 H 8.039486 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090993 2.197482 3.374687 3.660456 37 H 2.414236 9.140200 7.660981 5.190522 5.092232 38 H 4.382367 10.826040 8.803655 7.130590 7.041769 39 H 6.736332 12.822199 10.463094 9.411839 9.314355 40 H 7.149936 11.628957 8.228965 9.037173 9.019209 41 H 4.963955 9.352675 5.950295 6.595649 6.613787 42 H 4.915893 6.231132 2.319025 3.301511 4.064145 43 H 3.897582 6.723787 3.877102 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929591 6.025713 0.000000 10 N 15.552056 14.357199 13.523198 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787180 14.304057 13 C 3.592297 2.430270 1.440379 4.668424 12.104342 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484971 3.304203 2.947658 4.639153 12.053414 16 C 4.470653 3.855158 3.565074 5.562710 12.891935 17 C 5.183070 4.477091 4.553505 6.595229 13.669199 18 C 5.880435 4.693095 5.039288 6.837682 13.649323 19 C 5.869491 4.232944 4.611762 6.139570 12.896607 20 C 5.192120 3.494932 3.581879 5.041261 12.115029 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833800 4.842912 1.341949 8.896675 23 C 8.441605 7.955573 6.796511 2.303928 7.769451 24 C 8.857449 8.011281 6.991076 1.335947 6.853958 25 C 10.280558 9.321503 8.355862 2.435663 5.383672 26 C 11.270645 10.483976 9.437992 3.713745 4.829004 27 C 12.590903 11.707836 10.706652 4.855438 3.506360 28 C 13.002579 11.894537 11.009374 5.056436 2.591693 29 C 12.161919 10.889830 10.103831 4.214261 3.508034 30 C 10.792635 9.567363 8.752556 2.829885 4.828951 31 C 14.407082 13.246943 12.392110 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574544 13.992125 34 H 4.291800 4.220687 3.696657 5.770239 13.117494 35 H 6.712228 5.591920 6.049153 7.761966 14.317243 36 H 6.271096 4.752630 4.175315 2.554845 9.726226 37 H 9.156257 8.851450 7.640343 3.340646 7.706742 38 H 11.113748 10.541391 9.410492 4.073098 5.627620 39 H 13.385474 12.611208 11.562163 5.818471 3.488823 40 H 12.663994 11.238450 10.557995 4.853345 3.490832 41 H 10.203413 8.824247 8.115151 2.468836 5.647671 42 H 4.204827 2.496775 2.051474 4.772339 11.978532 43 H 3.976989 3.229433 2.076833 4.559676 11.819923 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344725 3.973136 3.596001 2.563682 1.398170 17 C 4.845635 4.977199 4.736251 3.832180 2.395859 18 C 5.237754 5.729100 5.113544 4.359839 2.798179 19 C 5.075361 5.575572 4.446806 3.866745 2.434741 20 C 4.529484 4.650662 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492542 1.477722 2.423970 22 C 6.825364 5.510704 3.564634 2.565756 3.608859 23 C 8.804515 7.156612 5.616309 4.720524 5.829729 24 C 9.012895 7.592364 5.670565 4.786021 5.750349 25 C 10.377930 9.017949 6.991405 6.156783 7.027240 26 C 11.482015 9.981376 8.108493 7.287301 8.231219 27 C 12.749633 11.305192 9.345262 8.548281 9.428759 28 C 13.017847 11.747969 9.605646 8.834280 9.585282 29 C 12.061895 10.948841 8.689729 7.934468 8.579960 30 C 10.717958 9.578858 7.348137 6.561050 7.249259 31 C 14.392292 13.156254 10.978672 10.229295 10.939757 32 H 1.081783 3.132121 4.452899 5.275256 4.931268 33 H 3.148258 1.080315 2.845372 3.366177 4.164456 34 H 4.495390 3.750670 3.837866 2.795669 2.181849 35 H 6.026688 6.687194 6.189190 5.445186 3.883816 36 H 5.947936 5.246376 2.895132 2.195067 2.666981 37 H 9.627931 7.871394 6.526562 5.665854 6.792146 38 H 11.451978 9.813920 8.151135 7.331648 8.366260 39 H 13.615025 12.087521 10.224982 9.434119 10.358055 40 H 12.455935 11.492470 9.144168 8.431193 8.955901 41 H 10.017083 9.040659 6.715347 5.953410 6.518801 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541181 4.669929 4.969505 4.268212 2.992807 22 C 4.481029 5.646662 6.066895 5.478808 4.284273 23 C 6.414607 7.601872 8.201535 7.777118 6.647635 24 C 6.526738 7.604435 7.972058 7.378914 6.293453 25 C 7.832304 8.819820 9.068323 8.414722 7.409748 26 C 8.944820 9.967998 10.311460 9.730008 8.716870 27 C 10.171527 11.131136 11.384033 10.758456 9.803429 28 C 10.415755 11.274364 11.356352 10.634830 9.762443 29 C 9.484566 10.279698 10.246063 9.450744 8.620334 30 C 8.159918 9.012823 9.046591 8.269318 7.368931 31 C 11.775594 12.585853 12.607001 11.865896 11.047034 32 H 5.000535 5.241936 5.486758 5.394266 5.087047 33 H 4.300710 5.449005 6.348564 6.246557 5.236244 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896305 2.686478 37 H 7.271919 8.465362 9.144287 8.791241 7.676329 38 H 8.983102 10.074681 10.556786 10.065822 9.009068 39 H 11.048361 12.031675 12.345751 11.764325 10.798270 40 H 9.906729 10.604599 10.430585 9.569042 8.830632 41 H 7.503164 8.288330 8.207336 7.353802 6.492458 42 H 4.066167 5.018248 5.097706 4.181059 2.926679 43 H 4.459005 5.692816 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403876 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971856 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597217 7.805808 9.843008 10.006241 11.351958 33 H 4.647362 5.272133 6.604461 7.213972 8.658967 34 H 3.873374 4.587908 6.222866 6.566108 7.934732 35 H 6.005538 7.060642 9.142080 8.880141 9.914653 36 H 1.085371 2.089700 4.455489 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202795 4.841568 2.712819 2.746668 2.167436 39 H 8.153743 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477271 3.778327 4.072517 2.667565 2.149516 42 H 2.693497 3.888624 6.088782 5.900621 7.096791 43 H 2.770975 3.487066 5.207103 5.385788 6.700977 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487691 13.739104 13.958975 12.959255 11.629396 33 H 9.508143 10.859816 11.418613 10.730032 9.361359 34 H 8.930858 10.212493 10.597651 9.780826 8.437127 35 H 11.152565 12.179055 12.099128 10.973409 9.829071 36 H 6.252523 7.325336 7.314221 6.223264 4.923503 37 H 2.884887 4.218204 5.267039 5.308206 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300936 9.451918 9.560803 8.541506 7.253607 43 H 7.710286 8.960961 9.317991 8.508396 7.182890 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837316 4.164441 0.000000 34 H 11.983921 5.223570 3.852245 0.000000 35 H 13.306111 6.127094 7.329626 4.260524 0.000000 36 H 8.631921 6.781918 5.425933 4.510729 5.821335 37 H 6.598484 10.682005 7.213108 6.970185 10.069007 38 H 4.576445 12.487370 9.237074 8.839039 11.425644 39 H 2.672267 14.623667 11.576074 11.020379 13.141216 40 H 2.674152 13.303215 11.360605 10.303519 11.100499 41 H 4.593662 10.882724 8.935293 7.895436 8.977395 42 H 10.884607 4.586778 3.829323 4.541476 6.136483 43 H 10.692827 5.131887 2.758352 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607801 2.211024 0.000000 39 H 8.326333 4.659042 2.450595 0.000000 40 H 6.547819 6.333926 4.960889 4.306018 0.000000 41 H 4.114847 4.805125 4.303109 4.959284 2.478254 42 H 2.668561 7.062697 8.474496 10.385527 8.879447 43 H 3.314974 6.034983 7.673087 9.783392 9.040129 41 42 43 41 H 0.000000 42 H 6.513348 0.000000 43 H 6.670108 1.782829 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): 0.3167415 0.0585091 0.0553886 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 2805.6459352802 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2169. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3308 1114. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2169. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3195 995. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000236 0.000000077 0.000000213 2 9 -0.000001541 -0.000000493 0.000000723 3 9 -0.000000561 -0.000000177 -0.000000465 4 8 -0.000000557 -0.000000184 0.000000002 5 1 -0.000000527 -0.000000167 0.000000273 6 7 -0.000001647 -0.000000489 -0.000000708 7 7 -0.000001066 -0.000000421 -0.000000806 8 7 -0.000001178 -0.000000341 -0.000000698 9 7 0.000000520 0.000000127 0.000000090 10 7 0.000002538 0.000000832 0.000000508 11 6 -0.000001538 -0.000000471 -0.000000885 12 6 -0.000000869 -0.000000392 -0.000000553 13 6 -0.000000574 -0.000000200 -0.000000617 14 6 -0.000000545 -0.000000181 -0.000000164 15 6 -0.000000765 -0.000000220 -0.000000024 16 6 -0.000001055 -0.000000334 0.000000261 17 6 -0.000001294 -0.000000450 0.000000457 18 6 -0.000001312 -0.000000472 0.000000255 19 6 -0.000000996 -0.000000215 0.000000048 20 6 -0.000000848 -0.000000317 -0.000000080 21 6 -0.000000135 -0.000000058 -0.000000054 22 6 0.000000224 0.000000127 -0.000000059 23 6 0.000000640 0.000000222 0.000000331 24 6 0.000000774 0.000000277 0.000000168 25 6 0.000001192 0.000000346 0.000000300 26 6 0.000001474 0.000000487 0.000000420 27 6 0.000001840 0.000000570 0.000000446 28 6 0.000001877 0.000000639 0.000000382 29 6 0.000001573 0.000000517 0.000000238 30 6 0.000001214 0.000000424 0.000000212 31 6 0.000002263 0.000000732 0.000000436 32 1 -0.000001812 -0.000000591 -0.000000930 33 1 -0.000000967 -0.000000308 -0.000000525 34 1 -0.000001043 -0.000000336 0.000000391 35 1 -0.000001477 -0.000000459 0.000000462 36 1 -0.000000085 -0.000000050 -0.000000250 37 1 0.000000848 0.000000290 0.000000432 38 1 0.000001438 0.000000465 0.000000469 39 1 0.000002054 0.000000668 0.000000582 40 1 0.000001633 0.000000529 0.000000187 41 1 0.000000998 0.000000324 0.000000088 42 1 -0.000000546 -0.000000193 -0.000000793 43 1 -0.000000403 -0.000000135 -0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002538 RMS 0.000000794 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 0.000000026 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= -6.37D-12 DEPred=-7.75D-12 R= 8.22D-01 Trust test= 8.22D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.43643103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365015D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 -0.00000 0.00000 0.00000 0.00000 2.64866 R43 2.70164 -0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00001 -0.00001 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00001 -0.00001 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 -0.00000 0.00000 -0.00000 -0.00000 3.10572 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 -0.00000 0.00000 -0.00000 -0.00000 -1.31345 D24 2.85453 -0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 -0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00001 0.00001 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00001 -0.00001 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00001 -0.00001 2.00500 D42 -1.08076 0.00000 0.00000 -0.00001 -0.00001 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00001 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0.00008 0.00008 0.05914 D82 -3.08173 0.00000 0.00000 0.00008 0.00008 -3.08165 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00001 0.00001 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.340041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200611 5.357083 7.722676 2 9 0 -0.350309 7.417695 1.470721 3 9 0 2.953037 10.149580 4.813957 4 8 0 2.730491 5.925539 5.047782 5 1 0 1.785839 5.732441 4.980414 6 7 0 5.157762 6.088605 1.631140 7 7 0 4.905921 8.150326 2.525114 8 7 0 4.746077 7.199302 3.470557 9 7 0 1.883068 7.727621 8.746274 10 7 0 -0.105844 9.147183 15.942173 11 6 0 5.151235 7.434018 1.443944 12 6 0 4.894552 5.980217 2.920189 13 6 0 4.414725 7.548943 4.827998 14 6 0 2.915041 7.316999 5.135230 15 6 0 2.014597 8.094485 4.123509 16 6 0 1.193862 7.391068 3.236673 17 6 0 0.433616 8.105376 2.323365 18 6 0 0.416655 9.500937 2.307391 19 6 0 1.256372 10.198363 3.160826 20 6 0 2.045566 9.486278 4.024501 21 6 0 2.563415 7.842091 6.471007 22 6 0 2.206530 7.121619 7.593469 23 6 0 1.769008 5.504593 9.340599 24 6 0 1.643022 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068317 26 6 0 1.069503 6.427819 12.128658 27 6 0 0.715437 6.893327 13.384793 28 6 0 0.558108 8.269102 13.595897 29 6 0 0.758831 9.171600 12.542461 30 6 0 1.112144 8.695742 11.291209 31 6 0 0.191997 8.753353 14.890250 32 1 0 5.338817 7.900867 0.486281 33 1 0 4.803939 5.067553 3.491077 34 1 0 1.168695 6.308322 3.199099 35 1 0 -0.299732 9.996188 1.651376 36 1 0 2.577569 8.920125 6.596195 37 1 0 1.618256 4.621560 9.947179 38 1 0 1.190799 5.359532 11.987109 39 1 0 0.561534 6.197751 14.202247 40 1 0 0.636645 10.236127 12.709710 41 1 0 1.268803 9.385402 10.469534 42 1 0 4.668676 8.597127 4.970104 43 1 0 4.999605 6.931999 5.514452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059764 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785493 4.951084 4.236357 0.000000 5 H 2.798738 4.440851 4.571780 0.966537 0.000000 6 N 6.810777 5.668427 5.610940 4.194243 4.765957 7 N 6.491191 5.410771 3.612419 4.005749 4.648610 8 N 5.287124 5.479068 3.704572 2.858792 3.632403 9 N 2.601546 7.616936 4.740658 4.200532 4.262852 10 N 9.340489 14.576482 11.584418 11.709464 11.636112 11 C 7.241707 5.501634 4.854209 4.595993 5.169901 12 C 5.541615 5.628133 4.973874 3.035259 3.737648 13 C 4.252729 5.830445 2.983294 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525702 3.617749 2.362372 2.463963 2.523067 16 C 5.027411 2.346010 3.632067 2.790899 2.478328 17 C 6.310939 1.347013 4.090148 4.177293 3.810411 18 C 7.048357 2.372372 3.624479 5.064292 4.818846 19 C 6.718635 3.629048 2.369366 4.898025 4.851360 20 C 5.545339 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802824 2.867425 2.393043 2.697613 22 C 1.769270 6.641772 4.177500 2.861060 2.989123 23 C 1.680986 8.371765 6.593050 4.419267 4.366167 24 C 2.560208 8.510957 6.059646 4.890890 4.877313 25 C 3.989390 9.733977 7.067453 6.350242 6.312808 26 C 4.673175 10.797562 8.420454 7.290403 7.217623 27 C 6.051889 11.973133 9.437652 8.631502 8.551434 28 C 6.758136 12.188930 9.294856 9.125887 9.064686 29 C 6.313446 11.264538 8.093254 8.402058 8.370611 30 C 5.006579 10.010702 6.888927 7.019505 7.004367 31 C 8.181889 13.496735 10.540611 10.550577 10.481942 32 H 8.287617 5.793853 5.429313 5.613606 6.125598 33 H 4.976703 6.014257 5.568020 2.731053 3.430616 34 H 4.736292 2.554481 4.532869 2.450176 1.971190 35 H 8.039508 2.585308 4.539378 6.106390 5.797554 36 H 3.755838 6.090998 2.197478 3.374687 3.660452 37 H 2.414238 9.140238 7.660980 5.190522 5.092239 38 H 4.382364 10.826148 8.803644 7.130587 7.041798 39 H 6.736330 12.822304 10.463089 9.411839 9.314379 40 H 7.149935 11.628951 8.228978 9.037173 9.019194 41 H 4.963955 9.352648 5.950307 6.595648 6.613765 42 H 4.915881 6.231128 2.319031 3.301511 4.064145 43 H 3.897561 6.723782 3.877107 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002195 6.929585 6.025706 0.000000 10 N 15.552046 14.357193 13.523187 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005695 15.516780 12 C 1.320104 2.205808 1.345778 6.787174 14.304045 13 C 3.592297 2.430270 1.440379 4.668415 12.104329 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484969 3.304200 2.947657 4.639165 12.053434 16 C 4.470643 3.855148 3.565067 5.562731 12.891970 17 C 5.183059 4.477079 4.553498 6.595254 13.669247 18 C 5.880427 4.693086 5.039283 6.837707 13.649375 19 C 5.869488 4.232941 4.611761 6.139588 12.896645 20 C 5.192121 3.494933 3.581881 5.041272 12.115051 21 C 5.764517 4.599175 3.765619 2.377565 9.926288 22 C 6.732477 5.833795 4.842905 1.341949 8.896676 23 C 8.441593 7.955562 6.796497 2.303928 7.769447 24 C 8.857439 8.011271 6.991063 1.335947 6.853957 25 C 10.280547 9.321494 8.355850 2.435663 5.383671 26 C 11.270617 10.483949 9.437960 3.713744 4.829004 27 C 12.590878 11.707811 10.706623 4.855437 3.506360 28 C 13.002569 11.894529 11.009363 5.056437 2.591693 29 C 12.161924 10.889839 10.103838 4.214264 3.508034 30 C 10.792642 9.567373 8.752565 2.829889 4.828951 31 C 14.407072 13.246936 12.392099 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955429 16.434179 33 H 2.151071 3.232179 2.132633 6.574538 13.992110 34 H 4.291786 4.220674 3.696646 5.770260 13.117527 35 H 6.712216 5.591909 6.049146 7.761997 14.317307 36 H 6.271098 4.752632 4.175317 2.554846 9.726231 37 H 9.156245 8.851439 7.640330 3.340646 7.706734 38 H 11.113705 10.541348 9.410442 4.073094 5.627621 39 H 13.385438 12.611173 11.562122 5.818470 3.488823 40 H 12.664010 11.238473 10.558015 4.853349 3.490832 41 H 10.203435 8.824276 8.115180 2.468842 5.647671 42 H 4.204827 2.496776 2.051474 4.772328 11.978519 43 H 3.976989 3.229433 2.076833 4.559659 11.819899 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177892 3.769914 2.560183 1.561687 0.000000 16 C 4.344712 3.973131 3.595997 2.563681 1.398169 17 C 4.845621 4.977194 4.736247 3.832179 2.395859 18 C 5.237742 5.729097 5.113541 4.359839 2.798180 19 C 5.075357 5.575573 4.446806 3.866744 2.434741 20 C 4.529485 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637789 2.492541 1.477722 2.423975 22 C 6.825360 5.510699 3.564625 2.565755 3.608868 23 C 8.804505 7.156599 5.616293 4.720523 5.829741 24 C 9.012886 7.592352 5.670551 4.786020 5.750363 25 C 10.377921 9.017937 6.991390 6.156783 7.027256 26 C 11.481990 9.981345 8.108456 7.287296 8.231245 27 C 12.749610 11.305163 9.345229 8.548278 9.428785 28 C 13.017839 11.747956 9.605632 8.834281 9.585301 29 C 12.061903 10.948846 8.689736 7.934473 8.579970 30 C 10.717967 9.578865 7.348147 6.561055 7.249266 31 C 14.392284 13.156241 10.978659 10.229297 10.939776 32 H 1.081783 3.132121 4.452899 5.275255 4.931263 33 H 3.148258 1.080315 2.845372 3.366182 4.164459 34 H 4.495374 3.750661 3.837859 2.795668 2.181848 35 H 6.026673 6.687189 6.189187 5.445186 3.883816 36 H 5.947938 5.246379 2.895134 2.195067 2.666982 37 H 9.627921 7.871381 6.526547 5.665853 6.792159 38 H 11.451938 9.813871 8.151078 7.331639 8.366291 39 H 13.614992 12.087481 10.224937 9.434114 10.358087 40 H 12.455955 11.492487 9.144191 8.431201 8.955905 41 H 10.017108 9.040683 6.715380 5.953418 6.518796 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541188 4.669936 4.969512 4.268217 2.992810 22 C 4.481045 5.646680 6.066912 5.478820 4.284279 23 C 6.414631 7.601902 8.201563 7.777137 6.647646 24 C 6.526764 7.604467 7.972089 7.378936 6.293465 25 C 7.832333 8.819858 9.068361 8.414749 7.409763 26 C 8.944871 9.968065 10.311525 9.730053 8.716893 27 C 10.171577 11.131203 11.384101 10.758503 9.803454 28 C 10.415788 11.274408 11.356399 10.634864 9.762462 29 C 9.484579 10.279715 10.246083 9.450760 8.620345 30 C 8.159926 9.012833 9.046603 8.269329 7.368939 31 C 11.775628 12.585900 12.607050 11.865932 11.047054 32 H 5.000520 5.241918 5.486742 5.394259 5.087046 33 H 4.300709 5.449004 6.348564 6.246560 5.236248 34 H 1.083690 2.129942 3.399044 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837431 3.896308 2.686479 37 H 7.271944 8.465393 9.144316 8.791261 7.676339 38 H 8.983166 10.074767 10.556869 10.065876 9.009095 39 H 11.048423 12.031760 12.345835 11.764382 10.798299 40 H 9.906729 10.604597 10.430587 9.569047 8.830639 41 H 7.503150 8.288309 8.207319 7.353793 6.492456 42 H 4.066164 5.018245 5.097705 4.181060 2.926681 43 H 4.459002 5.692812 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726746 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471992 5.548944 4.971853 3.755161 2.420694 30 C 5.105806 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621181 5.691925 4.221625 32 H 6.597216 7.805804 9.842999 10.006233 11.351950 33 H 4.647364 5.272128 6.604446 7.213960 8.658953 34 H 3.873380 4.587923 6.222892 6.566134 7.934761 35 H 6.005546 7.060662 9.142114 8.880179 9.914699 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943584 38 H 6.202786 4.841563 2.712818 2.746666 2.167436 39 H 8.153738 6.872808 5.057082 4.651609 3.403793 40 H 6.954514 6.191981 5.917818 4.623419 3.405013 41 H 4.477281 3.778332 4.072515 2.667565 2.149516 42 H 2.693494 3.888615 6.088766 5.900604 7.096774 43 H 2.770972 3.487052 5.207077 5.385764 6.700952 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487669 13.739084 13.958969 12.959264 11.629405 33 H 9.508109 10.859784 11.418598 10.730035 9.361365 34 H 8.930910 10.212544 10.597683 9.780837 8.437133 35 H 11.152645 12.179138 12.099185 10.973433 9.829086 36 H 6.252519 7.325334 7.314224 6.223273 4.923512 37 H 2.884884 4.218199 5.267032 5.308198 4.319898 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300894 9.451880 9.560788 8.541516 7.253620 43 H 7.710228 8.960908 9.317966 8.508401 7.182900 31 32 33 34 35 31 C 0.000000 32 H 15.319623 0.000000 33 H 12.837300 4.164441 0.000000 34 H 11.983954 5.223552 3.852240 0.000000 35 H 13.306172 6.127075 7.329624 4.260525 0.000000 36 H 8.631924 6.781919 5.425937 4.510732 5.821341 37 H 6.598476 10.681995 7.213094 6.970212 10.069043 38 H 4.576446 12.487333 9.237022 8.839107 11.425744 39 H 2.672267 14.623637 11.576031 11.020442 13.141319 40 H 2.674152 13.303236 11.360620 10.303517 11.100500 41 H 4.593662 10.882748 8.935315 7.895421 8.977375 42 H 10.884593 4.586778 3.829322 4.541470 6.136481 43 H 10.692802 5.131888 2.758349 4.519480 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607791 2.211027 0.000000 39 H 8.326328 4.659039 2.450596 0.000000 40 H 6.547832 6.333917 4.960889 4.306018 0.000000 41 H 4.114864 4.805118 4.303109 4.959284 2.478255 42 H 2.668563 7.062681 8.474433 10.385475 8.879476 43 H 3.314976 6.034958 7.673001 9.783321 9.040156 41 42 43 41 H 0.000000 42 H 6.513389 0.000000 43 H 6.670150 1.782829 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): 0.3167425 0.0585090 0.0553884 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 2805.6455434227 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000074 0.000043 -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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2901 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3397 2694. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 6 cycles NFock= 6 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 0.000000196 0.000000056 0.000000178 2 9 -0.000001515 -0.000000479 0.000000720 3 9 -0.000000637 -0.000000233 -0.000000461 4 8 -0.000000503 -0.000000170 -0.000000025 5 1 -0.000000561 -0.000000172 0.000000280 6 7 -0.000001286 -0.000000518 -0.000000687 7 7 -0.000001444 -0.000000371 -0.000000854 8 7 -0.000000697 -0.000000322 -0.000000688 9 7 0.000000508 0.000000172 0.000000063 10 7 0.000002559 0.000000824 0.000000481 11 6 -0.000001538 -0.000000530 -0.000000746 12 6 -0.000001467 -0.000000355 -0.000000707 13 6 -0.000000588 -0.000000187 -0.000000635 14 6 -0.000000461 -0.000000173 -0.000000191 15 6 -0.000000797 -0.000000269 0.000000016 16 6 -0.000001015 -0.000000319 0.000000314 17 6 -0.000001293 -0.000000394 0.000000420 18 6 -0.000001289 -0.000000406 0.000000362 19 6 -0.000001076 -0.000000371 0.000000014 20 6 -0.000000700 -0.000000222 -0.000000178 21 6 -0.000000113 -0.000000020 -0.000000207 22 6 0.000000158 0.000000021 0.000000117 23 6 0.000000720 0.000000253 0.000000268 24 6 0.000000813 0.000000250 0.000000259 25 6 0.000001142 0.000000401 0.000000240 26 6 0.000001469 0.000000484 0.000000368 27 6 0.000001813 0.000000566 0.000000482 28 6 0.000001899 0.000000586 0.000000361 29 6 0.000001608 0.000000548 0.000000227 30 6 0.000001255 0.000000352 0.000000173 31 6 0.000002206 0.000000763 0.000000544 32 1 -0.000001796 -0.000000599 -0.000000916 33 1 -0.000000974 -0.000000326 -0.000000504 34 1 -0.000001054 -0.000000337 0.000000405 35 1 -0.000001470 -0.000000472 0.000000477 36 1 -0.000000083 -0.000000016 -0.000000225 37 1 0.000000844 0.000000276 0.000000399 38 1 0.000001400 0.000000478 0.000000496 39 1 0.000002041 0.000000668 0.000000587 40 1 0.000001641 0.000000539 0.000000195 41 1 0.000001011 0.000000331 0.000000092 42 1 -0.000000537 -0.000000174 -0.000000803 43 1 -0.000000389 -0.000000134 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002559 RMS 0.000000794 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 0.000000028 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= 3.68D-11 DEPred=-1.34D-11 R=-2.75D+00 Trust test=-2.75D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.30798904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365007D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 -0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 -0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 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2.01295 0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 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-3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04185 0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00000 0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17957 D44 1.01785 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10033 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0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08283 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09275 -0.00000 0.00000 -0.00005 -0.00005 -3.09279 D80 0.04965 -0.00000 0.00000 -0.00005 -0.00005 0.04960 D81 0.05914 -0.00000 0.00000 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0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.770035D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200632 5.357082 7.722679 2 9 0 -0.350328 7.417673 1.470750 3 9 0 2.953034 10.149579 4.813953 4 8 0 2.730515 5.925538 5.047785 5 1 0 1.785864 5.732433 4.980418 6 7 0 5.157763 6.088617 1.631130 7 7 0 4.905915 8.150337 2.525103 8 7 0 4.746081 7.199313 3.470547 9 7 0 1.883078 7.727619 8.746274 10 7 0 -0.105865 9.147190 15.942162 11 6 0 5.151229 7.434029 1.443933 12 6 0 4.894558 5.980228 2.920180 13 6 0 4.414735 7.548954 4.827991 14 6 0 2.915055 7.316999 5.135231 15 6 0 2.014598 8.094479 4.123516 16 6 0 1.193859 7.391056 3.236689 17 6 0 0.433601 8.105358 2.323386 18 6 0 0.416632 9.500920 2.307411 19 6 0 1.256353 10.198351 3.160837 20 6 0 2.045559 9.486272 4.024506 21 6 0 2.563430 7.842090 6.471009 22 6 0 2.206546 7.121618 7.593470 23 6 0 1.769023 5.504592 9.340600 24 6 0 1.643031 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069446 6.427817 12.128643 27 6 0 0.715374 6.893326 13.384776 28 6 0 0.558098 8.269106 13.595890 29 6 0 0.758879 9.171606 12.542467 30 6 0 1.112197 8.695746 11.291217 31 6 0 0.191981 8.753359 14.890242 32 1 0 5.338805 7.900879 0.486268 33 1 0 4.803951 5.067564 3.491069 34 1 0 1.168696 6.308310 3.199116 35 1 0 -0.299765 9.996165 1.651403 36 1 0 2.577581 8.920124 6.596197 37 1 0 1.618275 4.621558 9.947180 38 1 0 1.190698 5.359526 11.987085 39 1 0 0.561427 6.197749 14.202219 40 1 0 0.636733 10.236137 12.709724 41 1 0 1.268899 9.385408 10.469552 42 1 0 4.668679 8.597140 4.970093 43 1 0 4.999623 6.932016 5.514442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059748 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798734 4.440847 4.571781 0.966537 0.000000 6 N 6.810781 5.668437 5.610937 4.194242 4.765953 7 N 6.491196 5.410780 3.612415 4.005748 4.648607 8 N 5.287130 5.479074 3.704568 2.858791 3.632400 9 N 2.601545 7.616918 4.740659 4.200532 4.262850 10 N 9.340490 14.576446 11.584416 11.709464 11.636109 11 C 7.241711 5.501646 4.854205 4.595993 5.169898 12 C 5.541619 5.628136 4.973870 3.035255 3.737641 13 C 4.252737 5.830448 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525696 3.617749 2.362372 2.463963 2.523066 16 C 5.027400 2.346010 3.632066 2.790900 2.478325 17 C 6.310926 1.347013 4.090148 4.177293 3.810408 18 C 7.048345 2.372372 3.624479 5.064292 4.818844 19 C 6.718627 3.629048 2.369366 4.898026 4.851359 20 C 5.545335 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802819 2.867426 2.393043 2.697614 22 C 1.769270 6.641759 4.177501 2.861060 2.989122 23 C 1.680987 8.371743 6.593052 4.419268 4.366163 24 C 2.560208 8.510933 6.059648 4.890891 4.877310 25 C 3.989390 9.733949 7.067454 6.350242 6.312805 26 C 4.673176 10.797512 8.420458 7.290404 7.217612 27 C 6.051891 11.973082 9.437654 8.631502 8.551424 28 C 6.758137 12.188897 9.294855 9.125887 9.064683 29 C 6.313447 11.264526 8.093249 8.402058 8.370615 30 C 5.006579 10.010696 6.888923 7.019505 7.004372 31 C 8.181891 13.496700 10.540609 10.550577 10.481939 32 H 8.287621 5.793869 5.429310 5.613607 6.125596 33 H 4.976707 6.014257 5.568015 2.731047 3.430607 34 H 4.736280 2.554480 4.532870 2.450177 1.971184 35 H 8.039494 2.585308 4.539378 6.106391 5.797551 36 H 3.755838 6.090995 2.197480 3.374687 3.660455 37 H 2.414237 9.140215 7.660980 5.190521 5.092234 38 H 4.382367 10.826082 8.803651 7.130589 7.041780 39 H 6.736331 12.822240 10.463092 9.411839 9.314364 40 H 7.149936 11.628954 8.228970 9.037173 9.019202 41 H 4.963955 9.352664 5.950300 6.595648 6.613778 42 H 4.915889 6.231129 2.319027 3.301511 4.064145 43 H 3.897574 6.723785 3.877103 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929589 6.025710 0.000000 10 N 15.552052 14.357198 13.523194 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516785 12 C 1.320105 2.205808 1.345778 6.787176 14.304052 13 C 3.592297 2.430270 1.440379 4.668421 12.104337 14 C 4.337902 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304202 2.947658 4.639157 12.053421 16 C 4.470649 3.855155 3.565071 5.562718 12.891949 17 C 5.183067 4.477087 4.553502 6.595238 13.669217 18 C 5.880433 4.693093 5.039286 6.837691 13.649343 19 C 5.869491 4.232944 4.611762 6.139577 12.896621 20 C 5.192121 3.494934 3.581880 5.041266 12.115038 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732480 5.833799 4.842909 1.341949 8.896676 23 C 8.441599 7.955568 6.796505 2.303928 7.769450 24 C 8.857445 8.011277 6.991071 1.335947 6.853958 25 C 10.280553 9.321500 8.355857 2.435663 5.383672 26 C 11.270633 10.483966 9.437980 3.713745 4.829004 27 C 12.590893 11.707826 10.706640 4.855438 3.506360 28 C 13.002575 11.894534 11.009370 5.056437 2.591693 29 C 12.161920 10.889834 10.103833 4.214262 3.508034 30 C 10.792637 9.567367 8.752559 2.829887 4.828951 31 C 14.407078 13.246941 12.392106 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574540 13.992118 34 H 4.291795 4.220682 3.696653 5.770247 13.117506 35 H 6.712225 5.591916 6.049151 7.761978 14.317267 36 H 6.271097 4.752632 4.175316 2.554845 9.726228 37 H 9.156251 8.851445 7.640337 3.340646 7.706739 38 H 11.113730 10.541374 9.410472 4.073096 5.627620 39 H 13.385459 12.611194 11.562147 5.818471 3.488823 40 H 12.664000 11.238460 10.558003 4.853346 3.490832 41 H 10.203421 8.824259 8.115162 2.468838 5.647671 42 H 4.204826 2.496775 2.051474 4.772336 11.978528 43 H 3.976989 3.229433 2.076833 4.559669 11.819914 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344720 3.973133 3.595999 2.563682 1.398169 17 C 4.845631 4.977196 4.736249 3.832180 2.395859 18 C 5.237751 5.729099 5.113542 4.359839 2.798179 19 C 5.075361 5.575573 4.446805 3.866745 2.434741 20 C 4.529486 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637787 2.492542 1.477722 2.423972 22 C 6.825363 5.510701 3.564631 2.565755 3.608862 23 C 8.804511 7.156605 5.616302 4.720523 5.829734 24 C 9.012892 7.592358 5.670560 4.786020 5.750354 25 C 10.377927 9.017943 6.991399 6.156783 7.027246 26 C 11.482005 9.981363 8.108478 7.287299 8.231229 27 C 12.749624 11.305180 9.345249 8.548280 9.428769 28 C 13.017844 11.747963 9.605640 8.834280 9.585289 29 C 12.061898 10.948843 8.689732 7.934470 8.579964 30 C 10.717962 9.578860 7.348141 6.561052 7.249261 31 C 14.392289 13.156248 10.978667 10.229296 10.939764 32 H 1.081783 3.132121 4.452899 5.275257 4.931267 33 H 3.148258 1.080315 2.845372 3.366178 4.164456 34 H 4.495384 3.750665 3.837863 2.795669 2.181849 35 H 6.026684 6.687192 6.189188 5.445186 3.883816 36 H 5.947938 5.246377 2.895133 2.195067 2.666981 37 H 9.627926 7.871387 6.526556 5.665853 6.792151 38 H 11.451962 9.813900 8.151113 7.331645 8.366272 39 H 13.615012 12.087504 10.224964 9.434117 10.358067 40 H 12.455944 11.492476 9.144177 8.431196 8.955902 41 H 10.017093 9.040667 6.715360 5.953413 6.518799 42 H 3.744260 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541184 4.669931 4.969507 4.268214 2.992808 22 C 4.481035 5.646669 6.066901 5.478813 4.284275 23 C 6.414616 7.601884 8.201546 7.777125 6.647639 24 C 6.526748 7.604447 7.972070 7.378922 6.293458 25 C 7.832315 8.819835 9.068337 8.414732 7.409754 26 C 8.944840 9.968024 10.311485 9.730026 8.716879 27 C 10.171546 11.131162 11.384059 10.758474 9.803439 28 C 10.415768 11.274381 11.356370 10.634843 9.762450 29 C 9.484571 10.279704 10.246070 9.450750 8.620338 30 C 8.159921 9.012826 9.046595 8.269322 7.368934 31 C 11.775607 12.585871 12.607019 11.865910 11.047042 32 H 5.000530 5.241931 5.486754 5.394266 5.087048 33 H 4.300708 5.449004 6.348563 6.246557 5.236244 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849475 4.837428 3.896306 2.686478 37 H 7.271928 8.465374 9.144298 8.791249 7.676333 38 H 8.983127 10.074715 10.556818 10.065843 9.009079 39 H 11.048385 12.031708 12.345783 11.764347 10.798282 40 H 9.906728 10.604598 10.430585 9.569044 8.830635 41 H 7.503158 8.288321 8.207329 7.353798 6.492457 42 H 4.066165 5.018246 5.097705 4.181058 2.926678 43 H 4.459004 5.692814 6.155333 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726748 3.019095 2.506616 1.400876 27 C 7.219116 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548942 4.971855 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805807 9.843004 10.006238 11.351955 33 H 4.647361 5.272129 6.604453 7.213965 8.658959 34 H 3.873376 4.587914 6.222876 6.566118 7.934742 35 H 6.005541 7.060650 9.142093 8.880156 9.914671 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202791 4.841567 2.712819 2.746667 2.167436 39 H 8.153741 6.872810 5.057084 4.651610 3.403793 40 H 6.954509 6.191978 5.917820 4.623419 3.405013 41 H 4.477275 3.778329 4.072516 2.667565 2.149516 42 H 2.693496 3.888622 6.088776 5.900615 7.096785 43 H 2.770973 3.487061 5.207092 5.385778 6.700967 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487683 13.739096 13.958973 12.959259 11.629400 33 H 9.508127 10.859802 11.418605 10.730032 9.361360 34 H 8.930878 10.212513 10.597663 9.780830 8.437128 35 H 11.152596 12.179087 12.099150 10.973418 9.829076 36 H 6.252521 7.325335 7.314222 6.223267 4.923506 37 H 2.884886 4.218202 5.267036 5.308203 4.319903 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300920 9.451904 9.560798 8.541511 7.253613 43 H 7.710264 8.960940 9.317981 8.508397 7.182894 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837308 4.164441 0.000000 34 H 11.983933 5.223564 3.852241 0.000000 35 H 13.306134 6.127090 7.329624 4.260524 0.000000 36 H 8.631922 6.781920 5.425934 4.510730 5.821337 37 H 6.598482 10.682000 7.213100 6.970195 10.069021 38 H 4.576446 12.487356 9.237052 8.839066 11.425683 39 H 2.672267 14.623656 11.576056 11.020403 13.141256 40 H 2.674152 13.303224 11.360609 10.303517 11.100498 41 H 4.593663 10.882734 8.935300 7.895429 8.977387 42 H 10.884603 4.586778 3.829323 4.541473 6.136481 43 H 10.692817 5.131887 2.758352 4.519485 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607797 2.211026 0.000000 39 H 8.326331 4.659042 2.450596 0.000000 40 H 6.547824 6.333923 4.960889 4.306018 0.000000 41 H 4.114853 4.805123 4.303109 4.959284 2.478255 42 H 2.668562 7.062692 8.474473 10.385507 8.879459 43 H 3.314975 6.034973 7.673054 9.783364 9.040139 41 42 43 41 H 0.000000 42 H 6.513365 0.000000 43 H 6.670124 1.782829 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): 0.3167419 0.0585090 0.0553885 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 2805.6458113852 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3047. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2901 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1937 13. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 3 cycles NFock= 3 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 0.000000239 0.000000095 0.000000184 2 9 -0.000001541 -0.000000491 0.000000724 3 9 -0.000000567 -0.000000185 -0.000000467 4 8 -0.000000557 -0.000000184 0.000000003 5 1 -0.000000535 -0.000000175 0.000000271 6 7 -0.000001634 -0.000000444 -0.000000704 7 7 -0.000001081 -0.000000401 -0.000000820 8 7 -0.000001160 -0.000000348 -0.000000640 9 7 0.000000546 0.000000186 -0.000000006 10 7 0.000002528 0.000000846 0.000000548 11 6 -0.000001529 -0.000000538 -0.000000906 12 6 -0.000000890 -0.000000387 -0.000000609 13 6 -0.000000587 -0.000000200 -0.000000612 14 6 -0.000000539 -0.000000143 -0.000000136 15 6 -0.000000772 -0.000000215 -0.000000032 16 6 -0.000001048 -0.000000343 0.000000276 17 6 -0.000001290 -0.000000410 0.000000444 18 6 -0.000001278 -0.000000414 0.000000292 19 6 -0.000001020 -0.000000348 0.000000029 20 6 -0.000000861 -0.000000264 -0.000000104 21 6 -0.000000129 -0.000000058 -0.000000068 22 6 0.000000223 0.000000119 -0.000000049 23 6 0.000000644 0.000000176 0.000000326 24 6 0.000000764 0.000000253 0.000000194 25 6 0.000001191 0.000000371 0.000000303 26 6 0.000001456 0.000000456 0.000000509 27 6 0.000001811 0.000000762 0.000000506 28 6 0.000001852 0.000000669 0.000000482 29 6 0.000001541 0.000000404 0.000000389 30 6 0.000001200 0.000000496 0.000000248 31 6 0.000002350 0.000000614 0.000000125 32 1 -0.000001813 -0.000000590 -0.000000917 33 1 -0.000000967 -0.000000310 -0.000000516 34 1 -0.000001043 -0.000000335 0.000000391 35 1 -0.000001469 -0.000000469 0.000000470 36 1 -0.000000086 -0.000000058 -0.000000250 37 1 0.000000843 0.000000255 0.000000459 38 1 0.000001449 0.000000438 0.000000455 39 1 0.000002072 0.000000671 0.000000543 40 1 0.000001635 0.000000503 0.000000158 41 1 0.000000996 0.000000324 0.000000066 42 1 -0.000000544 -0.000000192 -0.000000794 43 1 -0.000000399 -0.000000136 -0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002528 RMS 0.000000795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000040 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= -1.32D-11 DEPred=-5.77D-12 R= 2.29D+00 Trust test= 2.29D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.47471760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30621 0.69379 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 0.00000 3.34344 R2 3.17660 0.00000 -0.00000 0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 -0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 -0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 -0.00000 0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 0.00000 2.53592 R14 2.52457 0.00000 -0.00000 0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 0.00000 -0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 -0.00000 0.00000 -0.00000 2.06484 R21 2.95116 0.00000 -0.00000 0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 -0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63760 0.00000 -0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 -0.00000 0.00000 2.61840 R29 2.06044 0.00000 -0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 -0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.322435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200618 5.357083 7.722676 2 9 0 -0.350315 7.417689 1.470729 3 9 0 2.953036 10.149580 4.813956 4 8 0 2.730499 5.925539 5.047783 5 1 0 1.785847 5.732439 4.980415 6 7 0 5.157762 6.088607 1.631137 7 7 0 4.905919 8.150329 2.525110 8 7 0 4.746078 7.199305 3.470554 9 7 0 1.883072 7.727621 8.746274 10 7 0 -0.105851 9.147185 15.942169 11 6 0 5.151234 7.434020 1.443941 12 6 0 4.894553 5.980220 2.920187 13 6 0 4.414728 7.548947 4.827996 14 6 0 2.915046 7.316999 5.135230 15 6 0 2.014597 8.094484 4.123511 16 6 0 1.193862 7.391065 3.236678 17 6 0 0.433611 8.105371 2.323371 18 6 0 0.416648 9.500932 2.307397 19 6 0 1.256366 10.198360 3.160830 20 6 0 2.045564 9.486277 4.024503 21 6 0 2.563420 7.842091 6.471008 22 6 0 2.206535 7.121619 7.593469 23 6 0 1.769013 5.504593 9.340599 24 6 0 1.643025 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068316 26 6 0 1.069486 6.427818 12.128653 27 6 0 0.715418 6.893327 13.384788 28 6 0 0.558105 8.269103 13.595895 29 6 0 0.758845 9.171602 12.542463 30 6 0 1.112160 8.695743 11.291211 31 6 0 0.191992 8.753355 14.890248 32 1 0 5.338815 7.900869 0.486277 33 1 0 4.803940 5.067556 3.491076 34 1 0 1.168696 6.308319 3.199104 35 1 0 -0.299742 9.996181 1.651385 36 1 0 2.577573 8.920125 6.596196 37 1 0 1.618263 4.621559 9.947179 38 1 0 1.190769 5.359530 11.987102 39 1 0 0.561502 6.197750 14.202239 40 1 0 0.636670 10.236130 12.709714 41 1 0 1.268832 9.385403 10.469539 42 1 0 4.668677 8.597132 4.970099 43 1 0 4.999611 6.932005 5.514449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059759 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785493 4.951084 4.236357 0.000000 5 H 2.798736 4.440850 4.571780 0.966537 0.000000 6 N 6.810777 5.668430 5.610940 4.194242 4.765955 7 N 6.491192 5.410774 3.612419 4.005748 4.648609 8 N 5.287126 5.479070 3.704571 2.858791 3.632402 9 N 2.601545 7.616930 4.740658 4.200532 4.262851 10 N 9.340489 14.576471 11.584417 11.709464 11.636111 11 C 7.241708 5.501638 4.854209 4.595993 5.169899 12 C 5.541615 5.628133 4.973873 3.035257 3.737645 13 C 4.252732 5.830445 2.983292 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525700 3.617749 2.362372 2.463963 2.523067 16 C 5.027407 2.346010 3.632066 2.790900 2.478327 17 C 6.310935 1.347013 4.090148 4.177293 3.810411 18 C 7.048353 2.372372 3.624479 5.064292 4.818845 19 C 6.718632 3.629048 2.369366 4.898025 4.851359 20 C 5.545338 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802822 2.867425 2.393043 2.697613 22 C 1.769270 6.641768 4.177500 2.861060 2.989122 23 C 1.680987 8.371758 6.593051 4.419267 4.366166 24 C 2.560208 8.510950 6.059647 4.890890 4.877312 25 C 3.989390 9.733969 7.067453 6.350242 6.312807 26 C 4.673175 10.797547 8.420455 7.290403 7.217620 27 C 6.051890 11.973117 9.437653 8.631502 8.551431 28 C 6.758136 12.188920 9.294856 9.125887 9.064685 29 C 6.313446 11.264534 8.093252 8.402058 8.370612 30 C 5.006579 10.010700 6.888926 7.019505 7.004368 31 C 8.181890 13.496724 10.540610 10.550577 10.481941 32 H 8.287618 5.793859 5.429314 5.613606 6.125598 33 H 4.976702 6.014255 5.568018 2.731049 3.430610 34 H 4.736288 2.554481 4.532870 2.450176 1.971188 35 H 8.039503 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197479 3.374687 3.660453 37 H 2.414237 9.140231 7.660980 5.190521 5.092237 38 H 4.382365 10.826128 8.803646 7.130588 7.041793 39 H 6.736330 12.822285 10.463090 9.411839 9.314374 40 H 7.149935 11.628951 8.228975 9.037173 9.019196 41 H 4.963955 9.352652 5.950305 6.595648 6.613769 42 H 4.915884 6.231127 2.319030 3.301511 4.064145 43 H 3.897565 6.723783 3.877105 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929587 6.025707 0.000000 10 N 15.552047 14.357195 13.523189 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005696 15.516782 12 C 1.320104 2.205808 1.345778 6.787174 14.304046 13 C 3.592297 2.430270 1.440379 4.668417 12.104332 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484970 3.304201 2.947657 4.639163 12.053430 16 C 4.470645 3.855150 3.565068 5.562727 12.891963 17 C 5.183062 4.477082 4.553499 6.595249 13.669238 18 C 5.880430 4.693089 5.039284 6.837702 13.649365 19 C 5.869490 4.232943 4.611761 6.139585 12.896637 20 C 5.192122 3.494934 3.581881 5.041270 12.115047 21 C 5.764517 4.599176 3.765620 2.377565 9.926288 22 C 6.732478 5.833797 4.842906 1.341949 8.896676 23 C 8.441593 7.955563 6.796499 2.303928 7.769448 24 C 8.857440 8.011273 6.991065 1.335947 6.853958 25 C 10.280549 9.321496 8.355852 2.435663 5.383671 26 C 11.270622 10.483955 9.437966 3.713744 4.829004 27 C 12.590882 11.707816 10.706628 4.855437 3.506360 28 C 13.002570 11.894531 11.009365 5.056437 2.591693 29 C 12.161922 10.889838 10.103836 4.214263 3.508034 30 C 10.792640 9.567372 8.752563 2.829888 4.828951 31 C 14.407073 13.246938 12.392101 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955431 16.434181 33 H 2.151071 3.232179 2.132633 6.574537 13.992111 34 H 4.291788 4.220676 3.696648 5.770256 13.117521 35 H 6.712220 5.591912 6.049148 7.761991 14.317294 36 H 6.271098 4.752633 4.175317 2.554846 9.726230 37 H 9.156246 8.851441 7.640332 3.340646 7.706736 38 H 11.113712 10.541356 9.410451 4.073095 5.627621 39 H 13.385444 12.611180 11.562130 5.818470 3.488823 40 H 12.664007 11.238469 10.558011 4.853348 3.490832 41 H 10.203430 8.824271 8.115174 2.468841 5.647671 42 H 4.204827 2.496776 2.051474 4.772331 11.978522 43 H 3.976989 3.229433 2.076833 4.559662 11.819903 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560183 1.561687 0.000000 16 C 4.344715 3.973131 3.595997 2.563681 1.398169 17 C 4.845625 4.977194 4.736248 3.832179 2.395859 18 C 5.237747 5.729097 5.113541 4.359839 2.798179 19 C 5.075360 5.575573 4.446805 3.866744 2.434741 20 C 4.529486 4.650665 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825361 5.510699 3.564627 2.565755 3.608866 23 C 8.804506 7.156599 5.616296 4.720523 5.829739 24 C 9.012888 7.592353 5.670553 4.786020 5.750360 25 C 10.377923 9.017938 6.991393 6.156783 7.027253 26 C 11.481994 9.981350 8.108463 7.287297 8.231240 27 C 12.749614 11.305168 9.345235 8.548279 9.428780 28 C 13.017841 11.747958 9.605635 8.834281 9.585297 29 C 12.061901 10.948845 8.689735 7.934472 8.579968 30 C 10.717966 9.578863 7.348146 6.561054 7.249264 31 C 14.392286 13.156242 10.978661 10.229296 10.939772 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495377 3.750661 3.837860 2.795668 2.181849 35 H 6.026678 6.687189 6.189187 5.445186 3.883816 36 H 5.947939 5.246378 2.895134 2.195067 2.666982 37 H 9.627922 7.871382 6.526549 5.665853 6.792157 38 H 11.451945 9.813879 8.151089 7.331641 8.366285 39 H 13.614998 12.087487 10.224945 9.434115 10.358081 40 H 12.455952 11.492483 9.144186 8.431199 8.955903 41 H 10.017104 9.040677 6.715374 5.953416 6.518797 42 H 3.744260 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809014 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541187 4.669935 4.969511 4.268216 2.992809 22 C 4.481042 5.646677 6.066909 5.478818 4.284278 23 C 6.414626 7.601897 8.201558 7.777134 6.647644 24 C 6.526759 7.604461 7.972083 7.378932 6.293463 25 C 7.832327 8.819851 9.068354 8.414744 7.409760 26 C 8.944861 9.968053 10.311513 9.730045 8.716889 27 C 10.171568 11.131191 11.384088 10.758494 9.803450 28 C 10.415782 11.274400 11.356390 10.634857 9.762458 29 C 9.484576 10.279711 10.246078 9.450757 8.620343 30 C 8.159924 9.012831 9.046600 8.269326 7.368937 31 C 11.775621 12.585891 12.607040 11.865925 11.047050 32 H 5.000524 5.241923 5.486748 5.394264 5.087048 33 H 4.300707 5.449003 6.348563 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837430 3.896307 2.686479 37 H 7.271939 8.465387 9.144311 8.791257 7.676337 38 H 8.983155 10.074752 10.556854 10.065866 9.009090 39 H 11.048412 12.031744 12.345819 11.764371 10.798294 40 H 9.906728 10.604597 10.430585 9.569046 8.830637 41 H 7.503151 8.288312 8.207321 7.353794 6.492456 42 H 4.066164 5.018245 5.097704 4.181058 2.926679 43 H 4.459003 5.692813 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471990 5.548944 4.971853 3.755161 2.420694 30 C 5.105804 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621182 5.691925 4.221625 32 H 6.597217 7.805805 9.843000 10.006235 11.351952 33 H 4.647362 5.272127 6.604446 7.213960 8.658953 34 H 3.873379 4.587920 6.222887 6.566129 7.934755 35 H 6.005544 7.060658 9.142108 8.880172 9.914690 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943585 38 H 6.202788 4.841565 2.712819 2.746667 2.167436 39 H 8.153739 6.872809 5.057083 4.651609 3.403793 40 H 6.954512 6.191980 5.917819 4.623419 3.405013 41 H 4.477279 3.778331 4.072515 2.667565 2.149516 42 H 2.693495 3.888618 6.088769 5.900608 7.096779 43 H 2.770972 3.487055 5.207081 5.385768 6.700956 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487673 13.739088 13.958971 12.959263 11.629404 33 H 9.508113 10.859788 11.418599 10.730033 9.361362 34 H 8.930900 10.212534 10.597677 9.780834 8.437131 35 H 11.152630 12.179122 12.099174 10.973428 9.829082 36 H 6.252520 7.325334 7.314223 6.223271 4.923510 37 H 2.884885 4.218201 5.267034 5.308200 4.319900 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300903 9.451888 9.560792 8.541515 7.253619 43 H 7.710239 8.960918 9.317970 8.508400 7.182898 31 32 33 34 35 31 C 0.000000 32 H 15.319624 0.000000 33 H 12.837301 4.164441 0.000000 34 H 11.983947 5.223556 3.852239 0.000000 35 H 13.306160 6.127082 7.329623 4.260525 0.000000 36 H 8.631923 6.781921 5.425935 4.510731 5.821339 37 H 6.598478 10.681996 7.213094 6.970207 10.069037 38 H 4.576446 12.487340 9.237030 8.839095 11.425726 39 H 2.672267 14.623643 11.576037 11.020430 13.141299 40 H 2.674152 13.303233 11.360615 10.303516 11.100499 41 H 4.593662 10.882744 8.935309 7.895423 8.977378 42 H 10.884597 4.586778 3.829323 4.541471 6.136480 43 H 10.692807 5.131888 2.758351 4.519482 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607793 2.211027 0.000000 39 H 8.326329 4.659041 2.450596 0.000000 40 H 6.547830 6.333919 4.960889 4.306018 0.000000 41 H 4.114860 4.805120 4.303109 4.959284 2.478255 42 H 2.668563 7.062685 8.474446 10.385485 8.879472 43 H 3.314976 6.034962 7.673017 9.783334 9.040151 41 42 43 41 H 0.000000 42 H 6.513383 0.000000 43 H 6.670142 1.782829 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): 0.3167423 0.0585090 0.0553885 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 2805.6456497979 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000032 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2116. 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 3.00D-15 for 1142. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2836 2590. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 4 cycles NFock= 4 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 0.000000212 0.000000082 0.000000247 2 9 -0.000001538 -0.000000493 0.000000718 3 9 -0.000000530 -0.000000149 -0.000000416 4 8 -0.000000531 -0.000000146 0.000000003 5 1 -0.000000562 -0.000000192 0.000000272 6 7 -0.000001494 -0.000000506 -0.000000766 7 7 -0.000001225 -0.000000493 -0.000000776 8 7 -0.000000979 -0.000000269 -0.000000732 9 7 0.000000512 0.000000167 0.000000087 10 7 0.000002548 0.000000822 0.000000478 11 6 -0.000001540 -0.000000466 -0.000000817 12 6 -0.000001120 -0.000000331 -0.000000546 13 6 -0.000000583 -0.000000215 -0.000000660 14 6 -0.000000486 -0.000000114 -0.000000245 15 6 -0.000000788 -0.000000364 0.000000006 16 6 -0.000001007 -0.000000308 0.000000318 17 6 -0.000001270 -0.000000400 0.000000454 18 6 -0.000001310 -0.000000456 0.000000297 19 6 -0.000001093 -0.000000198 -0.000000037 20 6 -0.000000818 -0.000000362 -0.000000127 21 6 -0.000000118 -0.000000048 -0.000000152 22 6 0.000000178 0.000000018 0.000000074 23 6 0.000000685 0.000000221 0.000000250 24 6 0.000000786 0.000000261 0.000000186 25 6 0.000001174 0.000000391 0.000000277 26 6 0.000001461 0.000000482 0.000000402 27 6 0.000001811 0.000000555 0.000000465 28 6 0.000001883 0.000000587 0.000000396 29 6 0.000001607 0.000000547 0.000000214 30 6 0.000001252 0.000000387 0.000000169 31 6 0.000002233 0.000000761 0.000000516 32 1 -0.000001805 -0.000000598 -0.000000931 33 1 -0.000000967 -0.000000336 -0.000000514 34 1 -0.000001050 -0.000000316 0.000000397 35 1 -0.000001462 -0.000000471 0.000000487 36 1 -0.000000085 -0.000000017 -0.000000233 37 1 0.000000849 0.000000294 0.000000417 38 1 0.000001410 0.000000464 0.000000475 39 1 0.000002037 0.000000671 0.000000574 40 1 0.000001647 0.000000547 0.000000197 41 1 0.000001014 0.000000324 0.000000102 42 1 -0.000000543 -0.000000196 -0.000000792 43 1 -0.000000393 -0.000000135 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002548 RMS 0.000000793 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 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= 1.18D-11 DEPred=-1.32D-11 R=-8.94D-01 Trust test=-8.94D-01 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-7.58687412D-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: 0.64004 0.35996 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 -0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 -0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 -0.00000 0.00000 0.00000 2.59568 R5 1.82649 0.00000 -0.00000 0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 -0.00000 0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 -0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 -0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 -0.00000 0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 0.00000 2.52457 R15 2.19595 -0.00000 -0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92587 0.00000 -0.00000 0.00000 -0.00000 2.92587 R19 2.05570 -0.00000 -0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 -0.00000 0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 -0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 0.00000 2.63760 R28 2.61840 0.00000 -0.00000 0.00000 0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 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1.78572 0.00000 -0.00000 0.00000 0.00000 1.78572 A5 1.91617 0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 -0.00000 -0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 -0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 -0.00000 0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 -0.00000 0.00000 -0.00000 2.15148 A11 2.12135 0.00000 -0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 -0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 -0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 -0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 -0.00000 0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 -0.00000 0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 0.00000 1.92255 A19 1.88517 -0.00000 -0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 -0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D98 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.932224D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200623 5.357082 7.722678 2 9 0 -0.350320 7.417683 1.470737 3 9 0 2.953036 10.149579 4.813955 4 8 0 2.730505 5.925538 5.047784 5 1 0 1.785853 5.732436 4.980416 6 7 0 5.157762 6.088612 1.631133 7 7 0 4.905918 8.150333 2.525108 8 7 0 4.746079 7.199308 3.470551 9 7 0 1.883074 7.727620 8.746274 10 7 0 -0.105856 9.147188 15.942167 11 6 0 5.151232 7.434024 1.443937 12 6 0 4.894555 5.980223 2.920183 13 6 0 4.414730 7.548949 4.827994 14 6 0 2.915050 7.316999 5.135231 15 6 0 2.014598 8.094482 4.123513 16 6 0 1.193861 7.391062 3.236682 17 6 0 0.433607 8.105366 2.323377 18 6 0 0.416642 9.500927 2.307403 19 6 0 1.256362 10.198356 3.160833 20 6 0 2.045562 9.486274 4.024504 21 6 0 2.563424 7.842090 6.471008 22 6 0 2.206539 7.121618 7.593470 23 6 0 1.769016 5.504592 9.340600 24 6 0 1.643027 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068316 26 6 0 1.069471 6.427818 12.128649 27 6 0 0.715402 6.893327 13.384784 28 6 0 0.558102 8.269104 13.595893 29 6 0 0.758857 9.171604 12.542464 30 6 0 1.112173 8.695744 11.291213 31 6 0 0.191988 8.753357 14.890245 32 1 0 5.338810 7.900874 0.486274 33 1 0 4.803945 5.067559 3.491072 34 1 0 1.168696 6.308315 3.199109 35 1 0 -0.299750 9.996175 1.651392 36 1 0 2.577576 8.920124 6.596196 37 1 0 1.618266 4.621559 9.947179 38 1 0 1.190743 5.359529 11.987096 39 1 0 0.561474 6.197750 14.202231 40 1 0 0.636693 10.236133 12.709717 41 1 0 1.268856 9.385405 10.469543 42 1 0 4.668678 8.597134 4.970098 43 1 0 4.999616 6.932008 5.514446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059755 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440848 4.571780 0.966537 0.000000 6 N 6.810780 5.668432 5.610938 4.194242 4.765955 7 N 6.491194 5.410776 3.612417 4.005749 4.648609 8 N 5.287128 5.479071 3.704570 2.858792 3.632402 9 N 2.601545 7.616925 4.740658 4.200532 4.262851 10 N 9.340489 14.576461 11.584416 11.709464 11.636110 11 C 7.241710 5.501641 4.854207 4.595993 5.169899 12 C 5.541618 5.628134 4.973872 3.035257 3.737644 13 C 4.252734 5.830446 2.983292 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525699 3.617749 2.362372 2.463963 2.523066 16 C 5.027405 2.346010 3.632066 2.790900 2.478326 17 C 6.310931 1.347013 4.090148 4.177293 3.810409 18 C 7.048350 2.372372 3.624479 5.064292 4.818845 19 C 6.718630 3.629049 2.369366 4.898026 4.851359 20 C 5.545337 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802821 2.867425 2.393043 2.697614 22 C 1.769270 6.641764 4.177500 2.861060 2.989122 23 C 1.680986 8.371752 6.593051 4.419268 4.366165 24 C 2.560208 8.510943 6.059647 4.890891 4.877311 25 C 3.989390 9.733961 7.067453 6.350242 6.312806 26 C 4.673175 10.797533 8.420456 7.290403 7.217617 27 C 6.051890 11.973104 9.437653 8.631502 8.551428 28 C 6.758136 12.188911 9.294855 9.125887 9.064684 29 C 6.313447 11.264531 8.093251 8.402058 8.370613 30 C 5.006579 10.010698 6.888925 7.019505 7.004370 31 C 8.181890 13.496715 10.540609 10.550577 10.481941 32 H 8.287620 5.793862 5.429311 5.613607 6.125597 33 H 4.976705 6.014256 5.568017 2.731050 3.430610 34 H 4.736285 2.554481 4.532870 2.450176 1.971186 35 H 8.039500 2.585308 4.539378 6.106390 5.797552 36 H 3.755838 6.090996 2.197479 3.374687 3.660454 37 H 2.414237 9.140225 7.660980 5.190522 5.092236 38 H 4.382365 10.826110 8.803648 7.130588 7.041788 39 H 6.736331 12.822268 10.463090 9.411839 9.314371 40 H 7.149935 11.628952 8.228973 9.037173 9.019199 41 H 4.963955 9.352656 5.950303 6.595648 6.613772 42 H 4.915886 6.231129 2.319029 3.301511 4.064145 43 H 3.897569 6.723784 3.877105 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002197 6.929587 6.025709 0.000000 10 N 15.552049 14.357195 13.523191 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516783 12 C 1.320105 2.205808 1.345778 6.787175 14.304049 13 C 3.592297 2.430270 1.440379 4.668418 12.104334 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484970 3.304202 2.947657 4.639160 12.053426 16 C 4.470646 3.855152 3.565069 5.562723 12.891958 17 C 5.183063 4.477084 4.553500 6.595245 13.669230 18 C 5.880430 4.693090 5.039285 6.837698 13.649356 19 C 5.869490 4.232943 4.611761 6.139582 12.896631 20 C 5.192121 3.494934 3.581881 5.041268 12.115043 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732479 5.833797 4.842908 1.341949 8.896676 23 C 8.441596 7.955565 6.796501 2.303928 7.769449 24 C 8.857442 8.011275 6.991068 1.335947 6.853958 25 C 10.280551 9.321497 8.355854 2.435663 5.383671 26 C 11.270627 10.483959 9.437971 3.713744 4.829004 27 C 12.590887 11.707820 10.706633 4.855437 3.506360 28 C 13.002572 11.894532 11.009367 5.056437 2.591693 29 C 12.161922 10.889836 10.103835 4.214263 3.508034 30 C 10.792639 9.567370 8.752562 2.829888 4.828951 31 C 14.407075 13.246939 12.392103 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955431 16.434181 33 H 2.151071 3.232179 2.132633 6.574539 13.992115 34 H 4.291791 4.220679 3.696650 5.770252 13.117515 35 H 6.712221 5.591913 6.049149 7.761985 14.317283 36 H 6.271098 4.752632 4.175316 2.554845 9.726229 37 H 9.156249 8.851443 7.640334 3.340646 7.706737 38 H 11.113720 10.541363 9.410459 4.073095 5.627620 39 H 13.385450 12.611185 11.562136 5.818470 3.488823 40 H 12.664005 11.238465 10.558008 4.853347 3.490832 41 H 10.203427 8.824266 8.115170 2.468840 5.647671 42 H 4.204827 2.496776 2.051474 4.772332 11.978524 43 H 3.976989 3.229433 2.076833 4.559665 11.819908 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769913 2.560183 1.561687 0.000000 16 C 4.344717 3.973132 3.595998 2.563681 1.398169 17 C 4.845626 4.977195 4.736248 3.832179 2.395859 18 C 5.237747 5.729098 5.113542 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650664 3.164140 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423973 22 C 6.825361 5.510700 3.564629 2.565755 3.608865 23 C 8.804508 7.156603 5.616298 4.720523 5.829737 24 C 9.012890 7.592356 5.670556 4.786020 5.750357 25 C 10.377924 9.017941 6.991396 6.156783 7.027250 26 C 11.481999 9.981355 8.108469 7.287298 8.231236 27 C 12.749618 11.305173 9.345241 8.548279 9.428776 28 C 13.017842 11.747960 9.605637 8.834281 9.585294 29 C 12.061900 10.948845 8.689734 7.934471 8.579966 30 C 10.717965 9.578862 7.348144 6.561053 7.249263 31 C 14.392287 13.156245 10.978664 10.229296 10.939769 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495380 3.750663 3.837861 2.795668 2.181849 35 H 6.026679 6.687190 6.189188 5.445186 3.883816 36 H 5.947938 5.246377 2.895133 2.195067 2.666982 37 H 9.627924 7.871385 6.526552 5.665853 6.792154 38 H 11.451952 9.813888 8.151098 7.331643 8.366280 39 H 13.615003 12.087494 10.224952 9.434116 10.358075 40 H 12.455949 11.492481 9.144183 8.431198 8.955903 41 H 10.017100 9.040674 6.715369 5.953415 6.518797 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541185 4.669933 4.969509 4.268216 2.992809 22 C 4.481039 5.646674 6.066906 5.478816 4.284277 23 C 6.414622 7.601891 8.201553 7.777130 6.647642 24 C 6.526754 7.604455 7.972077 7.378928 6.293460 25 C 7.832322 8.819844 9.068347 8.414739 7.409757 26 C 8.944853 9.968042 10.311502 9.730037 8.716885 27 C 10.171560 11.131180 11.384077 10.758486 9.803445 28 C 10.415776 11.274392 11.356382 10.634851 9.762455 29 C 9.484574 10.279708 10.246075 9.450753 8.620341 30 C 8.159923 9.012829 9.046598 8.269324 7.368936 31 C 11.775616 12.585883 12.607032 11.865919 11.047047 32 H 5.000526 5.241925 5.486749 5.394263 5.087047 33 H 4.300708 5.449003 6.348563 6.246558 5.236246 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941958 4.849476 4.837429 3.896307 2.686478 37 H 7.271935 8.465382 9.144306 8.791254 7.676335 38 H 8.983144 10.074738 10.556840 10.065857 9.009085 39 H 11.048402 12.031730 12.345805 11.764362 10.798289 40 H 9.906728 10.604597 10.430585 9.569044 8.830636 41 H 7.503154 8.288315 8.207323 7.353795 6.492456 42 H 4.066165 5.018246 5.097705 4.181059 2.926680 43 H 4.459003 5.692813 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471990 5.548943 4.971854 3.755162 2.420694 30 C 5.105804 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621182 5.691925 4.221625 32 H 6.597217 7.805805 9.843002 10.006236 11.351953 33 H 4.647362 5.272129 6.604450 7.213963 8.658957 34 H 3.873378 4.587918 6.222883 6.566125 7.934750 35 H 6.005543 7.060655 9.142102 8.880165 9.914682 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202789 4.841565 2.712819 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954511 6.191979 5.917819 4.623419 3.405013 41 H 4.477277 3.778330 4.072516 2.667565 2.149516 42 H 2.693495 3.888619 6.088772 5.900611 7.096781 43 H 2.770973 3.487057 5.207086 5.385772 6.700961 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487677 13.739091 13.958971 12.959261 11.629402 33 H 9.508120 10.859795 11.418602 10.730034 9.361362 34 H 8.930892 10.212526 10.597672 9.780832 8.437130 35 H 11.152617 12.179108 12.099165 10.973423 9.829079 36 H 6.252520 7.325334 7.314223 6.223270 4.923509 37 H 2.884885 4.218201 5.267034 5.308201 4.319901 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300909 9.451894 9.560794 8.541514 7.253616 43 H 7.710249 8.960926 9.317975 8.508400 7.182897 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837305 4.164441 0.000000 34 H 11.983942 5.223559 3.852240 0.000000 35 H 13.306150 6.127083 7.329624 4.260525 0.000000 36 H 8.631923 6.781920 5.425935 4.510731 5.821338 37 H 6.598479 10.681998 7.213098 6.970202 10.069030 38 H 4.576446 12.487346 9.237039 8.839084 11.425709 39 H 2.672267 14.623648 11.576045 11.020420 13.141283 40 H 2.674152 13.303229 11.360614 10.303517 11.100498 41 H 4.593662 10.882740 8.935307 7.895425 8.977380 42 H 10.884599 4.586778 3.829323 4.541472 6.136481 43 H 10.692811 5.131888 2.758351 4.519483 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607794 2.211026 0.000000 39 H 8.326329 4.659041 2.450596 0.000000 40 H 6.547828 6.333920 4.960889 4.306018 0.000000 41 H 4.114858 4.805121 4.303109 4.959284 2.478255 42 H 2.668562 7.062687 8.474455 10.385493 8.879467 43 H 3.314976 6.034967 7.673031 9.783346 9.040147 41 42 43 41 H 0.000000 42 H 6.513376 0.000000 43 H 6.670136 1.782829 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): 0.3167421 0.0585090 0.0553885 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 2805.6457118230 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2516. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 942 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1390. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3183 1090. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000223 0.000000073 0.000000177 2 9 -0.000001526 -0.000000486 0.000000723 3 9 -0.000000603 -0.000000208 -0.000000469 4 8 -0.000000525 -0.000000192 -0.000000017 5 1 -0.000000542 -0.000000163 0.000000276 6 7 -0.000001491 -0.000000453 -0.000000654 7 7 -0.000001232 -0.000000337 -0.000000864 8 7 -0.000000960 -0.000000351 -0.000000661 9 7 0.000000516 0.000000142 0.000000070 10 7 0.000002552 0.000000822 0.000000478 11 6 -0.000001536 -0.000000559 -0.000000831 12 6 -0.000001130 -0.000000422 -0.000000689 13 6 -0.000000597 -0.000000190 -0.000000610 14 6 -0.000000516 -0.000000181 -0.000000152 15 6 -0.000000753 -0.000000228 0.000000013 16 6 -0.000001054 -0.000000354 0.000000270 17 6 -0.000001310 -0.000000415 0.000000425 18 6 -0.000001291 -0.000000414 0.000000315 19 6 -0.000001031 -0.000000339 0.000000037 20 6 -0.000000781 -0.000000224 -0.000000136 21 6 -0.000000127 -0.000000040 -0.000000125 22 6 0.000000193 0.000000082 0.000000017 23 6 0.000000677 0.000000234 0.000000317 24 6 0.000000797 0.000000273 0.000000222 25 6 0.000001163 0.000000374 0.000000273 26 6 0.000001472 0.000000485 0.000000381 27 6 0.000001834 0.000000521 0.000000451 28 6 0.000001894 0.000000607 0.000000346 29 6 0.000001601 0.000000557 0.000000191 30 6 0.000001239 0.000000377 0.000000183 31 6 0.000002210 0.000000781 0.000000581 32 1 -0.000001807 -0.000000592 -0.000000908 33 1 -0.000000972 -0.000000311 -0.000000511 34 1 -0.000001047 -0.000000343 0.000000396 35 1 -0.000001472 -0.000000467 0.000000469 36 1 -0.000000083 -0.000000036 -0.000000238 37 1 0.000000843 0.000000281 0.000000419 38 1 0.000001424 0.000000475 0.000000484 39 1 0.000002048 0.000000665 0.000000597 40 1 0.000001632 0.000000541 0.000000198 41 1 0.000001001 0.000000326 0.000000092 42 1 -0.000000541 -0.000000173 -0.000000800 43 1 -0.000000392 -0.000000139 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002552 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000016 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= -6.82D-12 DEPred=-2.93D-12 R= 2.33D+00 Trust test= 2.33D+00 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.33430071D-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= 8.86365010D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 -0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 -0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 -0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 -0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 -0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 -0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 0.00000 0.00000 -0.00000 -0.00000 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00000 -0.00000 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 0.00000 0.00000 -0.00000 -0.00000 0.00214 D9 3.13614 0.00000 0.00000 -0.00000 -0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 0.00000 0.00000 -0.00503 D11 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00465 D13 -3.10793 -0.00000 0.00000 0.00000 0.00000 -3.10793 D14 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D15 -3.13260 0.00000 0.00000 -0.00000 -0.00000 -3.13260 D16 0.00643 0.00000 0.00000 -0.00000 -0.00000 0.00643 D17 -3.13655 0.00000 0.00000 -0.00000 -0.00000 -3.13655 D18 3.10573 0.00000 0.00000 -0.00000 -0.00000 3.10573 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 0.00000 0.00000 -0.00000 -0.00000 -1.31344 D24 2.85453 0.00000 0.00000 -0.00000 -0.00000 2.85453 D25 0.77519 0.00000 0.00000 -0.00000 -0.00000 0.77519 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08020 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04185 D40 -3.12761 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 -0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17957 -0.00000 0.00000 -0.00000 -0.00000 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00000 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-3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06273 0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 -0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00000 -0.00000 0.08283 D72 -3.11797 -0.00000 0.00000 -0.00000 -0.00000 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00000 -0.00000 0.01649 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09277 0.00000 0.00000 0.00003 0.00003 -3.09275 D80 0.04962 0.00000 0.00000 0.00003 0.00003 0.04965 D81 0.05911 0.00000 0.00000 0.00003 0.00003 0.05914 D82 -3.08168 0.00000 0.00000 0.00003 0.00003 -3.08165 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13514 D87 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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=-1.744823D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200611 5.357083 7.722675 2 9 0 -0.350307 7.417696 1.470718 3 9 0 2.953036 10.149581 4.813958 4 8 0 2.730490 5.925540 5.047782 5 1 0 1.785838 5.732442 4.980413 6 7 0 5.157762 6.088603 1.631141 7 7 0 4.905922 8.150325 2.525114 8 7 0 4.746076 7.199301 3.470558 9 7 0 1.883068 7.727621 8.746274 10 7 0 -0.105843 9.147183 15.942174 11 6 0 5.151237 7.434016 1.443945 12 6 0 4.894550 5.980216 2.920191 13 6 0 4.414724 7.548943 4.827999 14 6 0 2.915040 7.317000 5.135230 15 6 0 2.014597 8.094486 4.123508 16 6 0 1.193863 7.391069 3.236672 17 6 0 0.433617 8.105377 2.323363 18 6 0 0.416656 9.500938 2.307389 19 6 0 1.256372 10.198364 3.160825 20 6 0 2.045566 9.486279 4.024501 21 6 0 2.563414 7.842091 6.471007 22 6 0 2.206529 7.121620 7.593469 23 6 0 1.769009 5.504593 9.340599 24 6 0 1.643023 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068317 26 6 0 1.069505 6.427819 12.128659 27 6 0 0.715439 6.893326 13.384794 28 6 0 0.558109 8.269102 13.595897 29 6 0 0.758830 9.171600 12.542461 30 6 0 1.112143 8.695741 11.291208 31 6 0 0.191998 8.753353 14.890251 32 1 0 5.338821 7.900865 0.486282 33 1 0 4.803934 5.067552 3.491079 34 1 0 1.168696 6.308323 3.199097 35 1 0 -0.299730 9.996188 1.651374 36 1 0 2.577567 8.920125 6.596195 37 1 0 1.618257 4.621560 9.947178 38 1 0 1.190803 5.359532 11.987110 39 1 0 0.561539 6.197751 14.202248 40 1 0 0.636642 10.236127 12.709709 41 1 0 1.268800 9.385402 10.469533 42 1 0 4.668675 8.597128 4.970103 43 1 0 4.999604 6.932001 5.514453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059765 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785493 4.951084 4.236357 0.000000 5 H 2.798738 4.440851 4.571780 0.966537 0.000000 6 N 6.810775 5.668426 5.610942 4.194242 4.765957 7 N 6.491190 5.410771 3.612421 4.005749 4.648610 8 N 5.287123 5.479067 3.704573 2.858792 3.632403 9 N 2.601546 7.616937 4.740658 4.200532 4.262852 10 N 9.340489 14.576485 11.584418 11.709464 11.636112 11 C 7.241706 5.501634 4.854211 4.595993 5.169901 12 C 5.541612 5.628130 4.973875 3.035257 3.737646 13 C 4.252729 5.830444 2.983294 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525702 3.617749 2.362372 2.463963 2.523067 16 C 5.027412 2.346010 3.632066 2.790899 2.478329 17 C 6.310940 1.347013 4.090148 4.177293 3.810412 18 C 7.048358 2.372372 3.624479 5.064292 4.818846 19 C 6.718635 3.629049 2.369366 4.898025 4.851360 20 C 5.545340 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802824 2.867425 2.393043 2.697613 22 C 1.769270 6.641773 4.177499 2.861060 2.989122 23 C 1.680986 8.371767 6.593050 4.419267 4.366167 24 C 2.560208 8.510959 6.059646 4.890890 4.877313 25 C 3.989390 9.733980 7.067453 6.350242 6.312808 26 C 4.673175 10.797565 8.420454 7.290403 7.217624 27 C 6.051889 11.973136 9.437652 8.631501 8.551434 28 C 6.758136 12.188933 9.294856 9.125886 9.064686 29 C 6.313446 11.264540 8.093254 8.402057 8.370610 30 C 5.006579 10.010704 6.888927 7.019504 7.004366 31 C 8.181889 13.496738 10.540611 10.550577 10.481942 32 H 8.287616 5.793854 5.429316 5.613606 6.125599 33 H 4.976699 6.014253 5.568020 2.731050 3.430612 34 H 4.736292 2.554481 4.532869 2.450176 1.971190 35 H 8.039509 2.585308 4.539378 6.106390 5.797554 36 H 3.755838 6.090998 2.197478 3.374687 3.660452 37 H 2.414237 9.140241 7.660979 5.190521 5.092239 38 H 4.382365 10.826152 8.803644 7.130588 7.041799 39 H 6.736330 12.822308 10.463088 9.411839 9.314379 40 H 7.149935 11.628953 8.228977 9.037173 9.019193 41 H 4.963955 9.352649 5.950307 6.595648 6.613764 42 H 4.915881 6.231126 2.319031 3.301511 4.064145 43 H 3.897560 6.723782 3.877106 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002195 6.929586 6.025706 0.000000 10 N 15.552045 14.357193 13.523186 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005695 15.516780 12 C 1.320104 2.205808 1.345778 6.787172 14.304043 13 C 3.592297 2.430270 1.440379 4.668414 12.104329 14 C 4.337902 3.386849 2.477434 3.777992 11.369492 15 C 4.484969 3.304201 2.947657 4.639166 12.053435 16 C 4.470642 3.855148 3.565066 5.562732 12.891972 17 C 5.183059 4.477079 4.553497 6.595256 13.669249 18 C 5.880427 4.693087 5.039283 6.837708 13.649377 19 C 5.869489 4.232942 4.611761 6.139589 12.896646 20 C 5.192122 3.494935 3.581881 5.041273 12.115052 21 C 5.764517 4.599176 3.765619 2.377565 9.926288 22 C 6.732477 5.833796 4.842905 1.341949 8.896676 23 C 8.441590 7.955561 6.796495 2.303928 7.769448 24 C 8.857438 8.011271 6.991063 1.335947 6.853958 25 C 10.280546 9.321494 8.355849 2.435663 5.383671 26 C 11.270616 10.483949 9.437959 3.713744 4.829004 27 C 12.590876 11.707811 10.706621 4.855437 3.506360 28 C 13.002568 11.894529 11.009362 5.056437 2.591693 29 C 12.161923 10.889840 10.103837 4.214264 3.508034 30 C 10.792641 9.567374 8.752564 2.829889 4.828951 31 C 14.407071 13.246937 12.392098 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955430 16.434180 33 H 2.151071 3.232179 2.132633 6.574535 13.992107 34 H 4.291784 4.220673 3.696645 5.770261 13.117529 35 H 6.712217 5.591909 6.049146 7.761998 14.317309 36 H 6.271099 4.752634 4.175317 2.554846 9.726231 37 H 9.156242 8.851438 7.640328 3.340645 7.706734 38 H 11.113703 10.541347 9.410440 4.073094 5.627621 39 H 13.385436 12.611172 11.562121 5.818470 3.488823 40 H 12.664010 11.238474 10.558015 4.853349 3.490832 41 H 10.203434 8.824277 8.115180 2.468842 5.647671 42 H 4.204827 2.496776 2.051474 4.772328 11.978519 43 H 3.976989 3.229433 2.076833 4.559658 11.819898 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516123 0.000000 14 C 4.317390 3.257583 1.548302 0.000000 15 C 4.177893 3.769913 2.560182 1.561687 0.000000 16 C 4.344712 3.973129 3.595996 2.563681 1.398169 17 C 4.845621 4.977192 4.736247 3.832179 2.395859 18 C 5.237744 5.729096 5.113541 4.359839 2.798180 19 C 5.075359 5.575573 4.446805 3.866744 2.434741 20 C 4.529486 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423975 22 C 6.825360 5.510697 3.564625 2.565755 3.608868 23 C 8.804503 7.156596 5.616292 4.720523 5.829742 24 C 9.012886 7.592350 5.670550 4.786020 5.750363 25 C 10.377921 9.017935 6.991390 6.156783 7.027257 26 C 11.481989 9.981343 8.108455 7.287296 8.231246 27 C 12.749609 11.305161 9.345228 8.548278 9.428786 28 C 13.017839 11.747955 9.605631 8.834281 9.585301 29 C 12.061903 10.948845 8.689736 7.934473 8.579970 30 C 10.717968 9.578864 7.348147 6.561055 7.249266 31 C 14.392284 13.156239 10.978658 10.229297 10.939777 32 H 1.081783 3.132121 4.452899 5.275256 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164457 34 H 4.495373 3.750658 3.837858 2.795668 2.181848 35 H 6.026674 6.687188 6.189186 5.445186 3.883816 36 H 5.947939 5.246379 2.895134 2.195067 2.666983 37 H 9.627919 7.871378 6.526545 5.665853 6.792160 38 H 11.451936 9.813869 8.151077 7.331639 8.366292 39 H 13.614991 12.087478 10.224936 9.434114 10.358088 40 H 12.455956 11.492486 9.144190 8.431200 8.955905 41 H 10.017109 9.040682 6.715380 5.953418 6.518796 42 H 3.744261 3.331875 1.087831 2.177436 2.830813 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541188 4.669936 4.969512 4.268217 2.992810 22 C 4.481046 5.646681 6.066913 5.478821 4.284280 23 C 6.414632 7.601904 8.201565 7.777138 6.647646 24 C 6.526765 7.604468 7.972091 7.378937 6.293466 25 C 7.832334 8.819860 9.068363 8.414750 7.409764 26 C 8.944872 9.968068 10.311528 9.730055 8.716894 27 C 10.171579 11.131206 11.384103 10.758505 9.803455 28 C 10.415790 11.274411 11.356401 10.634865 9.762463 29 C 9.484580 10.279716 10.246084 9.450761 8.620346 30 C 8.159927 9.012834 9.046604 8.269329 7.368940 31 C 11.775630 12.585902 12.607052 11.865934 11.047055 32 H 5.000521 5.241920 5.486745 5.394263 5.087048 33 H 4.300706 5.449001 6.348562 6.246558 5.236247 34 H 1.083690 2.129942 3.399044 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941960 4.849478 4.837431 3.896308 2.686479 37 H 7.271945 8.465395 9.144318 8.791262 7.676340 38 H 8.983169 10.074770 10.556872 10.065878 9.009096 39 H 11.048425 12.031763 12.345837 11.764383 10.798301 40 H 9.906729 10.604598 10.430587 9.569048 8.830639 41 H 7.503150 8.288310 8.207319 7.353793 6.492456 42 H 4.066163 5.018244 5.097703 4.181058 2.926680 43 H 4.459002 5.692812 6.155331 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726746 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621181 5.691925 4.221625 32 H 6.597217 7.805804 9.842998 10.006233 11.351950 33 H 4.647362 5.272125 6.604442 7.213956 8.658950 34 H 3.873381 4.587924 6.222893 6.566135 7.934762 35 H 6.005547 7.060663 9.142116 8.880181 9.914701 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943584 38 H 6.202786 4.841564 2.712819 2.746666 2.167436 39 H 8.153738 6.872808 5.057083 4.651609 3.403793 40 H 6.954514 6.191980 5.917818 4.623419 3.405013 41 H 4.477281 3.778332 4.072515 2.667565 2.149516 42 H 2.693495 3.888616 6.088765 5.900605 7.096775 43 H 2.770971 3.487051 5.207075 5.385762 6.700950 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487668 13.739083 13.958969 12.959265 11.629406 33 H 9.508105 10.859781 11.418595 10.730032 9.361362 34 H 8.930912 10.212546 10.597685 9.780838 8.437134 35 H 11.152648 12.179140 12.099188 10.973435 9.829087 36 H 6.252519 7.325333 7.314224 6.223273 4.923512 37 H 2.884884 4.218200 5.267032 5.308198 4.319899 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300894 9.451880 9.560789 8.541517 7.253621 43 H 7.710226 8.960906 9.317964 8.508400 7.182899 31 32 33 34 35 31 C 0.000000 32 H 15.319623 0.000000 33 H 12.837298 4.164441 0.000000 34 H 11.983955 5.223552 3.852237 0.000000 35 H 13.306175 6.127078 7.329622 4.260525 0.000000 36 H 8.631924 6.781921 5.425936 4.510732 5.821341 37 H 6.598477 10.681994 7.213090 6.970213 10.069045 38 H 4.576446 12.487332 9.237019 8.839110 11.425748 39 H 2.672267 14.623637 11.576028 11.020444 13.141322 40 H 2.674152 13.303237 11.360618 10.303517 11.100501 41 H 4.593663 10.882749 8.935313 7.895421 8.977375 42 H 10.884594 4.586778 3.829323 4.541469 6.136480 43 H 10.692801 5.131888 2.758351 4.519480 7.238478 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607791 2.211027 0.000000 39 H 8.326328 4.659040 2.450596 0.000000 40 H 6.547832 6.333917 4.960889 4.306018 0.000000 41 H 4.114863 4.805118 4.303109 4.959284 2.478255 42 H 2.668564 7.062681 8.474432 10.385474 8.879477 43 H 3.314976 6.034956 7.672999 9.783319 9.040155 41 42 43 41 H 0.000000 42 H 6.513390 0.000000 43 H 6.670149 1.782829 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): 0.3167425 0.0585090 0.0553884 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 2805.6455467046 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2151. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3075 2947. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2151. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1711 224. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000215 0.000000062 0.000000189 2 9 -0.000001526 -0.000000481 0.000000727 3 9 -0.000000581 -0.000000196 -0.000000448 4 8 -0.000000518 -0.000000159 -0.000000008 5 1 -0.000000566 -0.000000183 0.000000277 6 7 -0.000001421 -0.000000513 -0.000000735 7 7 -0.000001303 -0.000000439 -0.000000802 8 7 -0.000000885 -0.000000300 -0.000000698 9 7 0.000000511 0.000000197 0.000000072 10 7 0.000002550 0.000000826 0.000000489 11 6 -0.000001538 -0.000000499 -0.000000800 12 6 -0.000001240 -0.000000332 -0.000000611 13 6 -0.000000576 -0.000000202 -0.000000649 14 6 -0.000000468 -0.000000151 -0.000000238 15 6 -0.000000809 -0.000000276 -0.000000009 16 6 -0.000001024 -0.000000309 0.000000305 17 6 -0.000001264 -0.000000388 0.000000448 18 6 -0.000001269 -0.000000384 0.000000352 19 6 -0.000001075 -0.000000423 -0.000000004 20 6 -0.000000801 -0.000000241 -0.000000168 21 6 -0.000000107 -0.000000026 -0.000000184 22 6 0.000000172 0.000000018 0.000000090 23 6 0.000000686 0.000000228 0.000000290 24 6 0.000000789 0.000000237 0.000000224 25 6 0.000001166 0.000000392 0.000000269 26 6 0.000001461 0.000000484 0.000000411 27 6 0.000001809 0.000000601 0.000000478 28 6 0.000001890 0.000000594 0.000000377 29 6 0.000001595 0.000000520 0.000000258 30 6 0.000001244 0.000000390 0.000000192 31 6 0.000002241 0.000000737 0.000000462 32 1 -0.000001802 -0.000000595 -0.000000929 33 1 -0.000000970 -0.000000329 -0.000000510 34 1 -0.000001049 -0.000000329 0.000000401 35 1 -0.000001469 -0.000000475 0.000000483 36 1 -0.000000085 -0.000000010 -0.000000231 37 1 0.000000846 0.000000274 0.000000418 38 1 0.000001406 0.000000463 0.000000479 39 1 0.000002038 0.000000672 0.000000573 40 1 0.000001648 0.000000534 0.000000193 41 1 0.000001016 0.000000330 0.000000091 42 1 -0.000000542 -0.000000186 -0.000000795 43 1 -0.000000394 -0.000000135 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002550 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000017 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= 2.77D-11 DEPred=-1.74D-12 R=-1.59D+01 Trust test=-1.59D+01 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-5.94055354D-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= 8.86365007D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 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2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 -0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00000 0.00000 3.13744 D5 -2.86444 -0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 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0.00911 D27 -3.08020 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11925 0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04185 -0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 0.00000 0.00000 0.00001 0.00001 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17957 D44 1.01785 0.00000 0.00000 0.00001 0.00001 1.01786 D45 0.10033 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0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08283 -0.00000 0.00000 0.00001 0.00001 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D79 -3.09275 -0.00000 0.00000 -0.00006 -0.00006 -3.09280 D80 0.04965 -0.00000 0.00000 -0.00005 -0.00005 0.04960 D81 0.05914 -0.00000 0.00000 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0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 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=-6.681227D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200635 5.357081 7.722679 2 9 0 -0.350331 7.417670 1.470755 3 9 0 2.953034 10.149579 4.813952 4 8 0 2.730519 5.925538 5.047785 5 1 0 1.785868 5.732432 4.980419 6 7 0 5.157763 6.088619 1.631127 7 7 0 4.905914 8.150339 2.525101 8 7 0 4.746082 7.199315 3.470546 9 7 0 1.883080 7.727619 8.746274 10 7 0 -0.105868 9.147192 15.942160 11 6 0 5.151228 7.434032 1.443931 12 6 0 4.894559 5.980230 2.920178 13 6 0 4.414736 7.548955 4.827989 14 6 0 2.915058 7.316999 5.135231 15 6 0 2.014599 8.094478 4.123517 16 6 0 1.193859 7.391055 3.236691 17 6 0 0.433598 8.105356 2.323390 18 6 0 0.416629 9.500917 2.307415 19 6 0 1.256351 10.198349 3.160839 20 6 0 2.045559 9.486271 4.024507 21 6 0 2.563433 7.842089 6.471009 22 6 0 2.206548 7.121617 7.593471 23 6 0 1.769024 5.504591 9.340600 24 6 0 1.643032 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068314 26 6 0 1.069438 6.427817 12.128641 27 6 0 0.715365 6.893326 13.384773 28 6 0 0.558097 8.269107 13.595889 29 6 0 0.758885 9.171607 12.542468 30 6 0 1.112204 8.695746 11.291218 31 6 0 0.191979 8.753360 14.890240 32 1 0 5.338802 7.900882 0.486266 33 1 0 4.803954 5.067566 3.491067 34 1 0 1.168697 6.308308 3.199119 35 1 0 -0.299770 9.996162 1.651408 36 1 0 2.577584 8.920123 6.596197 37 1 0 1.618277 4.621557 9.947180 38 1 0 1.190683 5.359525 11.987082 39 1 0 0.561411 6.197749 14.202215 40 1 0 0.636744 10.236138 12.709726 41 1 0 1.268912 9.385409 10.469554 42 1 0 4.668680 8.597141 4.970091 43 1 0 4.999627 6.932017 5.514440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059746 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798734 4.440846 4.571781 0.966537 0.000000 6 N 6.810783 5.668438 5.610936 4.194242 4.765953 7 N 6.491197 5.410782 3.612414 4.005749 4.648607 8 N 5.287132 5.479075 3.704567 2.858791 3.632400 9 N 2.601545 7.616914 4.740659 4.200532 4.262850 10 N 9.340490 14.576439 11.584415 11.709464 11.636109 11 C 7.241713 5.501648 4.854204 4.595993 5.169897 12 C 5.541621 5.628137 4.973869 3.035256 3.737641 13 C 4.252739 5.830448 2.983290 2.349550 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525695 3.617749 2.362372 2.463963 2.523066 16 C 5.027398 2.346010 3.632066 2.790900 2.478324 17 C 6.310924 1.347013 4.090148 4.177293 3.810407 18 C 7.048343 2.372372 3.624479 5.064292 4.818843 19 C 6.718626 3.629048 2.369366 4.898026 4.851358 20 C 5.545334 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802818 2.867426 2.393043 2.697614 22 C 1.769270 6.641756 4.177501 2.861060 2.989122 23 C 1.680987 8.371739 6.593052 4.419268 4.366163 24 C 2.560208 8.510929 6.059648 4.890891 4.877310 25 C 3.989390 9.733944 7.067454 6.350243 6.312805 26 C 4.673176 10.797504 8.420458 7.290404 7.217611 27 C 6.051891 11.973073 9.437654 8.631502 8.551422 28 C 6.758137 12.188891 9.294854 9.125887 9.064682 29 C 6.313447 11.264523 8.093249 8.402058 8.370616 30 C 5.006579 10.010693 6.888923 7.019505 7.004373 31 C 8.181891 13.496694 10.540609 10.550577 10.481939 32 H 8.287623 5.793871 5.429309 5.613607 6.125596 33 H 4.976709 6.014258 5.568015 2.731047 3.430606 34 H 4.736278 2.554480 4.532870 2.450177 1.971183 35 H 8.039491 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090994 2.197480 3.374687 3.660455 37 H 2.414237 9.140210 7.660981 5.190522 5.092234 38 H 4.382367 10.826071 8.803652 7.130589 7.041777 39 H 6.736331 12.822229 10.463093 9.411839 9.314362 40 H 7.149936 11.628953 8.228969 9.037173 9.019204 41 H 4.963955 9.352665 5.950299 6.595648 6.613780 42 H 4.915890 6.231130 2.319027 3.301511 4.064145 43 H 3.897576 6.723785 3.877103 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002199 6.929589 6.025711 0.000000 10 N 15.552053 14.357198 13.523195 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005698 15.516786 12 C 1.320105 2.205808 1.345778 6.787178 14.304054 13 C 3.592297 2.430270 1.440379 4.668422 12.104339 14 C 4.337901 3.386848 2.477433 3.777992 11.369491 15 C 4.484970 3.304203 2.947658 4.639156 12.053419 16 C 4.470650 3.855156 3.565072 5.562716 12.891945 17 C 5.183067 4.477088 4.553503 6.595235 13.669212 18 C 5.880434 4.693094 5.039287 6.837688 13.649337 19 C 5.869491 4.232944 4.611762 6.139575 12.896617 20 C 5.192121 3.494933 3.581880 5.041264 12.115035 21 C 5.764518 4.599176 3.765620 2.377565 9.926287 22 C 6.732481 5.833799 4.842910 1.341949 8.896676 23 C 8.441601 7.955569 6.796506 2.303928 7.769450 24 C 8.857446 8.011278 6.991072 1.335947 6.853958 25 C 10.280555 9.321501 8.355858 2.435663 5.383672 26 C 11.270636 10.483968 9.437983 3.713745 4.829004 27 C 12.590896 11.707829 10.706643 4.855438 3.506360 28 C 13.002576 11.894535 11.009371 5.056437 2.591693 29 C 12.161920 10.889833 10.103833 4.214262 3.508034 30 C 10.792637 9.567367 8.752559 2.829886 4.828951 31 C 14.407079 13.246942 12.392107 6.454478 1.162047 32 H 2.151227 2.099159 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574541 13.992120 34 H 4.291796 4.220684 3.696654 5.770245 13.117503 35 H 6.712225 5.591917 6.049151 7.761974 14.317260 36 H 6.271097 4.752632 4.175316 2.554845 9.726228 37 H 9.156253 8.851447 7.640339 3.340646 7.706740 38 H 11.113735 10.541378 9.410477 4.073097 5.627620 39 H 13.385463 12.611197 11.562151 5.818471 3.488823 40 H 12.663999 11.238458 10.558001 4.853346 3.490832 41 H 10.203420 8.824257 8.115160 2.468838 5.647671 42 H 4.204827 2.496775 2.051474 4.772336 11.978529 43 H 3.976989 3.229433 2.076833 4.559671 11.819917 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344722 3.973134 3.596000 2.563682 1.398169 17 C 4.845632 4.977197 4.736250 3.832180 2.395859 18 C 5.237752 5.729099 5.113543 4.359839 2.798179 19 C 5.075361 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637787 2.492542 1.477722 2.423971 22 C 6.825363 5.510702 3.564632 2.565755 3.608861 23 C 8.804512 7.156607 5.616304 4.720524 5.829732 24 C 9.012893 7.592360 5.670561 4.786020 5.750353 25 C 10.377928 9.017945 6.991401 6.156783 7.027244 26 C 11.482008 9.981366 8.108482 7.287299 8.231226 27 C 12.749626 11.305183 9.345253 8.548280 9.428767 28 C 13.017845 11.747965 9.605642 8.834280 9.585287 29 C 12.061897 10.948843 8.689731 7.934470 8.579963 30 C 10.717962 9.578860 7.348141 6.561052 7.249260 31 C 14.392290 13.156250 10.978669 10.229296 10.939762 32 H 1.081783 3.132121 4.452899 5.275256 4.931267 33 H 3.148258 1.080315 2.845372 3.366178 4.164455 34 H 4.495386 3.750666 3.837864 2.795669 2.181849 35 H 6.026685 6.687192 6.189189 5.445186 3.883816 36 H 5.947937 5.246376 2.895132 2.195067 2.666981 37 H 9.627928 7.871390 6.526557 5.665853 6.792150 38 H 11.451966 9.813905 8.151118 7.331646 8.366269 39 H 13.615015 12.087508 10.224969 9.434117 10.358064 40 H 12.455942 11.492475 9.144175 8.431195 8.955901 41 H 10.017091 9.040666 6.715357 5.953412 6.518799 42 H 3.744260 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541183 4.669931 4.969507 4.268214 2.992808 22 C 4.481034 5.646667 6.066899 5.478812 4.284274 23 C 6.414613 7.601880 8.201542 7.777123 6.647638 24 C 6.526745 7.604443 7.972066 7.378920 6.293456 25 C 7.832311 8.819831 9.068333 8.414729 7.409752 26 C 8.944835 9.968018 10.311478 9.730021 8.716877 27 C 10.171541 11.131155 11.384052 10.758470 9.803437 28 C 10.415764 11.274376 11.356365 10.634839 9.762448 29 C 9.484569 10.279701 10.246067 9.450747 8.620337 30 C 8.159919 9.012825 9.046593 8.269320 7.368933 31 C 11.775603 12.585866 12.607014 11.865906 11.047039 32 H 5.000531 5.241932 5.486755 5.394266 5.087048 33 H 4.300708 5.449004 6.348563 6.246557 5.236244 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941957 4.849474 4.837427 3.896306 2.686478 37 H 7.271926 8.465370 9.144295 8.791247 7.676331 38 H 8.983121 10.074707 10.556811 10.065838 9.009076 39 H 11.048379 12.031700 12.345775 11.764341 10.798279 40 H 9.906728 10.604597 10.430583 9.569042 8.830633 41 H 7.503158 8.288322 8.207329 7.353798 6.492456 42 H 4.066166 5.018247 5.097705 4.181059 2.926679 43 H 4.459004 5.692815 6.155333 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020048 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216931 4.262304 2.791980 29 C 6.471988 5.548942 4.971855 3.755162 2.420694 30 C 5.105802 4.165190 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621183 5.691925 4.221625 32 H 6.597217 7.805807 9.843005 10.006239 11.351956 33 H 4.647361 5.272130 6.604455 7.213967 8.658962 34 H 3.873376 4.587912 6.222873 6.566115 7.934739 35 H 6.005540 7.060647 9.142089 8.880151 9.914665 36 H 1.085371 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943587 38 H 6.202792 4.841567 2.712819 2.746667 2.167436 39 H 8.153741 6.872810 5.057084 4.651610 3.403793 40 H 6.954508 6.191978 5.917820 4.623419 3.405013 41 H 4.477274 3.778329 4.072516 2.667565 2.149516 42 H 2.693496 3.888622 6.088778 5.900617 7.096787 43 H 2.770974 3.487063 5.207095 5.385781 6.700970 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487685 13.739098 13.958974 12.959259 11.629399 33 H 9.508132 10.859806 11.418607 10.730032 9.361360 34 H 8.930873 10.212508 10.597660 9.780828 8.437127 35 H 11.152588 12.179078 12.099143 10.973414 9.829073 36 H 6.252522 7.325335 7.314222 6.223267 4.923505 37 H 2.884886 4.218203 5.267037 5.308204 4.319903 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300924 9.451908 9.560800 8.541510 7.253612 43 H 7.710269 8.960945 9.317984 8.508398 7.182894 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837310 4.164441 0.000000 34 H 11.983930 5.223566 3.852242 0.000000 35 H 13.306128 6.127091 7.329625 4.260524 0.000000 36 H 8.631922 6.781920 5.425934 4.510729 5.821336 37 H 6.598482 10.682002 7.213103 6.970192 10.069017 38 H 4.576446 12.487359 9.237058 8.839059 11.425673 39 H 2.672267 14.623658 11.576061 11.020397 13.141245 40 H 2.674152 13.303222 11.360609 10.303517 11.100497 41 H 4.593663 10.882732 8.935299 7.895430 8.977387 42 H 10.884604 4.586778 3.829323 4.541474 6.136482 43 H 10.692820 5.131887 2.758352 4.519485 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607798 2.211025 0.000000 39 H 8.326331 4.659042 2.450595 0.000000 40 H 6.547823 6.333923 4.960889 4.306018 0.000000 41 H 4.114852 4.805123 4.303109 4.959284 2.478255 42 H 2.668562 7.062693 8.474478 10.385512 8.879457 43 H 3.314975 6.034976 7.673062 9.783371 9.040138 41 42 43 41 H 0.000000 42 H 6.513362 0.000000 43 H 6.670121 1.782829 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): 0.3167418 0.0585090 0.0553885 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 2805.6458456012 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000053 -0.000030 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3207 1058. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2516 1780. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000234 0.000000077 0.000000217 2 9 -0.000001540 -0.000000492 0.000000721 3 9 -0.000000549 -0.000000168 -0.000000453 4 8 -0.000000544 -0.000000176 0.000000001 5 1 -0.000000535 -0.000000170 0.000000272 6 7 -0.000001626 -0.000000495 -0.000000718 7 7 -0.000001088 -0.000000440 -0.000000794 8 7 -0.000001148 -0.000000324 -0.000000716 9 7 0.000000518 0.000000133 0.000000094 10 7 0.000002541 0.000000828 0.000000495 11 6 -0.000001541 -0.000000460 -0.000000875 12 6 -0.000000904 -0.000000381 -0.000000543 13 6 -0.000000579 -0.000000205 -0.000000630 14 6 -0.000000533 -0.000000171 -0.000000177 15 6 -0.000000767 -0.000000241 -0.000000013 16 6 -0.000001048 -0.000000336 0.000000269 17 6 -0.000001296 -0.000000439 0.000000454 18 6 -0.000001310 -0.000000458 0.000000266 19 6 -0.000001010 -0.000000230 0.000000034 20 6 -0.000000854 -0.000000318 -0.000000096 21 6 -0.000000141 -0.000000062 -0.000000065 22 6 0.000000216 0.000000115 -0.000000046 23 6 0.000000650 0.000000218 0.000000322 24 6 0.000000785 0.000000277 0.000000167 25 6 0.000001182 0.000000357 0.000000296 26 6 0.000001469 0.000000485 0.000000416 27 6 0.000001835 0.000000560 0.000000452 28 6 0.000001880 0.000000623 0.000000374 29 6 0.000001583 0.000000529 0.000000228 30 6 0.000001224 0.000000414 0.000000202 31 6 0.000002252 0.000000744 0.000000473 32 1 -0.000001810 -0.000000594 -0.000000928 33 1 -0.000000967 -0.000000314 -0.000000524 34 1 -0.000001044 -0.000000334 0.000000391 35 1 -0.000001473 -0.000000462 0.000000466 36 1 -0.000000082 -0.000000044 -0.000000247 37 1 0.000000846 0.000000291 0.000000428 38 1 0.000001435 0.000000466 0.000000470 39 1 0.000002049 0.000000670 0.000000584 40 1 0.000001636 0.000000532 0.000000192 41 1 0.000001002 0.000000324 0.000000090 42 1 -0.000000547 -0.000000193 -0.000000792 43 1 -0.000000401 -0.000000137 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002541 RMS 0.000000793 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 0.000000021 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= -7.46D-11 DEPred=-6.68D-12 R= 1.12D+01 Trust test= 1.12D+01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-8.00836108D-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= 8.86365013D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07051 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06681 A40 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 -0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00000 -0.00000 -2.86444 D6 -0.76030 -0.00000 0.00000 -0.00001 -0.00001 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 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0.00000 0.00000 0.00000 0.00912 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 0.00000 0.00000 0.00000 0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 0.00000 0.00000 0.00000 0.00000 -3.04483 D34 1.11924 0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 0.00000 0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16568 -0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04185 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12761 D41 2.00500 0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17957 -0.00000 0.00000 -0.00001 -0.00001 -2.17957 D44 1.01786 -0.00000 0.00000 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-3.10806 -0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08535 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06274 -0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00000 -0.00000 0.08284 D72 -3.11796 -0.00000 0.00000 -0.00001 -0.00001 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00000 -0.00000 0.01649 D75 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 0.00001 0.00001 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09280 0.00000 0.00000 0.00005 0.00005 -3.09275 D80 0.04960 0.00000 0.00000 0.00005 0.00005 0.04965 D81 0.05908 0.00000 0.00000 0.00005 0.00005 0.05913 D82 -3.08170 0.00000 0.00000 0.00005 0.00005 -3.08166 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13514 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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=-5.411857D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200614 5.357083 7.722676 2 9 0 -0.350311 7.417693 1.470724 3 9 0 2.953037 10.149580 4.813957 4 8 0 2.730495 5.925539 5.047782 5 1 0 1.785842 5.732440 4.980414 6 7 0 5.157762 6.088606 1.631138 7 7 0 4.905921 8.150328 2.525113 8 7 0 4.746077 7.199303 3.470556 9 7 0 1.883070 7.727621 8.746274 10 7 0 -0.105847 9.147184 15.942172 11 6 0 5.151235 7.434019 1.443943 12 6 0 4.894552 5.980218 2.920188 13 6 0 4.414726 7.548944 4.827997 14 6 0 2.915043 7.316999 5.135230 15 6 0 2.014597 8.094485 4.123510 16 6 0 1.193862 7.391067 3.236675 17 6 0 0.433614 8.105374 2.323368 18 6 0 0.416652 9.500935 2.307394 19 6 0 1.256370 10.198362 3.160828 20 6 0 2.045565 9.486277 4.024502 21 6 0 2.563417 7.842091 6.471007 22 6 0 2.206532 7.121619 7.593469 23 6 0 1.769010 5.504593 9.340599 24 6 0 1.643023 6.851168 9.725541 25 6 0 1.270525 7.320971 11.068317 26 6 0 1.069496 6.427819 12.128656 27 6 0 0.715429 6.893327 13.384791 28 6 0 0.558107 8.269103 13.595896 29 6 0 0.758837 9.171601 12.542462 30 6 0 1.112151 8.695742 11.291210 31 6 0 0.191995 8.753354 14.890249 32 1 0 5.338816 7.900869 0.486279 33 1 0 4.803939 5.067554 3.491076 34 1 0 1.168695 6.308321 3.199101 35 1 0 -0.299736 9.996185 1.651380 36 1 0 2.577571 8.920124 6.596195 37 1 0 1.618258 4.621560 9.947179 38 1 0 1.190787 5.359531 11.987106 39 1 0 0.561522 6.197751 14.202244 40 1 0 0.636655 10.236129 12.709711 41 1 0 1.268814 9.385403 10.469536 42 1 0 4.668676 8.597129 4.970102 43 1 0 4.999607 6.932001 5.514451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059762 0.000000 3 F 5.656396 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798737 4.440850 4.571780 0.966537 0.000000 6 N 6.810777 5.668428 5.610940 4.194243 4.765957 7 N 6.491192 5.410773 3.612419 4.005749 4.648610 8 N 5.287125 5.479069 3.704572 2.858792 3.632403 9 N 2.601546 7.616933 4.740658 4.200532 4.262852 10 N 9.340489 14.576477 11.584418 11.709464 11.636112 11 C 7.241707 5.501636 4.854209 4.595993 5.169900 12 C 5.541615 5.628132 4.973874 3.035258 3.737647 13 C 4.252730 5.830445 2.983293 2.349550 3.199054 14 C 3.323636 4.909306 2.850995 1.406366 1.951894 15 C 4.525701 3.617749 2.362372 2.463963 2.523067 16 C 5.027409 2.346010 3.632067 2.790900 2.478328 17 C 6.310937 1.347013 4.090148 4.177293 3.810411 18 C 7.048356 2.372372 3.624479 5.064292 4.818846 19 C 6.718634 3.629049 2.369366 4.898026 4.851360 20 C 5.545339 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802823 2.867425 2.393043 2.697613 22 C 1.769270 6.641770 4.177500 2.861060 2.989122 23 C 1.680986 8.371762 6.593050 4.419267 4.366167 24 C 2.560208 8.510953 6.059646 4.890890 4.877313 25 C 3.989390 9.733974 7.067453 6.350242 6.312808 26 C 4.673175 10.797556 8.420455 7.290403 7.217622 27 C 6.051889 11.973126 9.437652 8.631502 8.551433 28 C 6.758136 12.188926 9.294856 9.125887 9.064685 29 C 6.313446 11.264536 8.093253 8.402058 8.370611 30 C 5.006579 10.010701 6.888927 7.019505 7.004367 31 C 8.181889 13.496731 10.540611 10.550577 10.481942 32 H 8.287618 5.793856 5.429313 5.613607 6.125598 33 H 4.976703 6.014256 5.568019 2.731052 3.430613 34 H 4.736290 2.554481 4.532870 2.450176 1.971189 35 H 8.039506 2.585308 4.539378 6.106390 5.797553 36 H 3.755838 6.090997 2.197478 3.374687 3.660453 37 H 2.414237 9.140235 7.660979 5.190522 5.092238 38 H 4.382364 10.826140 8.803645 7.130588 7.041796 39 H 6.736330 12.822296 10.463089 9.411839 9.314377 40 H 7.149935 11.628951 8.228976 9.037173 9.019195 41 H 4.963955 9.352650 5.950306 6.595648 6.613767 42 H 4.915882 6.231128 2.319031 3.301511 4.064145 43 H 3.897563 6.723782 3.877106 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002196 6.929586 6.025707 0.000000 10 N 15.552046 14.357194 13.523188 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005695 15.516781 12 C 1.320105 2.205808 1.345778 6.787174 14.304046 13 C 3.592297 2.430270 1.440379 4.668416 12.104331 14 C 4.337902 3.386848 2.477434 3.777992 11.369492 15 C 4.484969 3.304201 2.947657 4.639164 12.053432 16 C 4.470643 3.855149 3.565067 5.562729 12.891968 17 C 5.183060 4.477081 4.553498 6.595252 13.669243 18 C 5.880428 4.693088 5.039283 6.837705 13.649371 19 C 5.869489 4.232942 4.611761 6.139587 12.896642 20 C 5.192121 3.494934 3.581881 5.041271 12.115049 21 C 5.764517 4.599176 3.765619 2.377565 9.926288 22 C 6.732478 5.833796 4.842906 1.341949 8.896676 23 C 8.441593 7.955562 6.796498 2.303928 7.769448 24 C 8.857440 8.011272 6.991064 1.335947 6.853958 25 C 10.280548 9.321495 8.355851 2.435663 5.383671 26 C 11.270619 10.483951 9.437963 3.713744 4.829004 27 C 12.590880 11.707813 10.706625 4.855437 3.506360 28 C 13.002570 11.894530 11.009363 5.056437 2.591693 29 C 12.161923 10.889839 10.103837 4.214263 3.508034 30 C 10.792641 9.567373 8.752564 2.829889 4.828951 31 C 14.407073 13.246937 12.392100 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955430 16.434180 33 H 2.151071 3.232179 2.132633 6.574537 13.992111 34 H 4.291787 4.220675 3.696647 5.770258 13.117525 35 H 6.712217 5.591910 6.049147 7.761994 14.317301 36 H 6.271098 4.752632 4.175317 2.554846 9.726230 37 H 9.156246 8.851440 7.640331 3.340645 7.706735 38 H 11.113708 10.541351 9.410445 4.073094 5.627621 39 H 13.385441 12.611175 11.562125 5.818470 3.488823 40 H 12.664009 11.238471 10.558014 4.853348 3.490832 41 H 10.203433 8.824274 8.115178 2.468842 5.647671 42 H 4.204827 2.496776 2.051474 4.772329 11.978520 43 H 3.976989 3.229433 2.076833 4.559660 11.819901 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257584 1.548302 0.000000 15 C 4.177893 3.769914 2.560183 1.561687 0.000000 16 C 4.344713 3.973131 3.595997 2.563681 1.398169 17 C 4.845622 4.977194 4.736247 3.832179 2.395859 18 C 5.237744 5.729097 5.113541 4.359839 2.798180 19 C 5.075358 5.575573 4.446806 3.866745 2.434741 20 C 4.529485 4.650666 3.164141 2.587562 1.395654 21 C 5.668748 4.637788 2.492541 1.477722 2.423974 22 C 6.825360 5.510699 3.564626 2.565755 3.608867 23 C 8.804505 7.156599 5.616294 4.720523 5.829740 24 C 9.012887 7.592353 5.670552 4.786020 5.750361 25 C 10.377922 9.017937 6.991392 6.156783 7.027255 26 C 11.481992 9.981347 8.108459 7.287297 8.231243 27 C 12.749611 11.305165 9.345232 8.548278 9.428783 28 C 13.017840 11.747957 9.605633 8.834281 9.585299 29 C 12.061902 10.948846 8.689735 7.934473 8.579969 30 C 10.717967 9.578864 7.348147 6.561055 7.249265 31 C 14.392285 13.156242 10.978660 10.229297 10.939775 32 H 1.081783 3.132121 4.452899 5.275256 4.931264 33 H 3.148258 1.080315 2.845372 3.366181 4.164458 34 H 4.495375 3.750661 3.837859 2.795668 2.181848 35 H 6.026675 6.687189 6.189187 5.445186 3.883816 36 H 5.947938 5.246378 2.895134 2.195067 2.666982 37 H 9.627921 7.871382 6.526548 5.665853 6.792158 38 H 11.451941 9.813875 8.151083 7.331640 8.366288 39 H 13.614994 12.087484 10.224940 9.434115 10.358084 40 H 12.455954 11.492486 9.144189 8.431200 8.955904 41 H 10.017106 9.040681 6.715377 5.953418 6.518796 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541187 4.669935 4.969511 4.268217 2.992810 22 C 4.481044 5.646679 6.066911 5.478819 4.284279 23 C 6.414629 7.601900 8.201561 7.777136 6.647645 24 C 6.526761 7.604464 7.972086 7.378934 6.293464 25 C 7.832330 8.819855 9.068358 8.414747 7.409762 26 C 8.944867 9.968060 10.311520 9.730049 8.716891 27 C 10.171573 11.131198 11.384095 10.758499 9.803452 28 C 10.415785 11.274405 11.356395 10.634861 9.762460 29 C 9.484578 10.279713 10.246081 9.450758 8.620344 30 C 8.159925 9.012832 9.046602 8.269327 7.368938 31 C 11.775626 12.585896 12.607046 11.865929 11.047053 32 H 5.000522 5.241920 5.486745 5.394261 5.087047 33 H 4.300708 5.449003 6.348564 6.246559 5.236247 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177332 3.375226 36 H 3.941959 4.849477 4.837430 3.896308 2.686478 37 H 7.271942 8.465390 9.144314 8.791259 7.676338 38 H 8.983161 10.074761 10.556862 10.065872 9.009092 39 H 11.048418 12.031753 12.345828 11.764377 10.798297 40 H 9.906728 10.604597 10.430586 9.569046 8.830638 41 H 7.503150 8.288310 8.207319 7.353793 6.492455 42 H 4.066164 5.018245 5.097704 4.181059 2.926680 43 H 4.459002 5.692812 6.155332 5.497315 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785437 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555919 1.470550 0.000000 26 C 6.020046 4.726746 3.019094 2.506615 1.400876 27 C 7.219115 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216929 4.262303 2.791980 29 C 6.471991 5.548944 4.971853 3.755161 2.420694 30 C 5.105805 4.165192 3.797338 2.477014 1.401699 31 C 8.794185 7.743638 6.621181 5.691925 4.221625 32 H 6.597216 7.805804 9.842999 10.006234 11.351951 33 H 4.647363 5.272128 6.604447 7.213960 8.658954 34 H 3.873380 4.587922 6.222890 6.566132 7.934758 35 H 6.005545 7.060661 9.142111 8.880176 9.914695 36 H 1.085370 2.089700 4.455488 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240734 2.943585 38 H 6.202787 4.841564 2.712819 2.746666 2.167436 39 H 8.153739 6.872808 5.057083 4.651609 3.403793 40 H 6.954513 6.191980 5.917818 4.623419 3.405013 41 H 4.477280 3.778332 4.072515 2.667565 2.149516 42 H 2.693495 3.888616 6.088767 5.900606 7.096776 43 H 2.770972 3.487053 5.207079 5.385766 6.700954 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487670 13.739085 13.958970 12.959264 11.629404 33 H 9.508111 10.859786 11.418598 10.730034 9.361364 34 H 8.930906 10.212540 10.597681 9.780836 8.437132 35 H 11.152638 12.179131 12.099181 10.973430 9.829084 36 H 6.252519 7.325334 7.314224 6.223272 4.923511 37 H 2.884884 4.218199 5.267032 5.308199 4.319899 38 H 1.084429 2.128854 3.384390 3.876452 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875213 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300897 9.451883 9.560790 8.541516 7.253620 43 H 7.710233 8.960912 9.317968 8.508401 7.182900 31 32 33 34 35 31 C 0.000000 32 H 15.319623 0.000000 33 H 12.837301 4.164441 0.000000 34 H 11.983951 5.223554 3.852239 0.000000 35 H 13.306167 6.127078 7.329624 4.260525 0.000000 36 H 8.631924 6.781920 5.425936 4.510732 5.821340 37 H 6.598477 10.681996 7.213094 6.970210 10.069040 38 H 4.576446 12.487336 9.237026 8.839102 11.425736 39 H 2.672267 14.623640 11.576034 11.020437 13.141311 40 H 2.674152 13.303235 11.360618 10.303516 11.100499 41 H 4.593663 10.882746 8.935313 7.895421 8.977376 42 H 10.884595 4.586778 3.829323 4.541470 6.136481 43 H 10.692804 5.131888 2.758350 4.519481 7.238479 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607792 2.211027 0.000000 39 H 8.326328 4.659040 2.450596 0.000000 40 H 6.547831 6.333918 4.960889 4.306018 0.000000 41 H 4.114862 4.805119 4.303109 4.959284 2.478255 42 H 2.668563 7.062683 8.474438 10.385479 8.879474 43 H 3.314976 6.034960 7.673008 9.783327 9.040154 41 42 43 41 H 0.000000 42 H 6.513387 0.000000 43 H 6.670147 1.782829 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): 0.3167424 0.0585090 0.0553884 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 2805.6455803037 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1002. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2903 2715. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1002. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2587 1220. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000210 0.000000072 0.000000170 2 9 -0.000001522 -0.000000481 0.000000721 3 9 -0.000000606 -0.000000214 -0.000000455 4 8 -0.000000509 -0.000000164 -0.000000018 5 1 -0.000000564 -0.000000178 0.000000277 6 7 -0.000001358 -0.000000494 -0.000000697 7 7 -0.000001370 -0.000000392 -0.000000842 8 7 -0.000000793 -0.000000306 -0.000000689 9 7 0.000000512 0.000000204 0.000000049 10 7 0.000002551 0.000000829 0.000000492 11 6 -0.000001539 -0.000000532 -0.000000773 12 6 -0.000001344 -0.000000364 -0.000000681 13 6 -0.000000596 -0.000000191 -0.000000636 14 6 -0.000000464 -0.000000156 -0.000000200 15 6 -0.000000796 -0.000000265 0.000000011 16 6 -0.000001016 -0.000000332 0.000000317 17 6 -0.000001287 -0.000000385 0.000000423 18 6 -0.000001266 -0.000000356 0.000000369 19 6 -0.000001080 -0.000000451 0.000000002 20 6 -0.000000764 -0.000000209 -0.000000186 21 6 -0.000000110 -0.000000025 -0.000000206 22 6 0.000000168 0.000000009 0.000000095 23 6 0.000000706 0.000000225 0.000000279 24 6 0.000000801 0.000000239 0.000000260 25 6 0.000001150 0.000000410 0.000000258 26 6 0.000001455 0.000000474 0.000000406 27 6 0.000001801 0.000000620 0.000000490 28 6 0.000001887 0.000000596 0.000000398 29 6 0.000001603 0.000000513 0.000000268 30 6 0.000001254 0.000000381 0.000000185 31 6 0.000002241 0.000000726 0.000000442 32 1 -0.000001801 -0.000000599 -0.000000914 33 1 -0.000000973 -0.000000329 -0.000000505 34 1 -0.000001052 -0.000000334 0.000000400 35 1 -0.000001468 -0.000000478 0.000000483 36 1 -0.000000083 -0.000000014 -0.000000227 37 1 0.000000841 0.000000267 0.000000417 38 1 0.000001406 0.000000465 0.000000483 39 1 0.000002040 0.000000669 0.000000573 40 1 0.000001647 0.000000535 0.000000190 41 1 0.000001015 0.000000330 0.000000088 42 1 -0.000000538 -0.000000178 -0.000000800 43 1 -0.000000387 -0.000000139 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002551 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000022 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 DE= 2.86D-11 DEPred=-5.41D-12 R=-5.29D+00 Trust test=-5.29D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.05801060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365007D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 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2.04215 A45 2.01295 -0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D4 3.13744 -0.00000 0.00000 0.00001 0.00001 3.13744 D5 -2.86444 0.00000 0.00000 0.00001 0.00001 -2.86443 D6 -0.76030 0.00000 0.00000 0.00001 0.00001 -0.76030 D7 1.31301 -0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10572 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31345 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 0.00000 0.00000 0.00000 0.00000 1.16568 D39 -0.04185 -0.00000 0.00000 0.00001 0.00001 -0.04184 D40 -3.12761 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 0.00001 0.00001 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17956 D44 1.01785 0.00000 0.00000 0.00001 0.00001 1.01786 D45 0.10033 -0.00000 0.00000 -0.00001 -0.00001 0.10032 D46 -3.03403 -0.00000 0.00000 -0.00001 -0.00001 -3.03404 D47 -1.94735 -0.00000 0.00000 -0.00001 -0.00001 -1.94737 D48 1.20147 -0.00000 0.00000 -0.00001 -0.00001 1.20146 D49 2.23810 -0.00000 0.00000 -0.00001 -0.00001 2.23809 D50 -0.89626 -0.00000 0.00000 -0.00001 -0.00001 -0.89627 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 0.00000 0.00000 -0.02177 D54 3.06078 -0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 -0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08535 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00001 0.00001 0.08284 D72 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01649 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13204 D78 -0.00019 -0.00000 0.00000 -0.00001 -0.00001 -0.00019 D79 -3.09275 -0.00000 0.00000 -0.00007 -0.00007 -3.09282 D80 0.04965 -0.00000 0.00000 -0.00007 -0.00007 0.04958 D81 0.05913 -0.00000 0.00000 -0.00007 -0.00007 0.05906 D82 -3.08166 -0.00000 0.00000 -0.00007 -0.00007 -3.08172 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13514 -0.00000 0.00000 -0.00001 -0.00001 -3.13515 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00001 0.00001 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.002794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200642 5.357081 7.722681 2 9 0 -0.350338 7.417660 1.470765 3 9 0 2.953032 10.149579 4.813950 4 8 0 2.730527 5.925537 5.047786 5 1 0 1.785877 5.732428 4.980421 6 7 0 5.157764 6.088625 1.631123 7 7 0 4.905911 8.150344 2.525098 8 7 0 4.746083 7.199319 3.470542 9 7 0 1.883084 7.727618 8.746275 10 7 0 -0.105875 9.147195 15.942156 11 6 0 5.151225 7.434037 1.443926 12 6 0 4.894562 5.980235 2.920174 13 6 0 4.414740 7.548958 4.827987 14 6 0 2.915063 7.316998 5.135232 15 6 0 2.014599 8.094475 4.123520 16 6 0 1.193858 7.391049 3.236697 17 6 0 0.433593 8.105349 2.323397 18 6 0 0.416620 9.500910 2.307422 19 6 0 1.256343 10.198344 3.160843 20 6 0 2.045556 9.486268 4.024508 21 6 0 2.563439 7.842089 6.471010 22 6 0 2.206554 7.121617 7.593471 23 6 0 1.769030 5.504591 9.340601 24 6 0 1.643034 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069415 6.427816 12.128635 27 6 0 0.715341 6.893326 13.384767 28 6 0 0.558093 8.269108 13.595887 29 6 0 0.758905 9.171610 12.542471 30 6 0 1.112225 8.695748 11.291221 31 6 0 0.191973 8.753363 14.890237 32 1 0 5.338796 7.900888 0.486262 33 1 0 4.803960 5.067571 3.491063 34 1 0 1.168697 6.308303 3.199125 35 1 0 -0.299782 9.996153 1.651418 36 1 0 2.577588 8.920123 6.596197 37 1 0 1.618284 4.621557 9.947181 38 1 0 1.190642 5.359522 11.987072 39 1 0 0.561368 6.197748 14.202204 40 1 0 0.636781 10.236142 12.709732 41 1 0 1.268952 9.385411 10.469562 42 1 0 4.668681 8.597146 4.970088 43 1 0 4.999633 6.932023 5.514436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059740 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440845 4.571781 0.966537 0.000000 6 N 6.810786 5.668442 5.610934 4.194242 4.765952 7 N 6.491199 5.410785 3.612412 4.005749 4.648607 8 N 5.287135 5.479077 3.704566 2.858791 3.632399 9 N 2.601545 7.616908 4.740660 4.200533 4.262850 10 N 9.340491 14.576427 11.584414 11.709464 11.636108 11 C 7.241715 5.501652 4.854202 4.595993 5.169896 12 C 5.541624 5.628140 4.973867 3.035255 3.737640 13 C 4.252741 5.830449 2.983289 2.349549 3.199053 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525693 3.617749 2.362372 2.463963 2.523065 16 C 5.027394 2.346010 3.632066 2.790900 2.478323 17 C 6.310919 1.347013 4.090148 4.177294 3.810406 18 C 7.048339 2.372372 3.624478 5.064292 4.818842 19 C 6.718623 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641752 4.177502 2.861061 2.989121 23 C 1.680987 8.371730 6.593052 4.419268 4.366162 24 C 2.560208 8.510920 6.059648 4.890891 4.877309 25 C 3.989391 9.733934 7.067454 6.350243 6.312804 26 C 4.673176 10.797484 8.420459 7.290404 7.217606 27 C 6.051891 11.973054 9.437655 8.631502 8.551419 28 C 6.758137 12.188879 9.294854 9.125887 9.064682 29 C 6.313447 11.264520 8.093247 8.402058 8.370618 30 C 5.006579 10.010692 6.888921 7.019505 7.004375 31 C 8.181891 13.496682 10.540608 10.550578 10.481938 32 H 8.287625 5.793876 5.429306 5.613607 6.125595 33 H 4.976712 6.014259 5.568013 2.731047 3.430605 34 H 4.736274 2.554480 4.532870 2.450178 1.971181 35 H 8.039487 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414236 9.140202 7.660981 5.190522 5.092232 38 H 4.382367 10.826046 8.803655 7.130590 7.041770 39 H 6.736332 12.822205 10.463094 9.411839 9.314356 40 H 7.149936 11.628956 8.228966 9.037173 9.019208 41 H 4.963955 9.352672 5.950296 6.595649 6.613786 42 H 4.915893 6.231131 2.319025 3.301511 4.064145 43 H 3.897581 6.723787 3.877102 2.525791 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002200 6.929590 6.025713 0.000000 10 N 15.552055 14.357199 13.523198 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787179 14.304057 13 C 3.592297 2.430270 1.440379 4.668424 12.104342 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484971 3.304203 2.947658 4.639153 12.053415 16 C 4.470652 3.855158 3.565074 5.562711 12.891937 17 C 5.183070 4.477090 4.553505 6.595230 13.669201 18 C 5.880435 4.693095 5.039288 6.837683 13.649326 19 C 5.869491 4.232945 4.611762 6.139571 12.896609 20 C 5.192120 3.494933 3.581879 5.041262 12.115030 21 C 5.764518 4.599176 3.765620 2.377565 9.926286 22 C 6.732482 5.833800 4.842911 1.341949 8.896676 23 C 8.441604 7.955572 6.796510 2.303928 7.769451 24 C 8.857448 8.011280 6.991075 1.335947 6.853958 25 C 10.280557 9.321503 8.355861 2.435663 5.383672 26 C 11.270643 10.483975 9.437991 3.713745 4.829004 27 C 12.590902 11.707834 10.706650 4.855438 3.506360 28 C 13.002579 11.894536 11.009374 5.056436 2.591693 29 C 12.161919 10.889830 10.103831 4.214261 3.508034 30 C 10.792635 9.567363 8.752556 2.829886 4.828951 31 C 14.407082 13.246943 12.392110 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955433 16.434184 33 H 2.151071 3.232179 2.132633 6.574543 13.992124 34 H 4.291800 4.220687 3.696656 5.770240 13.117495 35 H 6.712227 5.591920 6.049153 7.761968 14.317246 36 H 6.271097 4.752631 4.175315 2.554845 9.726227 37 H 9.156256 8.851449 7.640342 3.340646 7.706741 38 H 11.113745 10.541389 9.410489 4.073098 5.627620 39 H 13.385472 12.611206 11.562160 5.818471 3.488823 40 H 12.663995 11.238452 10.557996 4.853345 3.490833 41 H 10.203414 8.824249 8.115153 2.468837 5.647671 42 H 4.204826 2.496775 2.051474 4.772339 11.978532 43 H 3.976989 3.229433 2.076833 4.559675 11.819922 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257581 1.548301 0.000000 15 C 4.177896 3.769913 2.560183 1.561687 0.000000 16 C 4.344724 3.973135 3.596001 2.563682 1.398170 17 C 4.845635 4.977198 4.736251 3.832180 2.395859 18 C 5.237754 5.729100 5.113543 4.359839 2.798179 19 C 5.075362 5.575572 4.446806 3.866745 2.434741 20 C 4.529485 4.650662 3.164140 2.587562 1.395654 21 C 5.668748 4.637787 2.492542 1.477722 2.423970 22 C 6.825364 5.510703 3.564634 2.565756 3.608859 23 C 8.804515 7.156611 5.616308 4.720524 5.829729 24 C 9.012895 7.592363 5.670565 4.786021 5.750349 25 C 10.377930 9.017948 6.991404 6.156783 7.027241 26 C 11.482014 9.981374 8.108491 7.287300 8.231220 27 C 12.749631 11.305190 9.345260 8.548281 9.428761 28 C 13.017847 11.747968 9.605645 8.834280 9.585283 29 C 12.061895 10.948842 8.689729 7.934469 8.579961 30 C 10.717959 9.578858 7.348138 6.561051 7.249259 31 C 14.392291 13.156253 10.978671 10.229295 10.939758 32 H 1.081783 3.132121 4.452899 5.275257 4.931268 33 H 3.148258 1.080315 2.845372 3.366177 4.164455 34 H 4.495389 3.750669 3.837865 2.795669 2.181849 35 H 6.026688 6.687193 6.189190 5.445186 3.883816 36 H 5.947937 5.246376 2.895132 2.195067 2.666981 37 H 9.627931 7.871393 6.526561 5.665853 6.792147 38 H 11.451976 9.813916 8.151132 7.331648 8.366262 39 H 13.615023 12.087518 10.224979 9.434119 10.358057 40 H 12.455937 11.492471 9.144170 8.431193 8.955901 41 H 10.017085 9.040660 6.715349 5.953410 6.518800 42 H 3.744260 3.331875 1.087830 2.177436 2.830814 43 H 4.104150 2.765345 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541181 4.669929 4.969505 4.268213 2.992807 22 C 4.481030 5.646663 6.066896 5.478809 4.284273 23 C 6.414608 7.601874 8.201536 7.777119 6.647636 24 C 6.526739 7.604436 7.972059 7.378915 6.293454 25 C 7.832305 8.819822 9.068325 8.414723 7.409749 26 C 8.944823 9.968002 10.311463 9.730011 8.716871 27 C 10.171530 11.131140 11.384037 10.758459 9.803431 28 C 10.415757 11.274366 11.356355 10.634831 9.762444 29 C 9.484566 10.279698 10.246064 9.450744 8.620334 30 C 8.159918 9.012823 9.046591 8.269318 7.368931 31 C 11.775596 12.585855 12.607003 11.865898 11.047035 32 H 5.000534 5.241936 5.486758 5.394267 5.087047 33 H 4.300709 5.449005 6.348564 6.246557 5.236243 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896305 2.686478 37 H 7.271920 8.465363 9.144288 8.791242 7.676329 38 H 8.983105 10.074686 10.556791 10.065825 9.009070 39 H 11.048365 12.031680 12.345756 11.764328 10.798272 40 H 9.906729 10.604598 10.430584 9.569042 8.830632 41 H 7.503163 8.288328 8.207334 7.353801 6.492457 42 H 4.066167 5.018248 5.097706 4.181059 2.926679 43 H 4.459005 5.692815 6.155334 5.497315 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403876 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971856 3.755162 2.420694 30 C 5.105800 4.165189 3.797340 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221626 32 H 6.597217 7.805808 9.843008 10.006240 11.351957 33 H 4.647361 5.272132 6.604459 7.213971 8.658965 34 H 3.873375 4.587908 6.222867 6.566110 7.934733 35 H 6.005538 7.060643 9.142081 8.880143 9.914655 36 H 1.085371 2.089700 4.455488 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712819 2.746668 2.167436 39 H 8.153742 6.872810 5.057084 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477271 3.778328 4.072517 2.667565 2.149516 42 H 2.693497 3.888624 6.088782 5.900620 7.096790 43 H 2.770974 3.487066 5.207101 5.385787 6.700975 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487690 13.739103 13.958975 12.959256 11.629396 33 H 9.508140 10.859814 11.418611 10.730032 9.361359 34 H 8.930861 10.212496 10.597653 9.780826 8.437127 35 H 11.152569 12.179059 12.099131 10.973410 9.829071 36 H 6.252523 7.325336 7.314221 6.223265 4.923503 37 H 2.884887 4.218204 5.267038 5.308206 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300934 9.451916 9.560803 8.541507 7.253608 43 H 7.710283 8.960958 9.317989 8.508396 7.182891 31 32 33 34 35 31 C 0.000000 32 H 15.319628 0.000000 33 H 12.837314 4.164441 0.000000 34 H 11.983922 5.223569 3.852244 0.000000 35 H 13.306114 6.127094 7.329625 4.260524 0.000000 36 H 8.631921 6.781919 5.425933 4.510729 5.821335 37 H 6.598484 10.682004 7.213107 6.970186 10.069009 38 H 4.576446 12.487368 9.237070 8.839043 11.425649 39 H 2.672267 14.623665 11.576071 11.020382 13.141221 40 H 2.674152 13.303217 11.360606 10.303518 11.100498 41 H 4.593663 10.882726 8.935294 7.895435 8.977393 42 H 10.884607 4.586777 3.829323 4.541475 6.136483 43 H 10.692826 5.131887 2.758352 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607800 2.211025 0.000000 39 H 8.326332 4.659042 2.450595 0.000000 40 H 6.547820 6.333925 4.960889 4.306018 0.000000 41 H 4.114848 4.805125 4.303109 4.959284 2.478254 42 H 2.668561 7.062697 8.474493 10.385524 8.879449 43 H 3.314974 6.034981 7.673082 9.783388 9.040131 41 42 43 41 H 0.000000 42 H 6.513351 0.000000 43 H 6.670111 1.782829 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): 0.3167416 0.0585091 0.0553886 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 2805.6459243501 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2672 2461. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2517. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1711 224. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000243 0.000000086 0.000000206 2 9 -0.000001542 -0.000000491 0.000000726 3 9 -0.000000533 -0.000000160 -0.000000450 4 8 -0.000000550 -0.000000171 0.000000007 5 1 -0.000000539 -0.000000176 0.000000271 6 7 -0.000001666 -0.000000466 -0.000000722 7 7 -0.000001047 -0.000000441 -0.000000797 8 7 -0.000001204 -0.000000321 -0.000000689 9 7 0.000000525 0.000000166 0.000000071 10 7 0.000002535 0.000000834 0.000000509 11 6 -0.000001538 -0.000000489 -0.000000895 12 6 -0.000000832 -0.000000386 -0.000000554 13 6 -0.000000585 -0.000000205 -0.000000624 14 6 -0.000000531 -0.000000159 -0.000000183 15 6 -0.000000770 -0.000000236 -0.000000022 16 6 -0.000001050 -0.000000342 0.000000270 17 6 -0.000001285 -0.000000425 0.000000454 18 6 -0.000001285 -0.000000415 0.000000283 19 6 -0.000001021 -0.000000317 0.000000019 20 6 -0.000000896 -0.000000292 -0.000000107 21 6 -0.000000132 -0.000000060 -0.000000074 22 6 0.000000217 0.000000098 -0.000000042 23 6 0.000000640 0.000000196 0.000000328 24 6 0.000000769 0.000000265 0.000000174 25 6 0.000001192 0.000000365 0.000000305 26 6 0.000001460 0.000000473 0.000000450 27 6 0.000001824 0.000000613 0.000000460 28 6 0.000001869 0.000000637 0.000000414 29 6 0.000001575 0.000000494 0.000000269 30 6 0.000001221 0.000000444 0.000000212 31 6 0.000002283 0.000000709 0.000000374 32 1 -0.000001814 -0.000000592 -0.000000926 33 1 -0.000000967 -0.000000314 -0.000000521 34 1 -0.000001043 -0.000000331 0.000000388 35 1 -0.000001471 -0.000000469 0.000000471 36 1 -0.000000084 -0.000000041 -0.000000249 37 1 0.000000845 0.000000280 0.000000444 38 1 0.000001438 0.000000454 0.000000460 39 1 0.000002051 0.000000669 0.000000569 40 1 0.000001640 0.000000528 0.000000184 41 1 0.000001005 0.000000323 0.000000086 42 1 -0.000000546 -0.000000194 -0.000000790 43 1 -0.000000400 -0.000000139 -0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002535 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000024 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= 9.55D-12 DEPred=-1.00D-11 R=-9.52D-01 Trust test=-9.52D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-9.53448101D-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= 8.86365014D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 -0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 -0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 -0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 -0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 -0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 -0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08145 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 -0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 -0.00000 0.00000 -0.00000 -0.00000 -2.86443 D6 -0.76030 0.00000 0.00000 -0.00000 -0.00000 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 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-3.10806 -0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08536 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06274 -0.00000 0.00000 -0.00000 -0.00000 3.06273 D70 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00000 -0.00000 0.08284 D72 -3.11796 -0.00000 0.00000 -0.00001 -0.00001 -3.11797 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00000 -0.00000 0.01650 D75 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09282 0.00000 0.00000 0.00004 0.00004 -3.09278 D80 0.04958 0.00000 0.00000 0.00004 0.00004 0.04962 D81 0.05906 0.00000 0.00000 0.00004 0.00004 0.05910 D82 -3.08172 0.00000 0.00000 0.00004 0.00004 -3.08168 D83 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 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=-3.990778D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200625 5.357082 7.722678 2 9 0 -0.350322 7.417679 1.470741 3 9 0 2.953035 10.149579 4.813954 4 8 0 2.730508 5.925538 5.047784 5 1 0 1.785856 5.732435 4.980417 6 7 0 5.157763 6.088615 1.631131 7 7 0 4.905916 8.150335 2.525107 8 7 0 4.746080 7.199310 3.470550 9 7 0 1.883075 7.727620 8.746274 10 7 0 -0.105858 9.147189 15.942165 11 6 0 5.151230 7.434028 1.443936 12 6 0 4.894558 5.980226 2.920182 13 6 0 4.414732 7.548949 4.827993 14 6 0 2.915051 7.316998 5.135231 15 6 0 2.014598 8.094480 4.123514 16 6 0 1.193860 7.391059 3.236684 17 6 0 0.433605 8.105363 2.323380 18 6 0 0.416639 9.500924 2.307405 19 6 0 1.256359 10.198354 3.160834 20 6 0 2.045561 9.486273 4.024504 21 6 0 2.563426 7.842090 6.471008 22 6 0 2.206541 7.121618 7.593470 23 6 0 1.769017 5.504592 9.340600 24 6 0 1.643028 6.851167 9.725541 25 6 0 1.270526 7.320971 11.068315 26 6 0 1.069462 6.427818 12.128647 27 6 0 0.715392 6.893327 13.384781 28 6 0 0.558101 8.269105 13.595892 29 6 0 0.758866 9.171605 12.542466 30 6 0 1.112182 8.695745 11.291215 31 6 0 0.191986 8.753358 14.890244 32 1 0 5.338806 7.900878 0.486272 33 1 0 4.803950 5.067561 3.491070 34 1 0 1.168696 6.308313 3.199111 35 1 0 -0.299755 9.996171 1.651395 36 1 0 2.577578 8.920123 6.596196 37 1 0 1.618268 4.621559 9.947180 38 1 0 1.190726 5.359528 11.987092 39 1 0 0.561457 6.197750 14.202227 40 1 0 0.636708 10.236134 12.709720 41 1 0 1.268872 9.385406 10.469547 42 1 0 4.668679 8.597135 4.970097 43 1 0 4.999618 6.932009 5.514444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059753 0.000000 3 F 5.656397 5.436223 0.000000 4 O 2.785494 4.951084 4.236357 0.000000 5 H 2.798736 4.440848 4.571781 0.966537 0.000000 6 N 6.810782 5.668433 5.610937 4.194243 4.765955 7 N 6.491195 5.410778 3.612415 4.005749 4.648609 8 N 5.287130 5.479073 3.704569 2.858792 3.632402 9 N 2.601545 7.616923 4.740659 4.200533 4.262851 10 N 9.340490 14.576457 11.584416 11.709464 11.636110 11 C 7.241711 5.501642 4.854204 4.595994 5.169899 12 C 5.541620 5.628136 4.973871 3.035259 3.737646 13 C 4.252735 5.830447 2.983291 2.349550 3.199054 14 C 3.323637 4.909306 2.850995 1.406366 1.951894 15 C 4.525698 3.617749 2.362372 2.463963 2.523066 16 C 5.027403 2.346010 3.632067 2.790900 2.478326 17 C 6.310930 1.347013 4.090148 4.177293 3.810409 18 C 7.048349 2.372372 3.624479 5.064292 4.818844 19 C 6.718629 3.629048 2.369366 4.898026 4.851359 20 C 5.545336 4.067069 1.373577 3.767637 3.882334 21 C 2.805988 5.802820 2.867426 2.393043 2.697614 22 C 1.769270 6.641763 4.177501 2.861060 2.989122 23 C 1.680987 8.371749 6.593051 4.419268 4.366165 24 C 2.560208 8.510940 6.059647 4.890891 4.877311 25 C 3.989390 9.733958 7.067453 6.350243 6.312806 26 C 4.673175 10.797526 8.420457 7.290403 7.217616 27 C 6.051890 11.973096 9.437653 8.631502 8.551427 28 C 6.758136 12.188907 9.294855 9.125887 9.064684 29 C 6.313447 11.264530 8.093251 8.402058 8.370614 30 C 5.006579 10.010698 6.888924 7.019505 7.004371 31 C 8.181890 13.496711 10.540610 10.550577 10.481941 32 H 8.287621 5.793863 5.429309 5.613607 6.125597 33 H 4.976709 6.014259 5.568017 2.731052 3.430612 34 H 4.736284 2.554481 4.532870 2.450177 1.971186 35 H 8.039498 2.585308 4.539378 6.106391 5.797552 36 H 3.755838 6.090996 2.197479 3.374687 3.660454 37 H 2.414237 9.140222 7.660980 5.190522 5.092236 38 H 4.382365 10.826100 8.803649 7.130588 7.041785 39 H 6.736331 12.822258 10.463091 9.411839 9.314368 40 H 7.149936 11.628954 8.228972 9.037174 9.019201 41 H 4.963955 9.352660 5.950302 6.595649 6.613775 42 H 4.915886 6.231130 2.319029 3.301511 4.064145 43 H 3.897570 6.723784 3.877105 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002198 6.929587 6.025709 0.000000 10 N 15.552050 14.357195 13.523192 7.599466 0.000000 11 C 1.358389 1.319926 2.080001 8.005697 15.516783 12 C 1.320105 2.205808 1.345778 6.787177 14.304051 13 C 3.592297 2.430270 1.440379 4.668419 12.104335 14 C 4.337902 3.386848 2.477434 3.777992 11.369491 15 C 4.484969 3.304201 2.947657 4.639160 12.053425 16 C 4.470647 3.855153 3.565070 5.562722 12.891955 17 C 5.183063 4.477084 4.553501 6.595243 13.669226 18 C 5.880430 4.693090 5.039285 6.837696 13.649352 19 C 5.869488 4.232942 4.611761 6.139580 12.896628 20 C 5.192120 3.494933 3.581880 5.041267 12.115041 21 C 5.764518 4.599175 3.765620 2.377565 9.926287 22 C 6.732480 5.833797 4.842908 1.341949 8.896676 23 C 8.441599 7.955567 6.796503 2.303928 7.769449 24 C 8.857444 8.011275 6.991069 1.335947 6.853958 25 C 10.280552 9.321498 8.355855 2.435663 5.383671 26 C 11.270630 10.483961 9.437974 3.713744 4.829004 27 C 12.590890 11.707822 10.706635 4.855437 3.506360 28 C 13.002574 11.894532 11.009368 5.056437 2.591693 29 C 12.161922 10.889835 10.103835 4.214263 3.508034 30 C 10.792639 9.567368 8.752561 2.829888 4.828951 31 C 14.407077 13.246939 12.392104 6.454478 1.162047 32 H 2.151227 2.099160 3.122409 8.955431 16.434181 33 H 2.151071 3.232179 2.132633 6.574541 13.992118 34 H 4.291792 4.220680 3.696651 5.770251 13.117513 35 H 6.712220 5.591913 6.049149 7.761983 14.317279 36 H 6.271097 4.752631 4.175316 2.554845 9.726229 37 H 9.156251 8.851444 7.640336 3.340646 7.706737 38 H 11.113724 10.541366 9.410464 4.073095 5.627621 39 H 13.385454 12.611188 11.562140 5.818470 3.488823 40 H 12.664003 11.238463 10.558006 4.853347 3.490832 41 H 10.203425 8.824263 8.115167 2.468840 5.647671 42 H 4.204827 2.496776 2.051474 4.772332 11.978524 43 H 3.976989 3.229433 2.076833 4.559667 11.819910 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548302 0.000000 15 C 4.177894 3.769914 2.560183 1.561687 0.000000 16 C 4.344717 3.973133 3.595999 2.563681 1.398169 17 C 4.845627 4.977196 4.736249 3.832179 2.395859 18 C 5.237747 5.729099 5.113542 4.359839 2.798180 19 C 5.075358 5.575573 4.446806 3.866745 2.434741 20 C 4.529484 4.650665 3.164141 2.587562 1.395654 21 C 5.668748 4.637789 2.492541 1.477722 2.423973 22 C 6.825362 5.510702 3.564629 2.565755 3.608864 23 C 8.804510 7.156606 5.616300 4.720524 5.829736 24 C 9.012890 7.592358 5.670557 4.786020 5.750356 25 C 10.377925 9.017943 6.991397 6.156783 7.027249 26 C 11.482001 9.981359 8.108472 7.287298 8.231234 27 C 12.749620 11.305177 9.345243 8.548279 9.428774 28 C 13.017843 11.747962 9.605638 8.834281 9.585292 29 C 12.061899 10.948845 8.689733 7.934471 8.579966 30 C 10.717963 9.578862 7.348143 6.561053 7.249263 31 C 14.392287 13.156247 10.978665 10.229296 10.939768 32 H 1.081783 3.132121 4.452899 5.275256 4.931265 33 H 3.148258 1.080315 2.845372 3.366180 4.164458 34 H 4.495381 3.750665 3.837862 2.795668 2.181849 35 H 6.026678 6.687191 6.189188 5.445186 3.883816 36 H 5.947937 5.246378 2.895133 2.195067 2.666982 37 H 9.627926 7.871388 6.526553 5.665854 6.792153 38 H 11.451955 9.813893 8.151103 7.331643 8.366277 39 H 13.615006 12.087499 10.224956 9.434116 10.358073 40 H 12.455946 11.492480 9.144181 8.431198 8.955903 41 H 10.017097 9.040673 6.715366 5.953415 6.518798 42 H 3.744261 3.331875 1.087831 2.177436 2.830814 43 H 4.104150 2.765344 1.092668 2.153471 3.492330 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541185 4.669933 4.969509 4.268215 2.992809 22 C 4.481038 5.646672 6.066905 5.478815 4.284276 23 C 6.414620 7.601889 8.201551 7.777129 6.647641 24 C 6.526752 7.604453 7.972075 7.378926 6.293459 25 C 7.832320 8.819842 9.068344 8.414737 7.409756 26 C 8.944849 9.968036 10.311497 9.730033 8.716883 27 C 10.171555 11.131174 11.384071 10.758483 9.803443 28 C 10.415774 11.274389 11.356379 10.634849 9.762454 29 C 9.484574 10.279707 10.246074 9.450753 8.620340 30 C 8.159923 9.012829 9.046598 8.269324 7.368935 31 C 11.775613 12.585879 12.607029 11.865916 11.047045 32 H 5.000526 5.241925 5.486748 5.394261 5.087045 33 H 4.300710 5.449005 6.348565 6.246559 5.236247 34 H 1.083690 2.129942 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941958 4.849476 4.837429 3.896307 2.686478 37 H 7.271933 8.465379 9.144303 8.791252 7.676334 38 H 8.983138 10.074730 10.556833 10.065852 9.009083 39 H 11.048396 12.031723 12.345798 11.764357 10.798287 40 H 9.906729 10.604598 10.430586 9.569045 8.830636 41 H 7.503156 8.288318 8.207326 7.353797 6.492456 42 H 4.066166 5.018247 5.097706 4.181060 2.926680 43 H 4.459003 5.692813 6.155333 5.497316 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380712 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555920 1.470550 0.000000 26 C 6.020047 4.726747 3.019094 2.506616 1.400876 27 C 7.219116 5.984557 4.403874 3.775225 2.420138 28 C 7.414017 6.329546 5.216930 4.262304 2.791980 29 C 6.471989 5.548943 4.971854 3.755162 2.420694 30 C 5.105803 4.165191 3.797339 2.477014 1.401699 31 C 8.794184 7.743637 6.621182 5.691925 4.221625 32 H 6.597216 7.805805 9.843003 10.006236 11.351953 33 H 4.647364 5.272131 6.604454 7.213966 8.658960 34 H 3.873378 4.587917 6.222881 6.566123 7.934748 35 H 6.005543 7.060654 9.142099 8.880162 9.914679 36 H 1.085371 2.089700 4.455489 3.866104 4.926005 37 H 4.832071 3.483721 1.081856 2.240735 2.943586 38 H 6.202790 4.841565 2.712818 2.746667 2.167436 39 H 8.153740 6.872809 5.057083 4.651609 3.403793 40 H 6.954511 6.191979 5.917819 4.623419 3.405013 41 H 4.477277 3.778330 4.072516 2.667565 2.149516 42 H 2.693495 3.888619 6.088773 5.900611 7.096781 43 H 2.770973 3.487059 5.207088 5.385775 6.700963 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417977 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487678 13.739092 13.958971 12.959260 11.629400 33 H 9.508125 10.859799 11.418605 10.730035 9.361363 34 H 8.930887 10.212522 10.597670 9.780833 8.437131 35 H 11.152610 12.179101 12.099160 10.973423 9.829079 36 H 6.252521 7.325335 7.314223 6.223269 4.923508 37 H 2.884885 4.218201 5.267035 5.308202 4.319901 38 H 1.084429 2.128853 3.384390 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300912 9.451896 9.560794 8.541511 7.253614 43 H 7.710254 8.960931 9.317977 8.508399 7.182896 31 32 33 34 35 31 C 0.000000 32 H 15.319625 0.000000 33 H 12.837308 4.164441 0.000000 34 H 11.983940 5.223560 3.852243 0.000000 35 H 13.306146 6.127082 7.329625 4.260525 0.000000 36 H 8.631923 6.781918 5.425936 4.510731 5.821338 37 H 6.598479 10.682000 7.213102 6.970200 10.069028 38 H 4.576446 12.487349 9.237046 8.839078 11.425700 39 H 2.672267 14.623650 11.576051 11.020415 13.141274 40 H 2.674152 13.303226 11.360615 10.303518 11.100500 41 H 4.593662 10.882737 8.935306 7.895428 8.977384 42 H 10.884599 4.586778 3.829323 4.541473 6.136482 43 H 10.692813 5.131888 2.758350 4.519483 7.238480 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607795 2.211025 0.000000 39 H 8.326330 4.659040 2.450596 0.000000 40 H 6.547827 6.333921 4.960889 4.306018 0.000000 41 H 4.114857 4.805121 4.303109 4.959284 2.478255 42 H 2.668562 7.062688 8.474460 10.385497 8.879463 43 H 3.314976 6.034969 7.673039 9.783352 9.040145 41 42 43 41 H 0.000000 42 H 6.513371 0.000000 43 H 6.670132 1.782829 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): 0.3167421 0.0585090 0.0553885 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 2805.6456959062 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2702 1753. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2493 1744. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 3 cycles NFock= 3 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 0.000000203 0.000000056 0.000000213 2 9 -0.000001521 -0.000000483 0.000000720 3 9 -0.000000589 -0.000000195 -0.000000441 4 8 -0.000000510 -0.000000160 -0.000000017 5 1 -0.000000558 -0.000000173 0.000000278 6 7 -0.000001369 -0.000000536 -0.000000709 7 7 -0.000001357 -0.000000419 -0.000000819 8 7 -0.000000810 -0.000000300 -0.000000740 9 7 0.000000492 0.000000135 0.000000129 10 7 0.000002562 0.000000813 0.000000448 11 6 -0.000001546 -0.000000473 -0.000000759 12 6 -0.000001327 -0.000000355 -0.000000622 13 6 -0.000000580 -0.000000194 -0.000000645 14 6 -0.000000471 -0.000000180 -0.000000222 15 6 -0.000000788 -0.000000300 0.000000021 16 6 -0.000001020 -0.000000312 0.000000303 17 6 -0.000001288 -0.000000427 0.000000440 18 6 -0.000001314 -0.000000450 0.000000321 19 6 -0.000001063 -0.000000244 0.000000010 20 6 -0.000000746 -0.000000301 -0.000000156 21 6 -0.000000122 -0.000000033 -0.000000179 22 6 0.000000167 0.000000028 0.000000092 23 6 0.000000706 0.000000265 0.000000270 24 6 0.000000815 0.000000272 0.000000217 25 6 0.000001151 0.000000386 0.000000252 26 6 0.000001472 0.000000499 0.000000329 27 6 0.000001828 0.000000442 0.000000437 28 6 0.000001912 0.000000564 0.000000301 29 6 0.000001632 0.000000618 0.000000127 30 6 0.000001266 0.000000321 0.000000150 31 6 0.000002157 0.000000841 0.000000744 32 1 -0.000001799 -0.000000599 -0.000000927 33 1 -0.000000972 -0.000000328 -0.000000512 34 1 -0.000001052 -0.000000332 0.000000401 35 1 -0.000001474 -0.000000466 0.000000475 36 1 -0.000000082 -0.000000012 -0.000000229 37 1 0.000000847 0.000000304 0.000000389 38 1 0.000001395 0.000000491 0.000000496 39 1 0.000002024 0.000000667 0.000000608 40 1 0.000001645 0.000000558 0.000000217 41 1 0.000001018 0.000000329 0.000000109 42 1 -0.000000540 -0.000000181 -0.000000799 43 1 -0.000000393 -0.000000135 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002562 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000036 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= -5.46D-12 DEPred=-3.99D-12 R= 1.37D+00 Trust test= 1.37D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.91357617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86365009D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 -0.00000 -0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 -0.00000 -0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 0.00000 0.00000 0.00000 2.49464 R9 2.55208 -0.00000 0.00000 -0.00000 -0.00000 2.55208 R10 2.49430 -0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.72192 -0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92586 R19 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 -0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 -0.00000 0.00000 -0.00000 -0.00000 2.62008 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 -0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64867 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 0.00000 0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 -0.00000 0.00000 0.00000 0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95353 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 -0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 -0.00000 0.00000 0.00000 0.00000 1.95695 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93545 A26 1.84575 -0.00000 0.00000 -0.00001 -0.00001 1.84574 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 -0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 0.00000 0.00000 0.00000 0.00000 2.08157 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06680 A40 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15367 A43 2.22806 -0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 0.00000 0.00000 -0.00000 -0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12355 0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 -0.00000 0.00000 0.00000 0.00000 2.23402 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08145 0.00000 0.00000 -0.00000 -0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 -0.00000 0.00000 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0.00911 D27 -3.08021 -0.00000 0.00000 -0.00001 -0.00001 -3.08021 D28 -0.00797 0.00000 0.00000 0.00000 0.00000 -0.00797 D29 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 0.00000 0.00000 0.00000 0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11924 D35 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16568 0.00000 0.00000 0.00000 0.00000 1.16569 D39 -0.04184 -0.00000 0.00000 0.00001 0.00001 -0.04184 D40 -3.12760 -0.00000 0.00000 0.00001 0.00001 -3.12760 D41 2.00500 0.00000 0.00000 0.00001 0.00001 2.00501 D42 -1.08076 -0.00000 0.00000 0.00001 0.00001 -1.08076 D43 -2.17957 0.00000 0.00000 0.00001 0.00001 -2.17956 D44 1.01786 0.00000 0.00000 0.00001 0.00001 1.01786 D45 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-3.10806 0.00000 0.00000 0.00000 0.00000 -3.10806 D64 0.08536 0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 0.00000 0.00000 -0.00000 -0.00000 3.05060 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00001 0.00001 0.08285 D72 -3.11797 -0.00000 0.00000 0.00001 0.00001 -3.11795 D73 -3.06589 -0.00000 0.00000 0.00000 0.00000 -3.06589 D74 0.01650 -0.00000 0.00000 0.00001 0.00001 0.01650 D75 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D76 3.13505 -0.00000 0.00000 0.00000 0.00000 3.13505 D77 -3.13204 0.00000 0.00000 -0.00001 -0.00001 -3.13205 D78 -0.00019 -0.00000 0.00000 -0.00001 -0.00001 -0.00020 D79 -3.09278 -0.00000 0.00000 -0.00009 -0.00009 -3.09288 D80 0.04962 -0.00000 0.00000 -0.00009 -0.00009 0.04953 D81 0.05910 -0.00000 0.00000 -0.00010 -0.00010 0.05901 D82 -3.08168 -0.00000 0.00000 -0.00010 -0.00010 -3.08178 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00001 -0.00001 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00001 0.00001 3.13672 D94 -0.00361 0.00000 0.00000 0.00001 0.00001 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000407 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-1.945415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200665 5.357079 7.722685 2 9 0 -0.350359 7.417633 1.470799 3 9 0 2.953028 10.149577 4.813945 4 8 0 2.730553 5.925534 5.047790 5 1 0 1.785905 5.732418 4.980426 6 7 0 5.157766 6.088642 1.631110 7 7 0 4.905903 8.150359 2.525086 8 7 0 4.746089 7.199333 3.470532 9 7 0 1.883095 7.727617 8.746275 10 7 0 -0.105897 9.147203 15.942145 11 6 0 5.151215 7.434054 1.443913 12 6 0 4.894573 5.980250 2.920162 13 6 0 4.414751 7.548969 4.827978 14 6 0 2.915078 7.316997 5.135233 15 6 0 2.014600 8.094466 4.123527 16 6 0 1.193854 7.391034 3.236715 17 6 0 0.433576 8.105327 2.323421 18 6 0 0.416594 9.500889 2.307444 19 6 0 1.256322 10.198330 3.160856 20 6 0 2.045548 9.486259 4.024513 21 6 0 2.563456 7.842087 6.471011 22 6 0 2.206572 7.121615 7.593473 23 6 0 1.769044 5.504590 9.340603 24 6 0 1.643043 6.851165 9.725541 25 6 0 1.270528 7.320971 11.068311 26 6 0 1.069349 6.427813 12.128617 27 6 0 0.715268 6.893326 13.384746 28 6 0 0.558082 8.269113 13.595879 29 6 0 0.758961 9.171617 12.542478 30 6 0 1.112287 8.695753 11.291232 31 6 0 0.191956 8.753369 14.890227 32 1 0 5.338777 7.900906 0.486247 33 1 0 4.803981 5.067585 3.491052 34 1 0 1.168699 6.308288 3.199145 35 1 0 -0.299819 9.996126 1.651448 36 1 0 2.577602 8.920121 6.596198 37 1 0 1.618304 4.621555 9.947183 38 1 0 1.190522 5.359515 11.987044 39 1 0 0.561242 6.197745 14.202172 40 1 0 0.636886 10.236153 12.709750 41 1 0 1.269065 9.385419 10.469584 42 1 0 4.668686 8.597158 4.970078 43 1 0 4.999654 6.932038 5.514424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059723 0.000000 3 F 5.656399 5.436223 0.000000 4 O 2.785496 4.951085 4.236356 0.000000 5 H 2.798730 4.440840 4.571781 0.966537 0.000000 6 N 6.810794 5.668453 5.610927 4.194242 4.765948 7 N 6.491206 5.410795 3.612405 4.005749 4.648604 8 N 5.287143 5.479085 3.704560 2.858791 3.632397 9 N 2.601545 7.616887 4.740661 4.200533 4.262849 10 N 9.340492 14.576386 11.584412 11.709465 11.636105 11 C 7.241722 5.501665 4.854195 4.595994 5.169894 12 C 5.541633 5.628147 4.973862 3.035255 3.737636 13 C 4.252750 5.830453 2.983285 2.349549 3.199052 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525687 3.617749 2.362372 2.463963 2.523063 16 C 5.027382 2.346010 3.632067 2.790901 2.478318 17 C 6.310905 1.347013 4.090147 4.177294 3.810402 18 C 7.048326 2.372372 3.624478 5.064293 4.818839 19 C 6.718614 3.629049 2.369366 4.898026 4.851357 20 C 5.545328 4.067068 1.373577 3.767637 3.882333 21 C 2.805988 5.802810 2.867428 2.393043 2.697616 22 C 1.769270 6.641737 4.177503 2.861061 2.989121 23 C 1.680987 8.371704 6.593054 4.419269 4.366158 24 C 2.560208 8.510893 6.059650 4.890892 4.877306 25 C 3.989391 9.733903 7.067454 6.350243 6.312801 26 C 4.673177 10.797426 8.420463 7.290404 7.217594 27 C 6.051892 11.972995 9.437657 8.631503 8.551407 28 C 6.758139 12.188842 9.294852 9.125888 9.064679 29 C 6.313448 11.264508 8.093242 8.402059 8.370624 30 C 5.006580 10.010686 6.888916 7.019506 7.004383 31 C 8.181893 13.496643 10.540606 10.550578 10.481936 32 H 8.287631 5.793891 5.429299 5.613608 6.125592 33 H 4.976723 6.014265 5.568009 2.731046 3.430601 34 H 4.736261 2.554479 4.532870 2.450179 1.971175 35 H 8.039471 2.585308 4.539378 6.106391 5.797546 36 H 3.755838 6.090990 2.197483 3.374687 3.660458 37 H 2.414235 9.140174 7.660982 5.190522 5.092228 38 H 4.382369 10.825968 8.803662 7.130591 7.041749 39 H 6.736333 12.822130 10.463098 9.411840 9.314340 40 H 7.149936 11.628961 8.228957 9.037174 9.019220 41 H 4.963955 9.352692 5.950287 6.595650 6.613803 42 H 4.915901 6.231136 2.319021 3.301510 4.064145 43 H 3.897595 6.723790 3.877100 2.525790 3.471661 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002205 6.929593 6.025718 0.000000 10 N 15.552063 14.357204 13.523206 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005702 15.516792 12 C 1.320105 2.205808 1.345778 6.787185 14.304067 13 C 3.592297 2.430270 1.440379 4.668431 12.104351 14 C 4.337901 3.386848 2.477433 3.777992 11.369489 15 C 4.484972 3.304205 2.947659 4.639145 12.053401 16 C 4.470659 3.855165 3.565080 5.562696 12.891913 17 C 5.183077 4.477098 4.553510 6.595212 13.669168 18 C 5.880440 4.693101 5.039291 6.837665 13.649291 19 C 5.869491 4.232946 4.611763 6.139558 12.896583 20 C 5.192118 3.494931 3.581878 5.041254 12.115016 21 C 5.764518 4.599176 3.765620 2.377565 9.926285 22 C 6.732486 5.833803 4.842916 1.341949 8.896675 23 C 8.441613 7.955580 6.796520 2.303928 7.769453 24 C 8.857456 8.011286 6.991084 1.335947 6.853959 25 C 10.280565 9.321509 8.355870 2.435662 5.383672 26 C 11.270663 10.483993 9.438013 3.713746 4.829004 27 C 12.590920 11.707851 10.706671 4.855438 3.506360 28 C 13.002587 11.894541 11.009382 5.056436 2.591693 29 C 12.161916 10.889823 10.103826 4.214259 3.508035 30 C 10.792631 9.567355 8.752550 2.829883 4.828951 31 C 14.407090 13.246948 12.392118 6.454477 1.162047 32 H 2.151227 2.099159 3.122409 8.955435 16.434187 33 H 2.151071 3.232179 2.132633 6.574550 13.992137 34 H 4.291810 4.220696 3.696665 5.770226 13.117472 35 H 6.712234 5.591926 6.049157 7.761947 14.317203 36 H 6.271095 4.752628 4.175313 2.554845 9.726225 37 H 9.156266 8.851457 7.640352 3.340646 7.706746 38 H 11.113776 10.541419 9.410524 4.073100 5.627620 39 H 13.385497 12.611230 11.562189 5.818472 3.488823 40 H 12.663984 11.238435 10.557982 4.853342 3.490833 41 H 10.203399 8.824228 8.115133 2.468833 5.647671 42 H 4.204826 2.496775 2.051474 4.772345 11.978541 43 H 3.976989 3.229433 2.076833 4.559687 11.819940 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257581 1.548301 0.000000 15 C 4.177898 3.769913 2.560184 1.561687 0.000000 16 C 4.344732 3.973140 3.596004 2.563682 1.398170 17 C 4.845644 4.977203 4.736254 3.832180 2.395859 18 C 5.237760 5.729103 5.113545 4.359839 2.798179 19 C 5.075363 5.575573 4.446807 3.866745 2.434742 20 C 4.529483 4.650660 3.164139 2.587562 1.395654 21 C 5.668748 4.637788 2.492543 1.477722 2.423967 22 C 6.825367 5.510708 3.564639 2.565756 3.608853 23 C 8.804523 7.156622 5.616319 4.720525 5.829720 24 C 9.012901 7.592372 5.670575 4.786021 5.750340 25 C 10.377935 9.017958 6.991414 6.156783 7.027229 26 C 11.482031 9.981397 8.108516 7.287303 8.231202 27 C 12.749647 11.305212 9.345284 8.548283 9.428742 28 C 13.017852 11.747978 9.605654 8.834280 9.585270 29 C 12.061889 10.948839 8.689724 7.934466 8.579955 30 C 10.717952 9.578854 7.348131 6.561048 7.249255 31 C 14.392296 13.156263 10.978681 10.229295 10.939744 32 H 1.081783 3.132121 4.452899 5.275256 4.931270 33 H 3.148258 1.080315 2.845372 3.366176 4.164455 34 H 4.495400 3.750677 3.837870 2.795671 2.181849 35 H 6.026695 6.687197 6.189192 5.445186 3.883816 36 H 5.947934 5.246374 2.895130 2.195066 2.666979 37 H 9.627939 7.871404 6.526571 5.665854 6.792137 38 H 11.452004 9.813951 8.151171 7.331654 8.366239 39 H 13.615046 12.087547 10.225011 9.434122 10.358034 40 H 12.455922 11.492460 9.144154 8.431189 8.955899 41 H 10.017067 9.040644 6.715326 5.953405 6.518804 42 H 3.744260 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765345 1.092668 2.153470 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386485 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541177 4.669924 4.969500 4.268209 2.992805 22 C 4.481019 5.646650 6.066883 5.478800 4.284268 23 C 6.414590 7.601852 8.201515 7.777105 6.647628 24 C 6.526721 7.604413 7.972037 7.378900 6.293445 25 C 7.832285 8.819796 9.068298 8.414704 7.409738 26 C 8.944787 9.967954 10.311417 9.729979 8.716854 27 C 10.171494 11.131092 11.383989 10.758426 9.803413 28 C 10.415734 11.274335 11.356323 10.634808 9.762431 29 C 9.484558 10.279688 10.246051 9.450733 8.620327 30 C 8.159913 9.012817 9.046583 8.269311 7.368926 31 C 11.775572 12.585823 12.606969 11.865873 11.047021 32 H 5.000543 5.241946 5.486765 5.394268 5.087045 33 H 4.300712 5.449008 6.348565 6.246557 5.236241 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395678 2.136477 1.090339 2.177331 3.375226 36 H 3.941953 4.849470 4.837423 3.896304 2.686477 37 H 7.271902 8.465340 9.144267 8.791228 7.676321 38 H 8.983059 10.074624 10.556732 10.065786 9.009050 39 H 11.048320 12.031620 12.345697 11.764288 10.798251 40 H 9.906730 10.604601 10.430585 9.569039 8.830629 41 H 7.503174 8.288343 8.207348 7.353808 6.492459 42 H 4.066170 5.018251 5.097708 4.181060 2.926678 43 H 4.459008 5.692818 6.155335 5.497316 4.179788 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524351 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020052 4.726749 3.019095 2.506616 1.400876 27 C 7.219119 5.984559 4.403876 3.775226 2.420138 28 C 7.414015 6.329545 5.216934 4.262304 2.791981 29 C 6.471983 5.548940 4.971857 3.755162 2.420695 30 C 5.105797 4.165187 3.797342 2.477014 1.401699 31 C 8.794182 7.743637 6.621186 5.691926 4.221626 32 H 6.597217 7.805810 9.843015 10.006245 11.351962 33 H 4.647362 5.272138 6.604473 7.213982 8.658977 34 H 3.873370 4.587898 6.222849 6.566092 7.934713 35 H 6.005532 7.060629 9.142057 8.880116 9.914623 36 H 1.085371 2.089700 4.455488 3.866105 4.926004 37 H 4.832071 3.483720 1.081856 2.240736 2.943591 38 H 6.202800 4.841571 2.712818 2.746669 2.167436 39 H 8.153745 6.872812 5.057084 4.651610 3.403793 40 H 6.954501 6.191975 5.917823 4.623419 3.405013 41 H 4.477265 3.778325 4.072519 2.667565 2.149516 42 H 2.693497 3.888630 6.088792 5.900630 7.096800 43 H 2.770977 3.487076 5.207120 5.385804 6.700993 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792146 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715444 2.449508 1.429646 2.451194 3.715252 32 H 12.487705 13.739117 13.958978 12.959249 11.629389 33 H 9.508166 10.859838 11.418624 10.730032 9.361357 34 H 8.930824 10.212460 10.597631 9.780819 8.437123 35 H 11.152513 12.179001 12.099092 10.973394 9.829061 36 H 6.252526 7.325337 7.314219 6.223259 4.923497 37 H 2.884887 4.218206 5.267043 5.308211 4.319909 38 H 1.084429 2.128852 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397014 3.874970 3.394902 2.145416 1.084123 42 H 8.300962 9.451942 9.560812 8.541499 7.253597 43 H 7.710324 8.960995 9.318007 8.508392 7.182884 31 32 33 34 35 31 C 0.000000 32 H 15.319631 0.000000 33 H 12.837327 4.164441 0.000000 34 H 11.983900 5.223581 3.852250 0.000000 35 H 13.306072 6.127104 7.329628 4.260524 0.000000 36 H 8.631919 6.781916 5.425932 4.510727 5.821331 37 H 6.598488 10.682011 7.213120 6.970167 10.068984 38 H 4.576445 12.487394 9.237109 8.838994 11.425578 39 H 2.672267 14.623686 11.576104 11.020337 13.141149 40 H 2.674153 13.303202 11.360597 10.303522 11.100499 41 H 4.593663 10.882708 8.935280 7.895447 8.977410 42 H 10.884616 4.586777 3.829323 4.541480 6.136485 43 H 10.692843 5.131887 2.758352 4.519491 7.238483 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607807 2.211022 0.000000 39 H 8.326336 4.659044 2.450594 0.000000 40 H 6.547811 6.333931 4.960889 4.306018 0.000000 41 H 4.114837 4.805130 4.303109 4.959283 2.478254 42 H 2.668558 7.062707 8.474536 10.385559 8.879428 43 H 3.314973 6.034999 7.673143 9.783438 9.040113 41 42 43 41 H 0.000000 42 H 6.513320 0.000000 43 H 6.670081 1.782829 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): 0.3167409 0.0585091 0.0553887 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 2805.6461679046 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= 0.000090 -0.000052 0.000030 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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2448 2226. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 6 cycles NFock= 6 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 0.000000257 0.000000086 0.000000181 2 9 -0.000001538 -0.000000483 0.000000733 3 9 -0.000000534 -0.000000158 -0.000000466 4 8 -0.000000549 -0.000000179 0.000000013 5 1 -0.000000539 -0.000000177 0.000000268 6 7 -0.000001725 -0.000000453 -0.000000718 7 7 -0.000000981 -0.000000455 -0.000000795 8 7 -0.000001292 -0.000000321 -0.000000663 9 7 0.000000540 0.000000190 0.000000023 10 7 0.000002526 0.000000844 0.000000534 11 6 -0.000001539 -0.000000484 -0.000000932 12 6 -0.000000725 -0.000000390 -0.000000549 13 6 -0.000000589 -0.000000207 -0.000000627 14 6 -0.000000541 -0.000000142 -0.000000155 15 6 -0.000000783 -0.000000203 -0.000000046 16 6 -0.000001056 -0.000000342 0.000000269 17 6 -0.000001293 -0.000000426 0.000000452 18 6 -0.000001270 -0.000000397 0.000000286 19 6 -0.000001016 -0.000000386 0.000000014 20 6 -0.000000921 -0.000000277 -0.000000088 21 6 -0.000000133 -0.000000076 -0.000000059 22 6 0.000000231 0.000000140 -0.000000081 23 6 0.000000626 0.000000162 0.000000356 24 6 0.000000761 0.000000260 0.000000176 25 6 0.000001193 0.000000372 0.000000329 26 6 0.000001445 0.000000475 0.000000512 27 6 0.000001816 0.000000728 0.000000487 28 6 0.000001856 0.000000660 0.000000457 29 6 0.000001549 0.000000422 0.000000359 30 6 0.000001205 0.000000483 0.000000253 31 6 0.000002343 0.000000632 0.000000167 32 1 -0.000001816 -0.000000594 -0.000000923 33 1 -0.000000966 -0.000000315 -0.000000521 34 1 -0.000001040 -0.000000334 0.000000382 35 1 -0.000001467 -0.000000471 0.000000471 36 1 -0.000000083 -0.000000051 -0.000000254 37 1 0.000000839 0.000000258 0.000000467 38 1 0.000001457 0.000000435 0.000000451 39 1 0.000002064 0.000000679 0.000000552 40 1 0.000001636 0.000000508 0.000000171 41 1 0.000000998 0.000000326 0.000000069 42 1 -0.000000547 -0.000000197 -0.000000787 43 1 -0.000000399 -0.000000144 -0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002526 RMS 0.000000796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000043 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= -2.23D-11 DEPred=-1.95D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.80446437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50500 0.49500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 -0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 -0.00000 0.00000 0.00000 2.56698 R8 2.49464 0.00000 -0.00000 0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 -0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 -0.00000 0.00000 2.54315 R12 2.72192 0.00000 -0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 -0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 -0.00000 0.00000 2.19595 R16 2.04427 0.00000 -0.00000 0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92586 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 -0.00000 0.00000 2.05570 R20 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 0.00000 -0.00000 0.00000 -0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 -0.00000 0.00000 -0.00000 2.64216 R24 2.63740 -0.00000 -0.00000 0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 -0.00000 0.00000 2.62008 R26 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 -0.00000 0.00000 -0.00000 2.63760 R28 2.61840 -0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 -0.00000 -0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 -0.00000 0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 -0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 -0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 0.00000 -0.00000 0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 -0.00000 0.00000 2.04441 R35 2.77894 0.00000 -0.00000 0.00000 -0.00000 2.77894 R36 2.64727 0.00000 0.00000 -0.00000 0.00000 2.64727 R37 2.64883 0.00000 -0.00000 0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 -0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 -0.00000 0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 -0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 -0.00000 -0.00000 -0.00000 2.64867 R43 2.70164 -0.00000 -0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 -0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 A1 1.55443 0.00000 -0.00000 0.00000 0.00000 1.55443 A2 1.90737 0.00000 -0.00000 0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A5 1.91617 -0.00000 -0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 -0.00000 0.00000 2.25323 A8 1.95708 0.00000 -0.00000 0.00000 -0.00000 1.95708 A9 2.01033 -0.00000 -0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 -0.00000 -0.00000 -0.00000 -0.00000 2.21693 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95353 0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 -0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 -0.00000 -0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 -0.00000 0.00000 -0.00000 -0.00000 1.88517 A20 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 -0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00361 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.479964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200645 5.357080 7.722682 2 9 0 -0.350341 7.417655 1.470770 3 9 0 2.953031 10.149578 4.813949 4 8 0 2.730531 5.925536 5.047787 5 1 0 1.785880 5.732426 4.980421 6 7 0 5.157765 6.088629 1.631120 7 7 0 4.905909 8.150348 2.525097 8 7 0 4.746084 7.199322 3.470541 9 7 0 1.883085 7.727618 8.746275 10 7 0 -0.105878 9.147196 15.942155 11 6 0 5.151222 7.434042 1.443925 12 6 0 4.894567 5.980238 2.920172 13 6 0 4.414742 7.548959 4.827986 14 6 0 2.915065 7.316998 5.135232 15 6 0 2.014599 8.094473 4.123521 16 6 0 1.193857 7.391047 3.236699 17 6 0 0.433590 8.105345 2.323400 18 6 0 0.416617 9.500906 2.307424 19 6 0 1.256340 10.198342 3.160844 20 6 0 2.045554 9.486266 4.024509 21 6 0 2.563441 7.842088 6.471010 22 6 0 2.206556 7.121616 7.593472 23 6 0 1.769030 5.504591 9.340602 24 6 0 1.643035 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068313 26 6 0 1.069405 6.427816 12.128632 27 6 0 0.715329 6.893326 13.384763 28 6 0 0.558092 8.269109 13.595886 29 6 0 0.758915 9.171611 12.542472 30 6 0 1.112236 8.695749 11.291223 31 6 0 0.191971 8.753364 14.890236 32 1 0 5.338791 7.900893 0.486260 33 1 0 4.803967 5.067573 3.491061 34 1 0 1.168698 6.308300 3.199127 35 1 0 -0.299787 9.996148 1.651421 36 1 0 2.577590 8.920122 6.596197 37 1 0 1.618285 4.621557 9.947181 38 1 0 1.190623 5.359522 11.987068 39 1 0 0.561348 6.197747 14.202199 40 1 0 0.636799 10.236144 12.709735 41 1 0 1.268970 9.385413 10.469566 42 1 0 4.668682 8.597146 4.970088 43 1 0 4.999636 6.932023 5.514434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059738 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440844 4.571781 0.966537 0.000000 6 N 6.810789 5.668443 5.610932 4.194243 4.765952 7 N 6.491201 5.410786 3.612409 4.005749 4.648607 8 N 5.287137 5.479079 3.704564 2.858792 3.632400 9 N 2.601545 7.616905 4.740660 4.200533 4.262850 10 N 9.340491 14.576422 11.584414 11.709465 11.636108 11 C 7.241717 5.501653 4.854199 4.595994 5.169896 12 C 5.541628 5.628143 4.973866 3.035258 3.737642 13 C 4.252743 5.830450 2.983288 2.349550 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525692 3.617749 2.362372 2.463963 2.523065 16 C 5.027393 2.346010 3.632067 2.790900 2.478322 17 C 6.310917 1.347013 4.090148 4.177294 3.810405 18 C 7.048338 2.372372 3.624478 5.064293 4.818842 19 C 6.718622 3.629049 2.369366 4.898026 4.851358 20 C 5.545332 4.067068 1.373577 3.767637 3.882333 21 C 2.805988 5.802815 2.867427 2.393043 2.697615 22 C 1.769270 6.641750 4.177502 2.861061 2.989122 23 C 1.680987 8.371727 6.593053 4.419269 4.366162 24 C 2.560208 8.510917 6.059648 4.890892 4.877309 25 C 3.989391 9.733930 7.067454 6.350243 6.312804 26 C 4.673176 10.797476 8.420460 7.290404 7.217605 27 C 6.051891 11.973046 9.437655 8.631503 8.551417 28 C 6.758137 12.188875 9.294854 9.125888 9.064682 29 C 6.313447 11.264520 8.093246 8.402059 8.370619 30 C 5.006579 10.010693 6.888920 7.019506 7.004378 31 C 8.181891 13.496677 10.540608 10.550578 10.481938 32 H 8.287626 5.793876 5.429303 5.613607 6.125595 33 H 4.976717 6.014263 5.568013 2.731050 3.430608 34 H 4.736272 2.554480 4.532870 2.450178 1.971180 35 H 8.039485 2.585308 4.539378 6.106391 5.797549 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414236 9.140198 7.660981 5.190522 5.092232 38 H 4.382367 10.826034 8.803655 7.130590 7.041767 39 H 6.736332 12.822194 10.463095 9.411839 9.314354 40 H 7.149936 11.628959 8.228965 9.037174 9.019211 41 H 4.963955 9.352677 5.950295 6.595650 6.613790 42 H 4.915893 6.231133 2.319026 3.301511 4.064145 43 H 3.897583 6.723787 3.877103 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002202 6.929590 6.025714 0.000000 10 N 15.552057 14.357199 13.523199 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516787 12 C 1.320105 2.205808 1.345778 6.787181 14.304059 13 C 3.592297 2.430270 1.440379 4.668425 12.104343 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484970 3.304203 2.947658 4.639152 12.053413 16 C 4.470653 3.855159 3.565075 5.562709 12.891935 17 C 5.183070 4.477091 4.553506 6.595227 13.669197 18 C 5.880434 4.693095 5.039288 6.837680 13.649322 19 C 5.869489 4.232943 4.611762 6.139569 12.896606 20 C 5.192119 3.494931 3.581879 5.041261 12.115029 21 C 5.764518 4.599175 3.765620 2.377565 9.926286 22 C 6.732483 5.833800 4.842912 1.341949 8.896676 23 C 8.441607 7.955573 6.796512 2.303928 7.769451 24 C 8.857451 8.011281 6.991076 1.335947 6.853958 25 C 10.280559 9.321503 8.355862 2.435663 5.383672 26 C 11.270647 10.483977 9.437994 3.713745 4.829004 27 C 12.590905 11.707836 10.706653 4.855438 3.506360 28 C 13.002580 11.894536 11.009375 5.056437 2.591693 29 C 12.161919 10.889828 10.103830 4.214261 3.508034 30 C 10.792635 9.567361 8.752555 2.829886 4.828951 31 C 14.407083 13.246943 12.392111 6.454477 1.162047 32 H 2.151227 2.099160 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574547 13.992128 34 H 4.291801 4.220688 3.696658 5.770239 13.117493 35 H 6.712227 5.591919 6.049153 7.761965 14.317241 36 H 6.271096 4.752629 4.175314 2.554845 9.726227 37 H 9.156259 8.851451 7.640345 3.340646 7.706741 38 H 11.113751 10.541393 9.410494 4.073098 5.627620 39 H 13.385476 12.611209 11.562165 5.818471 3.488823 40 H 12.663993 11.238448 10.557994 4.853345 3.490833 41 H 10.203412 8.824245 8.115150 2.468836 5.647671 42 H 4.204827 2.496776 2.051474 4.772338 11.978532 43 H 3.976989 3.229433 2.076833 4.559677 11.819925 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257582 1.548301 0.000000 15 C 4.177895 3.769914 2.560184 1.561687 0.000000 16 C 4.344724 3.973138 3.596002 2.563682 1.398170 17 C 4.845635 4.977200 4.736251 3.832180 2.395859 18 C 5.237753 5.729101 5.113544 4.359839 2.798179 19 C 5.075360 5.575573 4.446806 3.866745 2.434741 20 C 4.529483 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637789 2.492542 1.477722 2.423970 22 C 6.825364 5.510705 3.564634 2.565756 3.608858 23 C 8.804516 7.156615 5.616309 4.720524 5.829728 24 C 9.012896 7.592366 5.670566 4.786021 5.750348 25 C 10.377930 9.017951 6.991405 6.156783 7.027239 26 C 11.482016 9.981379 8.108494 7.287301 8.231218 27 C 12.749633 11.305195 9.345263 8.548281 9.428758 28 C 13.017847 11.747971 9.605646 8.834280 9.585281 29 C 12.061894 10.948842 8.689728 7.934469 8.579960 30 C 10.717957 9.578859 7.348137 6.561051 7.249259 31 C 14.392292 13.156255 10.978673 10.229296 10.939756 32 H 1.081783 3.132121 4.452899 5.275256 4.931267 33 H 3.148258 1.080315 2.845372 3.366179 4.164457 34 H 4.495390 3.750672 3.837866 2.795669 2.181849 35 H 6.026686 6.687195 6.189190 5.445186 3.883816 36 H 5.947935 5.246376 2.895131 2.195067 2.666980 37 H 9.627933 7.871397 6.526562 5.665854 6.792145 38 H 11.451980 9.813923 8.151137 7.331648 8.366258 39 H 13.615026 12.087524 10.224984 9.434119 10.358053 40 H 12.455934 11.492470 9.144167 8.431193 8.955902 41 H 10.017082 9.040659 6.715345 5.953410 6.518802 42 H 3.744260 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765344 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541181 4.669928 4.969505 4.268212 2.992807 22 C 4.481029 5.646661 6.066894 5.478808 4.284272 23 C 6.414605 7.601870 8.201533 7.777117 6.647635 24 C 6.526737 7.604433 7.972056 7.378913 6.293452 25 C 7.832303 8.819819 9.068321 8.414721 7.409747 26 C 8.944818 9.967995 10.311457 9.730006 8.716868 27 C 10.171525 11.131133 11.384030 10.758454 9.803428 28 C 10.415754 11.274363 11.356351 10.634829 9.762442 29 C 9.484566 10.279698 10.246063 9.450743 8.620334 30 C 8.159919 9.012824 9.046591 8.269318 7.368931 31 C 11.775593 12.585852 12.606999 11.865895 11.047033 32 H 5.000534 5.241934 5.486755 5.394263 5.087044 33 H 4.300712 5.449008 6.348566 6.246558 5.236245 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849473 4.837426 3.896305 2.686478 37 H 7.271918 8.465360 9.144285 8.791240 7.676328 38 H 8.983098 10.074677 10.556782 10.065819 9.009066 39 H 11.048358 12.031671 12.345747 11.764323 10.798269 40 H 9.906731 10.604601 10.430587 9.569043 8.830633 41 H 7.503166 8.288332 8.207338 7.353803 6.492458 42 H 4.066168 5.018249 5.097708 4.181061 2.926680 43 H 4.459005 5.692816 6.155334 5.497316 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020050 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471986 5.548942 4.971856 3.755162 2.420694 30 C 5.105800 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691926 4.221626 32 H 6.597216 7.805807 9.843009 10.006241 11.351957 33 H 4.647364 5.272135 6.604465 7.213975 8.658970 34 H 3.873374 4.587907 6.222865 6.566108 7.934731 35 H 6.005538 7.060641 9.142078 8.880140 9.914651 36 H 1.085371 2.089700 4.455489 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202795 4.841568 2.712818 2.746668 2.167436 39 H 8.153743 6.872810 5.057083 4.651610 3.403793 40 H 6.954506 6.191977 5.917821 4.623419 3.405013 41 H 4.477271 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888624 6.088782 5.900620 7.096790 43 H 2.770975 3.487067 5.207104 5.385789 6.700978 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409282 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715252 32 H 12.487692 13.739104 13.958974 12.959254 11.629394 33 H 9.508146 10.859820 11.418615 10.730034 9.361361 34 H 8.930856 10.212491 10.597651 9.780827 8.437127 35 H 11.152561 12.179051 12.099126 10.973409 9.829071 36 H 6.252523 7.325336 7.314221 6.223264 4.923503 37 H 2.884886 4.218203 5.267038 5.308206 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411392 3.875212 40 H 3.876622 3.411197 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300936 9.451918 9.560803 8.541504 7.253605 43 H 7.710289 8.960963 9.317992 8.508396 7.182890 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837319 4.164441 0.000000 34 H 11.983920 5.223570 3.852248 0.000000 35 H 13.306110 6.127091 7.329627 4.260524 0.000000 36 H 8.631921 6.781917 5.425934 4.510729 5.821335 37 H 6.598484 10.682006 7.213113 6.970184 10.069006 38 H 4.576446 12.487372 9.237079 8.839036 11.425639 39 H 2.672267 14.623668 11.576079 11.020376 13.141211 40 H 2.674152 13.303213 11.360607 10.303521 11.100500 41 H 4.593663 10.882722 8.935294 7.895439 8.977398 42 H 10.884607 4.586778 3.829323 4.541477 6.136484 43 H 10.692828 5.131888 2.758351 4.519487 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607801 2.211023 0.000000 39 H 8.326333 4.659042 2.450595 0.000000 40 H 6.547819 6.333926 4.960889 4.306018 0.000000 41 H 4.114847 4.805126 4.303109 4.959284 2.478254 42 H 2.668560 7.062697 8.474498 10.385528 8.879445 43 H 3.314974 6.034984 7.673091 9.783395 9.040129 41 42 43 41 H 0.000000 42 H 6.513345 0.000000 43 H 6.670106 1.782829 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): 0.3167415 0.0585091 0.0553886 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 2805.6459129786 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1394. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2027 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1394. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1951 1834. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 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 0.000000229 0.000000079 0.000000155 2 9 -0.000001528 -0.000000483 0.000000724 3 9 -0.000000606 -0.000000217 -0.000000477 4 8 -0.000000533 -0.000000180 -0.000000012 5 1 -0.000000541 -0.000000168 0.000000276 6 7 -0.000001483 -0.000000494 -0.000000687 7 7 -0.000001240 -0.000000389 -0.000000832 8 7 -0.000000960 -0.000000332 -0.000000688 9 7 0.000000525 0.000000196 0.000000031 10 7 0.000002537 0.000000843 0.000000528 11 6 -0.000001538 -0.000000509 -0.000000824 12 6 -0.000001135 -0.000000383 -0.000000640 13 6 -0.000000586 -0.000000186 -0.000000624 14 6 -0.000000499 -0.000000178 -0.000000156 15 6 -0.000000790 -0.000000190 -0.000000014 16 6 -0.000001038 -0.000000343 0.000000291 17 6 -0.000001292 -0.000000418 0.000000431 18 6 -0.000001264 -0.000000364 0.000000338 19 6 -0.000001028 -0.000000448 0.000000040 20 6 -0.000000806 -0.000000210 -0.000000149 21 6 -0.000000123 -0.000000035 -0.000000145 22 6 0.000000195 0.000000072 0.000000013 23 6 0.000000676 0.000000207 0.000000323 24 6 0.000000787 0.000000243 0.000000241 25 6 0.000001165 0.000000387 0.000000275 26 6 0.000001453 0.000000461 0.000000453 27 6 0.000001806 0.000000693 0.000000494 28 6 0.000001869 0.000000643 0.000000439 29 6 0.000001573 0.000000458 0.000000334 30 6 0.000001228 0.000000438 0.000000221 31 6 0.000002297 0.000000665 0.000000273 32 1 -0.000001806 -0.000000596 -0.000000919 33 1 -0.000000971 -0.000000316 -0.000000514 34 1 -0.000001048 -0.000000341 0.000000395 35 1 -0.000001477 -0.000000473 0.000000470 36 1 -0.000000083 -0.000000038 -0.000000238 37 1 0.000000839 0.000000261 0.000000436 38 1 0.000001427 0.000000456 0.000000469 39 1 0.000002053 0.000000669 0.000000561 40 1 0.000001643 0.000000516 0.000000173 41 1 0.000001009 0.000000329 0.000000073 42 1 -0.000000541 -0.000000186 -0.000000798 43 1 -0.000000394 -0.000000138 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002537 RMS 0.000000793 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 0.000000018 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= 9.55D-12 DEPred=-1.48D-11 R=-6.45D-01 Trust test=-6.45D-01 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.81881269D-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= 8.86365013D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 0.00000 0.00000 0.00000 0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 0.00000 0.00000 0.00000 0.00000 2.04441 R35 2.77894 0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 0.00000 0.00000 0.00000 2.64883 R38 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64867 -0.00000 0.00000 -0.00000 -0.00000 2.64866 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61637 -0.00000 0.00000 -0.00000 -0.00000 2.61637 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 0.00000 0.00000 0.00000 0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A6 2.11302 -0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 -0.00000 0.00000 -0.00000 -0.00000 2.25323 A8 1.95708 0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 -0.00000 -0.00000 2.01033 A10 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 0.00000 0.00000 1.95354 A16 1.87895 0.00000 0.00000 0.00000 0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 -0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 0.00000 0.00000 2.07202 A31 2.13920 0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A33 2.06355 0.00000 0.00000 0.00000 0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 -0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 -0.00000 0.00000 -0.00000 -0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 -0.00000 0.00000 -0.00000 -0.00000 1.95036 A50 2.09879 0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 -0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 -0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 -0.00000 0.00000 0.00000 0.00000 2.08144 A58 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08080 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 -0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 0.00000 0.00000 -0.00000 -0.00000 -2.86443 D6 -0.76029 -0.00000 0.00000 -0.00000 -0.00000 -0.76030 D7 1.31301 0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 0.00000 0.00000 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0.00000 0.00911 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 0.00000 0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 0.00000 0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 -0.00000 0.00000 0.00000 0.00000 -3.07319 D38 1.16569 0.00000 0.00000 -0.00000 -0.00000 1.16569 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04184 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00000 -0.00000 -2.17956 D44 1.01786 -0.00000 0.00000 -0.00000 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0.00001 0.00001 0.05906 D82 -3.08173 0.00000 0.00000 0.00001 0.00001 -3.08172 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.251734D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200642 5.357081 7.722681 2 9 0 -0.350337 7.417659 1.470764 3 9 0 2.953032 10.149578 4.813950 4 8 0 2.730527 5.925536 5.047786 5 1 0 1.785876 5.732428 4.980421 6 7 0 5.157765 6.088627 1.631122 7 7 0 4.905910 8.150346 2.525099 8 7 0 4.746084 7.199320 3.470543 9 7 0 1.883084 7.727618 8.746275 10 7 0 -0.105875 9.147195 15.942157 11 6 0 5.151223 7.434039 1.443927 12 6 0 4.894565 5.980236 2.920174 13 6 0 4.414740 7.548958 4.827987 14 6 0 2.915062 7.316998 5.135232 15 6 0 2.014599 8.094474 4.123519 16 6 0 1.193857 7.391049 3.236697 17 6 0 0.433593 8.105348 2.323396 18 6 0 0.416620 9.500909 2.307421 19 6 0 1.256343 10.198344 3.160842 20 6 0 2.045555 9.486267 4.024508 21 6 0 2.563438 7.842088 6.471009 22 6 0 2.206553 7.121616 7.593471 23 6 0 1.769029 5.504591 9.340602 24 6 0 1.643034 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068314 26 6 0 1.069414 6.427816 12.128634 27 6 0 0.715339 6.893326 13.384766 28 6 0 0.558094 8.269108 13.595887 29 6 0 0.758907 9.171610 12.542472 30 6 0 1.112227 8.695748 11.291222 31 6 0 0.191974 8.753363 14.890237 32 1 0 5.338793 7.900891 0.486262 33 1 0 4.803965 5.067571 3.491063 34 1 0 1.168697 6.308302 3.199125 35 1 0 -0.299781 9.996152 1.651416 36 1 0 2.577587 8.920122 6.596197 37 1 0 1.618283 4.621557 9.947181 38 1 0 1.190639 5.359522 11.987072 39 1 0 0.561365 6.197748 14.202204 40 1 0 0.636785 10.236143 12.709733 41 1 0 1.268955 9.385412 10.469563 42 1 0 4.668681 8.597145 4.970090 43 1 0 4.999632 6.932021 5.514436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059741 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440845 4.571781 0.966537 0.000000 6 N 6.810787 5.668442 5.610932 4.194243 4.765953 7 N 6.491200 5.410785 3.612410 4.005749 4.648607 8 N 5.287135 5.479078 3.704565 2.858792 3.632400 9 N 2.601545 7.616908 4.740660 4.200533 4.262850 10 N 9.340491 14.576428 11.584415 11.709465 11.636108 11 C 7.241716 5.501651 4.854200 4.595994 5.169897 12 C 5.541626 5.628142 4.973867 3.035258 3.737643 13 C 4.252741 5.830450 2.983289 2.349550 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525694 3.617749 2.362372 2.463963 2.523065 16 C 5.027395 2.346010 3.632067 2.790900 2.478323 17 C 6.310920 1.347013 4.090148 4.177294 3.810406 18 C 7.048340 2.372372 3.624479 5.064292 4.818842 19 C 6.718623 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641752 4.177502 2.861061 2.989122 23 C 1.680987 8.371731 6.593053 4.419269 4.366162 24 C 2.560208 8.510921 6.059649 4.890892 4.877309 25 C 3.989391 9.733936 7.067454 6.350243 6.312804 26 C 4.673176 10.797485 8.420460 7.290404 7.217606 27 C 6.051891 11.973055 9.437655 8.631503 8.551419 28 C 6.758137 12.188881 9.294854 9.125888 9.064682 29 C 6.313447 11.264523 8.093247 8.402059 8.370619 30 C 5.006579 10.010694 6.888921 7.019506 7.004377 31 C 8.181891 13.496683 10.540608 10.550578 10.481938 32 H 8.287625 5.793873 5.429304 5.613607 6.125595 33 H 4.976716 6.014262 5.568014 2.731051 3.430609 34 H 4.736274 2.554480 4.532870 2.450178 1.971182 35 H 8.039487 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414237 9.140202 7.660981 5.190522 5.092233 38 H 4.382367 10.826045 8.803655 7.130590 7.041770 39 H 6.736332 12.822205 10.463094 9.411839 9.314356 40 H 7.149936 11.628959 8.228966 9.037174 9.019209 41 H 4.963955 9.352675 5.950296 6.595650 6.613787 42 H 4.915892 6.231133 2.319026 3.301511 4.064145 43 H 3.897580 6.723786 3.877103 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929589 6.025713 0.000000 10 N 15.552056 14.357198 13.523197 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516786 12 C 1.320105 2.205808 1.345778 6.787180 14.304057 13 C 3.592297 2.430270 1.440379 4.668424 12.104341 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484970 3.304202 2.947658 4.639154 12.053415 16 C 4.470652 3.855157 3.565074 5.562712 12.891938 17 C 5.183069 4.477090 4.553505 6.595231 13.669203 18 C 5.880433 4.693094 5.039287 6.837684 13.649328 19 C 5.869489 4.232943 4.611761 6.139572 12.896610 20 C 5.192119 3.494931 3.581879 5.041262 12.115031 21 C 5.764518 4.599175 3.765620 2.377565 9.926286 22 C 6.732482 5.833799 4.842911 1.341949 8.896676 23 C 8.441605 7.955572 6.796510 2.303928 7.769450 24 C 8.857449 8.011280 6.991075 1.335947 6.853958 25 C 10.280558 9.321502 8.355861 2.435663 5.383672 26 C 11.270644 10.483974 9.437991 3.713745 4.829004 27 C 12.590903 11.707834 10.706650 4.855438 3.506360 28 C 13.002579 11.894535 11.009373 5.056437 2.591693 29 C 12.161919 10.889829 10.103831 4.214261 3.508034 30 C 10.792636 9.567362 8.752556 2.829886 4.828951 31 C 14.407082 13.246942 12.392110 6.454477 1.162047 32 H 2.151227 2.099160 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574545 13.992126 34 H 4.291800 4.220686 3.696657 5.770241 13.117496 35 H 6.712226 5.591918 6.049152 7.761969 14.317248 36 H 6.271096 4.752629 4.175314 2.554845 9.726227 37 H 9.156258 8.851449 7.640343 3.340646 7.706741 38 H 11.113747 10.541388 9.410489 4.073098 5.627620 39 H 13.385473 12.611205 11.562161 5.818471 3.488823 40 H 12.663995 11.238450 10.557995 4.853345 3.490832 41 H 10.203414 8.824248 8.115153 2.468837 5.647671 42 H 4.204827 2.496776 2.051474 4.772337 11.978530 43 H 3.976989 3.229433 2.076833 4.559675 11.819922 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548301 0.000000 15 C 4.177895 3.769914 2.560184 1.561687 0.000000 16 C 4.344723 3.973137 3.596001 2.563682 1.398170 17 C 4.845633 4.977200 4.736251 3.832180 2.395859 18 C 5.237751 5.729101 5.113544 4.359839 2.798179 19 C 5.075359 5.575573 4.446806 3.866745 2.434741 20 C 4.529483 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637789 2.492542 1.477722 2.423971 22 C 6.825364 5.510705 3.564633 2.565756 3.608860 23 C 8.804515 7.156613 5.616308 4.720524 5.829730 24 C 9.012895 7.592364 5.670564 4.786021 5.750350 25 C 10.377929 9.017949 6.991404 6.156783 7.027241 26 C 11.482014 9.981376 8.108490 7.287300 8.231221 27 C 12.749631 11.305192 9.345260 8.548281 9.428761 28 C 13.017846 11.747969 9.605644 8.834280 9.585283 29 C 12.061894 10.948842 8.689729 7.934469 8.579962 30 C 10.717958 9.578859 7.348137 6.561051 7.249260 31 C 14.392291 13.156254 10.978671 10.229295 10.939758 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164458 34 H 4.495388 3.750671 3.837865 2.795669 2.181849 35 H 6.026684 6.687194 6.189190 5.445186 3.883816 36 H 5.947935 5.246376 2.895132 2.195067 2.666981 37 H 9.627931 7.871395 6.526561 5.665854 6.792147 38 H 11.451976 9.813918 8.151131 7.331648 8.366261 39 H 13.615023 12.087520 10.224979 9.434119 10.358057 40 H 12.455936 11.492472 9.144169 8.431194 8.955902 41 H 10.017084 9.040661 6.715348 5.953410 6.518802 42 H 3.744261 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765344 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541182 4.669929 4.969505 4.268213 2.992807 22 C 4.481031 5.646663 6.066896 5.478809 4.284273 23 C 6.414608 7.601874 8.201537 7.777119 6.647636 24 C 6.526740 7.604437 7.972060 7.378915 6.293454 25 C 7.832306 8.819823 9.068326 8.414724 7.409749 26 C 8.944823 9.968002 10.311464 9.730011 8.716871 27 C 10.171530 11.131140 11.384038 10.758459 9.803431 28 C 10.415758 11.274368 11.356356 10.634832 9.762444 29 C 9.484568 10.279700 10.246066 9.450746 8.620335 30 C 8.159920 9.012825 9.046593 8.269319 7.368932 31 C 11.775597 12.585857 12.607005 11.865899 11.047035 32 H 5.000532 5.241932 5.486753 5.394263 5.087044 33 H 4.300712 5.449007 6.348566 6.246558 5.236245 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849474 4.837427 3.896306 2.686478 37 H 7.271921 8.465364 9.144289 8.791243 7.676329 38 H 8.983105 10.074686 10.556791 10.065825 9.009069 39 H 11.048365 12.031680 12.345756 11.764328 10.798272 40 H 9.906731 10.604601 10.430587 9.569044 8.830633 41 H 7.503165 8.288331 8.207337 7.353803 6.492458 42 H 4.066168 5.018249 5.097707 4.181060 2.926680 43 H 4.459005 5.692815 6.155334 5.497316 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105801 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597216 7.805807 9.843008 10.006240 11.351957 33 H 4.647364 5.272135 6.604463 7.213973 8.658968 34 H 3.873375 4.587909 6.222868 6.566110 7.934734 35 H 6.005539 7.060644 9.142082 8.880144 9.914657 36 H 1.085371 2.089700 4.455489 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712818 2.746668 2.167436 39 H 8.153743 6.872810 5.057083 4.651610 3.403793 40 H 6.954507 6.191977 5.917821 4.623419 3.405013 41 H 4.477272 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888623 6.088780 5.900619 7.096789 43 H 2.770974 3.487065 5.207101 5.385787 6.700975 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487690 13.739102 13.958974 12.959255 11.629395 33 H 9.508143 10.859816 11.418613 10.730034 9.361361 34 H 8.930861 10.212497 10.597654 9.780828 8.437128 35 H 11.152570 12.179060 12.099133 10.973412 9.829073 36 H 6.252523 7.325336 7.314221 6.223265 4.923503 37 H 2.884886 4.218203 5.267038 5.308205 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300932 9.451915 9.560801 8.541505 7.253606 43 H 7.710283 8.960958 9.317989 8.508396 7.182890 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837316 4.164441 0.000000 34 H 11.983923 5.223568 3.852247 0.000000 35 H 13.306116 6.127090 7.329627 4.260524 0.000000 36 H 8.631921 6.781917 5.425934 4.510729 5.821335 37 H 6.598483 10.682005 7.213110 6.970187 10.069010 38 H 4.576445 12.487368 9.237073 8.839043 11.425649 39 H 2.672267 14.623665 11.576074 11.020382 13.141222 40 H 2.674152 13.303215 11.360607 10.303521 11.100501 41 H 4.593662 10.882724 8.935295 7.895437 8.977397 42 H 10.884605 4.586778 3.829323 4.541476 6.136484 43 H 10.692825 5.131888 2.758350 4.519486 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607800 2.211024 0.000000 39 H 8.326333 4.659042 2.450595 0.000000 40 H 6.547820 6.333925 4.960889 4.306018 0.000000 41 H 4.114848 4.805125 4.303109 4.959284 2.478254 42 H 2.668560 7.062695 8.474492 10.385523 8.879447 43 H 3.314975 6.034981 7.673083 9.783388 9.040131 41 42 43 41 H 0.000000 42 H 6.513348 0.000000 43 H 6.670110 1.782829 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): 0.3167416 0.0585090 0.0553886 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 2805.6458812847 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.chk" B after Tr= -0.000007 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3040. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 903 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3341 2671. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 4 cycles NFock= 4 Conv=0.58D-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 0.000000221 0.000000067 0.000000183 2 9 -0.000001528 -0.000000485 0.000000728 3 9 -0.000000579 -0.000000197 -0.000000450 4 8 -0.000000523 -0.000000165 -0.000000009 5 1 -0.000000555 -0.000000175 0.000000276 6 7 -0.000001477 -0.000000479 -0.000000694 7 7 -0.000001245 -0.000000379 -0.000000843 8 7 -0.000000951 -0.000000336 -0.000000671 9 7 0.000000513 0.000000169 0.000000078 10 7 0.000002549 0.000000827 0.000000489 11 6 -0.000001535 -0.000000536 -0.000000821 12 6 -0.000001146 -0.000000380 -0.000000660 13 6 -0.000000591 -0.000000195 -0.000000616 14 6 -0.000000492 -0.000000183 -0.000000188 15 6 -0.000000777 -0.000000241 -0.000000002 16 6 -0.000001041 -0.000000343 0.000000281 17 6 -0.000001287 -0.000000396 0.000000434 18 6 -0.000001271 -0.000000384 0.000000339 19 6 -0.000001053 -0.000000410 0.000000015 20 6 -0.000000817 -0.000000220 -0.000000164 21 6 -0.000000118 -0.000000040 -0.000000141 22 6 0.000000188 0.000000052 0.000000050 23 6 0.000000676 0.000000229 0.000000305 24 6 0.000000789 0.000000263 0.000000218 25 6 0.000001171 0.000000382 0.000000269 26 6 0.000001472 0.000000472 0.000000399 27 6 0.000001827 0.000000558 0.000000461 28 6 0.000001886 0.000000611 0.000000377 29 6 0.000001593 0.000000538 0.000000220 30 6 0.000001237 0.000000397 0.000000179 31 6 0.000002227 0.000000760 0.000000520 32 1 -0.000001806 -0.000000595 -0.000000917 33 1 -0.000000971 -0.000000317 -0.000000509 34 1 -0.000001049 -0.000000339 0.000000399 35 1 -0.000001470 -0.000000477 0.000000474 36 1 -0.000000085 -0.000000021 -0.000000239 37 1 0.000000845 0.000000279 0.000000421 38 1 0.000001418 0.000000470 0.000000478 39 1 0.000002044 0.000000664 0.000000584 40 1 0.000001641 0.000000541 0.000000190 41 1 0.000001008 0.000000324 0.000000092 42 1 -0.000000540 -0.000000177 -0.000000797 43 1 -0.000000395 -0.000000136 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002549 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000009 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 Trust test= 0.00D+00 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00089 0.00272 0.00373 0.00517 0.00675 Eigenvalues --- 0.01144 0.01493 0.01565 0.01717 0.01793 Eigenvalues --- 0.01801 0.01851 0.01969 0.02074 0.02082 Eigenvalues --- 0.02114 0.02126 0.02139 0.02148 0.02181 Eigenvalues --- 0.02185 0.02191 0.02211 0.02220 0.02282 Eigenvalues --- 0.02414 0.02432 0.02485 0.02509 0.02516 Eigenvalues --- 0.02582 0.03887 0.04892 0.04989 0.05379 Eigenvalues --- 0.05514 0.06256 0.06794 0.07053 0.07437 Eigenvalues --- 0.07756 0.08535 0.09319 0.11359 0.12780 Eigenvalues --- 0.14997 0.15694 0.15729 0.15875 0.15996 Eigenvalues --- 0.16001 0.16005 0.16014 0.16061 0.16151 Eigenvalues --- 0.16220 0.16363 0.19064 0.21648 0.22075 Eigenvalues --- 0.22675 0.22989 0.23294 0.23714 0.23816 Eigenvalues --- 0.23835 0.24145 0.24276 0.24813 0.24963 Eigenvalues --- 0.25107 0.25313 0.25863 0.26325 0.26433 Eigenvalues --- 0.27670 0.28647 0.32106 0.33810 0.34288 Eigenvalues --- 0.34453 0.34644 0.34981 0.35244 0.35356 Eigenvalues --- 0.35364 0.35377 0.35452 0.35564 0.35842 Eigenvalues --- 0.35926 0.36056 0.36548 0.36572 0.40006 Eigenvalues --- 0.40406 0.40823 0.41423 0.42142 0.42568 Eigenvalues --- 0.43334 0.44112 0.44892 0.45741 0.45933 Eigenvalues --- 0.46699 0.46781 0.47006 0.48070 0.48898 Eigenvalues --- 0.49760 0.50655 0.51925 0.52365 0.52660 Eigenvalues --- 0.53593 0.54096 0.54574 0.55836 0.57259 Eigenvalues --- 0.60139 0.66605 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-4.90704780D-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= 8.86365013D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 0.00000 0.00000 0.00000 0.00000 3.17660 R3 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R4 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R5 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 -0.00000 0.00000 -0.00000 -0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 0.00000 0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 0.00000 0.00000 2.72192 R13 2.53592 0.00000 0.00000 -0.00000 -0.00000 2.53592 R14 2.52457 -0.00000 0.00000 0.00000 0.00000 2.52457 R15 2.19595 -0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 -0.00000 0.00000 -0.00000 -0.00000 2.92587 R19 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 0.00000 0.00000 0.00000 0.00000 2.06484 R21 2.95116 0.00000 0.00000 0.00000 0.00000 2.95116 R22 2.79249 0.00000 0.00000 0.00000 0.00000 2.79249 R23 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 -0.00000 0.00000 -0.00000 -0.00000 2.61840 R29 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 R30 2.58818 -0.00000 0.00000 -0.00000 -0.00000 2.58818 R31 2.60917 0.00000 0.00000 0.00000 0.00000 2.60917 R32 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64702 0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64867 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 -0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 0.00000 0.00000 0.00000 0.00000 1.90908 A18 1.92255 0.00000 0.00000 0.00000 0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 0.00000 0.00000 0.00000 0.00000 1.93544 A26 1.84575 -0.00000 0.00000 -0.00000 -0.00000 1.84575 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A29 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 A30 2.07202 -0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 0.00000 0.00000 0.00000 0.00000 2.13920 A32 2.07050 0.00000 0.00000 -0.00000 -0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12860 0.00000 0.00000 -0.00000 -0.00000 2.12860 A36 2.08157 -0.00000 0.00000 -0.00000 -0.00000 2.08157 A37 2.05898 -0.00000 0.00000 0.00000 0.00000 2.05898 A38 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A39 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 A40 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15367 -0.00000 0.00000 -0.00000 -0.00000 2.15367 A43 2.22806 -0.00000 0.00000 0.00000 0.00000 2.22806 A44 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 -0.00000 -0.00000 2.09879 A51 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A52 1.99488 0.00000 0.00000 0.00000 0.00000 1.99488 A53 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A54 2.18780 0.00000 0.00000 0.00000 0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A58 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A59 2.10974 -0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A62 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A63 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A67 2.08803 -0.00000 0.00000 0.00000 0.00000 2.08803 A68 2.09440 0.00000 0.00000 -0.00000 -0.00000 2.09440 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A71 2.07954 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A72 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A73 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 0.00000 0.00000 0.00000 0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 0.00000 0.00000 0.00000 0.00000 -2.86443 D6 -0.76030 -0.00000 0.00000 0.00000 0.00000 -0.76030 D7 1.31301 -0.00000 0.00000 -0.00000 -0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 -0.00000 0.00000 -0.00000 -0.00000 -0.03726 D20 1.78168 -0.00000 0.00000 -0.00000 -0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 -0.00000 -0.00000 -0.33353 D22 -2.41287 -0.00000 0.00000 -0.00000 -0.00000 -2.41287 D23 -1.31344 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00911 D27 -3.08021 -0.00000 0.00000 -0.00000 -0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 0.00000 0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 -0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16569 0.00000 0.00000 -0.00000 -0.00000 1.16569 D39 -0.04184 0.00000 0.00000 0.00000 0.00000 -0.04184 D40 -3.12760 -0.00000 0.00000 0.00000 0.00000 -3.12760 D41 2.00500 0.00000 0.00000 0.00000 0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17956 0.00000 0.00000 0.00000 0.00000 -2.17956 D44 1.01786 0.00000 0.00000 0.00000 0.00000 1.01786 D45 0.10032 -0.00000 0.00000 -0.00000 -0.00000 0.10032 D46 -3.03404 0.00000 0.00000 -0.00000 -0.00000 -3.03404 D47 -1.94737 -0.00000 0.00000 -0.00000 -0.00000 -1.94737 D48 1.20146 -0.00000 0.00000 -0.00000 -0.00000 1.20146 D49 2.23809 -0.00000 0.00000 -0.00000 -0.00000 2.23809 D50 -0.89627 0.00000 0.00000 -0.00000 -0.00000 -0.89627 D51 -3.10972 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D52 -0.02717 -0.00000 0.00000 -0.00000 -0.00000 -0.02717 D53 -0.02177 -0.00000 0.00000 -0.00000 -0.00000 -0.02177 D54 3.06078 0.00000 0.00000 0.00000 0.00000 3.06078 D55 0.05296 -0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 0.00000 0.00000 0.07048 D59 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D60 -0.05413 -0.00000 0.00000 -0.00000 -0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13903 D63 -3.10806 -0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 0.00000 0.00000 0.08536 D65 0.08471 0.00000 0.00000 0.00000 0.00000 0.08471 D66 -3.00506 0.00000 0.00000 0.00000 0.00000 -3.00506 D67 -0.03660 -0.00000 0.00000 -0.00000 -0.00000 -0.03660 D68 3.05061 -0.00000 0.00000 -0.00000 -0.00000 3.05060 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06273 D70 -0.04073 -0.00000 0.00000 -0.00000 -0.00000 -0.04073 D71 0.08284 -0.00000 0.00000 0.00000 0.00000 0.08284 D72 -3.11796 0.00000 0.00000 0.00000 0.00000 -3.11796 D73 -3.06589 -0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 -0.00000 0.00000 0.00000 0.00000 0.01650 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D78 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09282 0.00000 0.00000 0.00000 0.00000 -3.09282 D80 0.04958 0.00000 0.00000 0.00000 0.00000 0.04958 D81 0.05906 0.00000 0.00000 0.00000 0.00000 0.05906 D82 -3.08172 0.00000 0.00000 0.00000 0.00000 -3.08172 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 -0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13515 D87 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00361 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.518735D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7693 -DE/DX = 0.0 ! ! R2 R(1,23) 1.681 -DE/DX = 0.0 ! ! R3 R(2,17) 1.347 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3736 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9665 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4064 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3584 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3201 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3505 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3199 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3458 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4404 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3419 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3359 -DE/DX = 0.0 ! ! R15 R(10,31) 1.162 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0818 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5483 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0878 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0927 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5617 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4777 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3982 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3957 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3865 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0837 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3958 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3856 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0903 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3696 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3807 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0854 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4062 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0819 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4705 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4009 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4017 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3856 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0844 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4007 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4016 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4296 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3845 -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) 89.0621 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2842 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4114 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3141 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7885 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0674 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1004 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1322 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1834 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2707 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5444 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3014 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0206 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6779 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.9293 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.656 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.3821 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.1538 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0125 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6952 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.2471 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.125 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1205 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.8148 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.8928 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.7536 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.9276 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.9809 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.0172 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.7177 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.567 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6312 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2329 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7446 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9597 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.2654 -DE/DX = 0.0 ! ! A37 A(17,18,35) 117.9709 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.6932 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.4192 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.0941 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.4755 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.3964 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.6585 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0068 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.3335 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7576 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4962 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.6707 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7476 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2518 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9996 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.2982 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3475 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3519 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5881 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1539 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.258 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5743 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8791 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5462 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6892 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.278 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0328 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.2032 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8607 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9361 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6355 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0002 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3643 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6398 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1486 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2116 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0126 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9834 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3528 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5165 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0941 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7622 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.1198 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -43.5617 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 75.23 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1228 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6876 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2884 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7956 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2667 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.0712 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0882 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.4849 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3684 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7113 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 177.945 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -2.1347 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.0829 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.1099 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.2472 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.2548 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.5524 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.4152 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5222 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.4831 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.4567 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9291 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.8058 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.6103 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -172.7405 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.4558 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.1281 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.0021 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.6648 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.081 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.7889 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.3973 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.1984 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.8782 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -61.9229 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.8798 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.319 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.7477 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.8377 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.5759 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.8387 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.2331 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.3522 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.1741 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.5568 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.2475 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.3698 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.0342 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.1019 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.8255 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.0384 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7884 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.1013 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.0363 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8534 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.0789 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.8906 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.8534 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.1772 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0968 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.7868 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.4818 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.3338 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.7464 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.646 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.6623 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.9452 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1832 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.625 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4529 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.0111 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.2056 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.8406 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.384 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.5698 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8287 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4154 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1251 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6309 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8432 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0861 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1117 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9591 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.041 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9682 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7206 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2066 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0578 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9586 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8695 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1141 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.071 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9679 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9454 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0157 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0145 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9429 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9465 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200642 5.357081 7.722681 2 9 0 -0.350337 7.417659 1.470764 3 9 0 2.953032 10.149578 4.813950 4 8 0 2.730527 5.925536 5.047786 5 1 0 1.785876 5.732428 4.980421 6 7 0 5.157765 6.088627 1.631122 7 7 0 4.905910 8.150346 2.525099 8 7 0 4.746084 7.199320 3.470543 9 7 0 1.883084 7.727618 8.746275 10 7 0 -0.105875 9.147195 15.942157 11 6 0 5.151223 7.434039 1.443927 12 6 0 4.894565 5.980236 2.920174 13 6 0 4.414740 7.548958 4.827987 14 6 0 2.915062 7.316998 5.135232 15 6 0 2.014599 8.094474 4.123519 16 6 0 1.193857 7.391049 3.236697 17 6 0 0.433593 8.105348 2.323396 18 6 0 0.416620 9.500909 2.307421 19 6 0 1.256343 10.198344 3.160842 20 6 0 2.045555 9.486267 4.024508 21 6 0 2.563438 7.842088 6.471009 22 6 0 2.206553 7.121616 7.593471 23 6 0 1.769029 5.504591 9.340602 24 6 0 1.643034 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068314 26 6 0 1.069414 6.427816 12.128634 27 6 0 0.715339 6.893326 13.384766 28 6 0 0.558094 8.269108 13.595887 29 6 0 0.758907 9.171610 12.542472 30 6 0 1.112227 8.695748 11.291222 31 6 0 0.191974 8.753363 14.890237 32 1 0 5.338793 7.900891 0.486262 33 1 0 4.803965 5.067571 3.491063 34 1 0 1.168697 6.308302 3.199125 35 1 0 -0.299781 9.996152 1.651416 36 1 0 2.577587 8.920122 6.596197 37 1 0 1.618283 4.621557 9.947181 38 1 0 1.190639 5.359522 11.987072 39 1 0 0.561365 6.197748 14.202204 40 1 0 0.636785 10.236143 12.709733 41 1 0 1.268955 9.385412 10.469563 42 1 0 4.668681 8.597145 4.970090 43 1 0 4.999632 6.932021 5.514436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059741 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440845 4.571781 0.966537 0.000000 6 N 6.810787 5.668442 5.610932 4.194243 4.765953 7 N 6.491200 5.410785 3.612410 4.005749 4.648607 8 N 5.287135 5.479078 3.704565 2.858792 3.632400 9 N 2.601545 7.616908 4.740660 4.200533 4.262850 10 N 9.340491 14.576428 11.584415 11.709465 11.636108 11 C 7.241716 5.501651 4.854200 4.595994 5.169897 12 C 5.541626 5.628142 4.973867 3.035258 3.737643 13 C 4.252741 5.830450 2.983289 2.349550 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525694 3.617749 2.362372 2.463963 2.523065 16 C 5.027395 2.346010 3.632067 2.790900 2.478323 17 C 6.310920 1.347013 4.090148 4.177294 3.810406 18 C 7.048340 2.372372 3.624479 5.064292 4.818842 19 C 6.718623 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641752 4.177502 2.861061 2.989122 23 C 1.680987 8.371731 6.593053 4.419269 4.366162 24 C 2.560208 8.510921 6.059649 4.890892 4.877309 25 C 3.989391 9.733936 7.067454 6.350243 6.312804 26 C 4.673176 10.797485 8.420460 7.290404 7.217606 27 C 6.051891 11.973055 9.437655 8.631503 8.551419 28 C 6.758137 12.188881 9.294854 9.125888 9.064682 29 C 6.313447 11.264523 8.093247 8.402059 8.370619 30 C 5.006579 10.010694 6.888921 7.019506 7.004377 31 C 8.181891 13.496683 10.540608 10.550578 10.481938 32 H 8.287625 5.793873 5.429304 5.613607 6.125595 33 H 4.976716 6.014262 5.568014 2.731051 3.430609 34 H 4.736274 2.554480 4.532870 2.450178 1.971182 35 H 8.039487 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414237 9.140202 7.660981 5.190522 5.092233 38 H 4.382367 10.826045 8.803655 7.130590 7.041770 39 H 6.736332 12.822205 10.463094 9.411839 9.314356 40 H 7.149936 11.628959 8.228966 9.037174 9.019209 41 H 4.963955 9.352675 5.950296 6.595650 6.613787 42 H 4.915892 6.231133 2.319026 3.301511 4.064145 43 H 3.897580 6.723786 3.877103 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929589 6.025713 0.000000 10 N 15.552056 14.357198 13.523197 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516786 12 C 1.320105 2.205808 1.345778 6.787180 14.304057 13 C 3.592297 2.430270 1.440379 4.668424 12.104341 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484970 3.304202 2.947658 4.639154 12.053415 16 C 4.470652 3.855157 3.565074 5.562712 12.891938 17 C 5.183069 4.477090 4.553505 6.595231 13.669203 18 C 5.880433 4.693094 5.039287 6.837684 13.649328 19 C 5.869489 4.232943 4.611761 6.139572 12.896610 20 C 5.192119 3.494931 3.581879 5.041262 12.115031 21 C 5.764518 4.599175 3.765620 2.377565 9.926286 22 C 6.732482 5.833799 4.842911 1.341949 8.896676 23 C 8.441605 7.955572 6.796510 2.303928 7.769450 24 C 8.857449 8.011280 6.991075 1.335947 6.853958 25 C 10.280558 9.321502 8.355861 2.435663 5.383672 26 C 11.270644 10.483974 9.437991 3.713745 4.829004 27 C 12.590903 11.707834 10.706650 4.855438 3.506360 28 C 13.002579 11.894535 11.009373 5.056437 2.591693 29 C 12.161919 10.889829 10.103831 4.214261 3.508034 30 C 10.792636 9.567362 8.752556 2.829886 4.828951 31 C 14.407082 13.246942 12.392110 6.454477 1.162047 32 H 2.151227 2.099160 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574545 13.992126 34 H 4.291800 4.220686 3.696657 5.770241 13.117496 35 H 6.712226 5.591918 6.049152 7.761969 14.317248 36 H 6.271096 4.752629 4.175314 2.554845 9.726227 37 H 9.156258 8.851449 7.640343 3.340646 7.706741 38 H 11.113747 10.541388 9.410489 4.073098 5.627620 39 H 13.385473 12.611205 11.562161 5.818471 3.488823 40 H 12.663995 11.238450 10.557995 4.853345 3.490832 41 H 10.203414 8.824248 8.115153 2.468837 5.647671 42 H 4.204827 2.496776 2.051474 4.772337 11.978530 43 H 3.976989 3.229433 2.076833 4.559675 11.819922 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548301 0.000000 15 C 4.177895 3.769914 2.560184 1.561687 0.000000 16 C 4.344723 3.973137 3.596001 2.563682 1.398170 17 C 4.845633 4.977200 4.736251 3.832180 2.395859 18 C 5.237751 5.729101 5.113544 4.359839 2.798179 19 C 5.075359 5.575573 4.446806 3.866745 2.434741 20 C 4.529483 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637789 2.492542 1.477722 2.423971 22 C 6.825364 5.510705 3.564633 2.565756 3.608860 23 C 8.804515 7.156613 5.616308 4.720524 5.829730 24 C 9.012895 7.592364 5.670564 4.786021 5.750350 25 C 10.377929 9.017949 6.991404 6.156783 7.027241 26 C 11.482014 9.981376 8.108490 7.287300 8.231221 27 C 12.749631 11.305192 9.345260 8.548281 9.428761 28 C 13.017846 11.747969 9.605644 8.834280 9.585283 29 C 12.061894 10.948842 8.689729 7.934469 8.579962 30 C 10.717958 9.578859 7.348137 6.561051 7.249260 31 C 14.392291 13.156254 10.978671 10.229295 10.939758 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164458 34 H 4.495388 3.750671 3.837865 2.795669 2.181849 35 H 6.026684 6.687194 6.189190 5.445186 3.883816 36 H 5.947935 5.246376 2.895132 2.195067 2.666981 37 H 9.627931 7.871395 6.526561 5.665854 6.792147 38 H 11.451976 9.813918 8.151131 7.331648 8.366261 39 H 13.615023 12.087520 10.224979 9.434119 10.358057 40 H 12.455936 11.492472 9.144169 8.431194 8.955902 41 H 10.017084 9.040661 6.715348 5.953410 6.518802 42 H 3.744261 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765344 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541182 4.669929 4.969505 4.268213 2.992807 22 C 4.481031 5.646663 6.066896 5.478809 4.284273 23 C 6.414608 7.601874 8.201537 7.777119 6.647636 24 C 6.526740 7.604437 7.972060 7.378915 6.293454 25 C 7.832306 8.819823 9.068326 8.414724 7.409749 26 C 8.944823 9.968002 10.311464 9.730011 8.716871 27 C 10.171530 11.131140 11.384038 10.758459 9.803431 28 C 10.415758 11.274368 11.356356 10.634832 9.762444 29 C 9.484568 10.279700 10.246066 9.450746 8.620335 30 C 8.159920 9.012825 9.046593 8.269319 7.368932 31 C 11.775597 12.585857 12.607005 11.865899 11.047035 32 H 5.000532 5.241932 5.486753 5.394263 5.087044 33 H 4.300712 5.449007 6.348566 6.246558 5.236245 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849474 4.837427 3.896306 2.686478 37 H 7.271921 8.465364 9.144289 8.791243 7.676329 38 H 8.983105 10.074686 10.556791 10.065825 9.009069 39 H 11.048365 12.031680 12.345756 11.764328 10.798272 40 H 9.906731 10.604601 10.430587 9.569044 8.830633 41 H 7.503165 8.288331 8.207337 7.353803 6.492458 42 H 4.066168 5.018249 5.097707 4.181060 2.926680 43 H 4.459005 5.692815 6.155334 5.497316 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105801 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597216 7.805807 9.843008 10.006240 11.351957 33 H 4.647364 5.272135 6.604463 7.213973 8.658968 34 H 3.873375 4.587909 6.222868 6.566110 7.934734 35 H 6.005539 7.060644 9.142082 8.880144 9.914657 36 H 1.085371 2.089700 4.455489 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712818 2.746668 2.167436 39 H 8.153743 6.872810 5.057083 4.651610 3.403793 40 H 6.954507 6.191977 5.917821 4.623419 3.405013 41 H 4.477272 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888623 6.088780 5.900619 7.096789 43 H 2.770974 3.487065 5.207101 5.385787 6.700975 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487690 13.739102 13.958974 12.959255 11.629395 33 H 9.508143 10.859816 11.418613 10.730034 9.361361 34 H 8.930861 10.212497 10.597654 9.780828 8.437128 35 H 11.152570 12.179060 12.099133 10.973412 9.829073 36 H 6.252523 7.325336 7.314221 6.223265 4.923503 37 H 2.884886 4.218203 5.267038 5.308205 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300932 9.451915 9.560801 8.541505 7.253606 43 H 7.710283 8.960958 9.317989 8.508396 7.182890 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837316 4.164441 0.000000 34 H 11.983923 5.223568 3.852247 0.000000 35 H 13.306116 6.127090 7.329627 4.260524 0.000000 36 H 8.631921 6.781917 5.425934 4.510729 5.821335 37 H 6.598483 10.682005 7.213110 6.970187 10.069010 38 H 4.576445 12.487368 9.237073 8.839043 11.425649 39 H 2.672267 14.623665 11.576074 11.020382 13.141222 40 H 2.674152 13.303215 11.360607 10.303521 11.100501 41 H 4.593662 10.882724 8.935295 7.895437 8.977397 42 H 10.884605 4.586778 3.829323 4.541476 6.136484 43 H 10.692825 5.131888 2.758350 4.519486 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607800 2.211024 0.000000 39 H 8.326333 4.659042 2.450595 0.000000 40 H 6.547820 6.333925 4.960889 4.306018 0.000000 41 H 4.114848 4.805125 4.303109 4.959284 2.478254 42 H 2.668560 7.062695 8.474492 10.385523 8.879447 43 H 3.314975 6.034981 7.673083 9.783388 9.040131 41 42 43 41 H 0.000000 42 H 6.513348 0.000000 43 H 6.670110 1.782829 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): 0.3167416 0.0585090 0.0553886 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11944 -24.79435 -24.78993 -19.27132 -14.49948 Alpha occ. eigenvalues -- -14.44201 -14.43016 -14.41416 -14.39846 -10.35105 Alpha occ. eigenvalues -- -10.34109 -10.32144 -10.32125 -10.32000 -10.31306 Alpha occ. eigenvalues -- -10.30922 -10.30529 -10.29999 -10.29800 -10.29368 Alpha occ. eigenvalues -- -10.28547 -10.28517 -10.27614 -10.27384 -10.27304 Alpha occ. eigenvalues -- -10.26994 -10.26531 -10.25222 -10.24249 -10.21489 Alpha occ. eigenvalues -- -8.08670 -6.02337 -6.01968 -6.01799 -1.25274 Alpha occ. eigenvalues -- -1.24174 -1.12302 -1.10566 -1.03690 -0.94804 Alpha occ. eigenvalues -- -0.94325 -0.91740 -0.89675 -0.87925 -0.86965 Alpha occ. eigenvalues -- -0.86555 -0.83486 -0.80136 -0.80018 -0.77192 Alpha occ. eigenvalues -- -0.76172 -0.74545 -0.69591 -0.68512 -0.65802 Alpha occ. eigenvalues -- -0.65524 -0.63876 -0.62982 -0.62570 -0.61544 Alpha occ. eigenvalues -- -0.60194 -0.58834 -0.57130 -0.56733 -0.55123 Alpha occ. eigenvalues -- -0.54345 -0.53530 -0.52254 -0.51344 -0.51248 Alpha occ. eigenvalues -- -0.49751 -0.48816 -0.48159 -0.47705 -0.47426 Alpha occ. eigenvalues -- -0.47335 -0.46021 -0.45909 -0.45319 -0.44926 Alpha occ. eigenvalues -- -0.44206 -0.43891 -0.43429 -0.42940 -0.42702 Alpha occ. eigenvalues -- -0.42303 -0.40480 -0.40129 -0.38922 -0.38789 Alpha occ. eigenvalues -- -0.38634 -0.38116 -0.37236 -0.36124 -0.35660 Alpha occ. eigenvalues -- -0.35082 -0.33993 -0.33832 -0.32958 -0.32604 Alpha occ. eigenvalues -- -0.30930 -0.30014 -0.29219 -0.28380 -0.27173 Alpha occ. eigenvalues -- -0.26551 -0.24356 -0.19451 Alpha virt. eigenvalues -- -0.15653 -0.07463 -0.02474 -0.01474 0.00294 Alpha virt. eigenvalues -- 0.00810 0.01138 0.01779 0.03115 0.03625 Alpha virt. eigenvalues -- 0.05463 0.06877 0.08870 0.10227 0.10598 Alpha virt. eigenvalues -- 0.11206 0.12233 0.13223 0.14250 0.14398 Alpha virt. eigenvalues -- 0.15348 0.15707 0.16111 0.16939 0.17305 Alpha virt. eigenvalues -- 0.17894 0.17940 0.18178 0.18691 0.19499 Alpha virt. eigenvalues -- 0.20390 0.20795 0.21213 0.22395 0.22607 Alpha virt. eigenvalues -- 0.23373 0.24417 0.25135 0.26134 0.27156 Alpha virt. eigenvalues -- 0.27642 0.28989 0.29720 0.30582 0.30959 Alpha virt. eigenvalues -- 0.32600 0.33031 0.34764 0.35172 0.35751 Alpha virt. eigenvalues -- 0.36589 0.37841 0.38841 0.40351 0.40556 Alpha virt. eigenvalues -- 0.41691 0.43712 0.45033 0.45896 0.47450 Alpha virt. eigenvalues -- 0.48225 0.48922 0.49519 0.50219 0.50509 Alpha virt. eigenvalues -- 0.51047 0.52098 0.52731 0.53785 0.54154 Alpha virt. eigenvalues -- 0.54379 0.54618 0.55303 0.55477 0.56142 Alpha virt. eigenvalues -- 0.56727 0.57043 0.57941 0.58347 0.58541 Alpha virt. eigenvalues -- 0.59269 0.59633 0.60029 0.60121 0.60610 Alpha virt. eigenvalues -- 0.61249 0.62071 0.62495 0.62883 0.63103 Alpha virt. eigenvalues -- 0.64524 0.64888 0.65508 0.65948 0.66318 Alpha virt. eigenvalues -- 0.66860 0.67323 0.67517 0.67931 0.68931 Alpha virt. eigenvalues -- 0.70578 0.71039 0.71337 0.71961 0.72705 Alpha virt. eigenvalues -- 0.72975 0.73540 0.74408 0.75141 0.76223 Alpha virt. eigenvalues -- 0.76673 0.77678 0.77996 0.78207 0.79013 Alpha virt. eigenvalues -- 0.79483 0.79803 0.80269 0.80734 0.81061 Alpha virt. eigenvalues -- 0.82522 0.82953 0.83749 0.84081 0.84120 Alpha virt. eigenvalues -- 0.84667 0.85310 0.86434 0.86854 0.87123 Alpha virt. eigenvalues -- 0.87516 0.88273 0.88696 0.89144 0.89594 Alpha virt. eigenvalues -- 0.90625 0.90786 0.91145 0.92298 0.93089 Alpha virt. eigenvalues -- 0.93499 0.94566 0.95139 0.95608 0.97216 Alpha virt. eigenvalues -- 0.98046 0.98808 0.99585 1.00206 1.01377 Alpha virt. eigenvalues -- 1.02328 1.03281 1.04783 1.06094 1.06955 Alpha virt. eigenvalues -- 1.08424 1.10504 1.11820 1.12140 1.13477 Alpha virt. eigenvalues -- 1.13807 1.15763 1.16798 1.17181 1.18715 Alpha virt. eigenvalues -- 1.19994 1.20810 1.22090 1.23272 1.23449 Alpha virt. eigenvalues -- 1.24538 1.24753 1.25640 1.26195 1.28296 Alpha virt. eigenvalues -- 1.28457 1.30260 1.30653 1.31178 1.31671 Alpha virt. eigenvalues -- 1.32175 1.33614 1.35009 1.35744 1.36143 Alpha virt. eigenvalues -- 1.37009 1.37170 1.37695 1.38070 1.38806 Alpha virt. eigenvalues -- 1.39668 1.40647 1.41762 1.42566 1.43084 Alpha virt. eigenvalues -- 1.44238 1.45085 1.46207 1.46985 1.47653 Alpha virt. eigenvalues -- 1.48166 1.49456 1.50176 1.50515 1.50921 Alpha virt. eigenvalues -- 1.52079 1.52332 1.53872 1.54393 1.55674 Alpha virt. eigenvalues -- 1.58264 1.58957 1.62166 1.63341 1.64727 Alpha virt. eigenvalues -- 1.66726 1.67439 1.69198 1.70975 1.72344 Alpha virt. eigenvalues -- 1.73545 1.75111 1.76340 1.76871 1.77639 Alpha virt. eigenvalues -- 1.78539 1.78917 1.79683 1.80540 1.81436 Alpha virt. eigenvalues -- 1.82190 1.82585 1.83584 1.84013 1.85141 Alpha virt. eigenvalues -- 1.85949 1.87792 1.88497 1.88958 1.89426 Alpha virt. eigenvalues -- 1.90191 1.91853 1.92097 1.92556 1.92802 Alpha virt. eigenvalues -- 1.93580 1.93672 1.95577 1.95814 1.96613 Alpha virt. eigenvalues -- 1.96686 1.97442 1.97665 1.98904 2.00188 Alpha virt. eigenvalues -- 2.00897 2.01672 2.03152 2.03547 2.04083 Alpha virt. eigenvalues -- 2.05503 2.05895 2.06546 2.07365 2.07903 Alpha virt. eigenvalues -- 2.09143 2.10351 2.10952 2.11450 2.12240 Alpha virt. eigenvalues -- 2.13386 2.13586 2.15248 2.16497 2.17637 Alpha virt. eigenvalues -- 2.19441 2.20779 2.22790 2.23583 2.25171 Alpha virt. eigenvalues -- 2.25479 2.26294 2.27315 2.28352 2.28752 Alpha virt. eigenvalues -- 2.28872 2.30213 2.31122 2.31309 2.32152 Alpha virt. eigenvalues -- 2.32749 2.33482 2.34977 2.36072 2.37632 Alpha virt. eigenvalues -- 2.38226 2.39494 2.40036 2.40340 2.41080 Alpha virt. eigenvalues -- 2.43147 2.43741 2.44294 2.44746 2.45682 Alpha virt. eigenvalues -- 2.47835 2.48101 2.49056 2.49902 2.50179 Alpha virt. eigenvalues -- 2.50567 2.51817 2.52444 2.53419 2.53583 Alpha virt. eigenvalues -- 2.55507 2.56275 2.57874 2.59142 2.60234 Alpha virt. eigenvalues -- 2.60507 2.61078 2.62369 2.63216 2.63943 Alpha virt. eigenvalues -- 2.64449 2.65005 2.65262 2.66750 2.67353 Alpha virt. eigenvalues -- 2.67781 2.68916 2.70489 2.70924 2.71829 Alpha virt. eigenvalues -- 2.72877 2.75336 2.77171 2.77903 2.78645 Alpha virt. eigenvalues -- 2.81510 2.82489 2.83418 2.83882 2.84040 Alpha virt. eigenvalues -- 2.85780 2.88284 2.89893 2.91758 2.94910 Alpha virt. eigenvalues -- 2.96264 2.97443 2.98547 2.99476 3.05504 Alpha virt. eigenvalues -- 3.05928 3.07817 3.08162 3.10390 3.13534 Alpha virt. eigenvalues -- 3.15566 3.17643 3.19272 3.20195 3.22070 Alpha virt. eigenvalues -- 3.26526 3.27610 3.31748 3.34262 3.37211 Alpha virt. eigenvalues -- 3.40073 3.42588 3.42932 3.45738 3.46071 Alpha virt. eigenvalues -- 3.49728 3.52523 3.53071 3.58383 3.68845 Alpha virt. eigenvalues -- 3.80762 3.84984 3.96137 4.04912 4.05904 Alpha virt. eigenvalues -- 4.07219 4.10409 4.13199 4.14498 4.16552 Alpha virt. eigenvalues -- 4.16851 4.18859 4.20112 4.24226 4.24745 Alpha virt. eigenvalues -- 4.30291 4.33830 4.35813 4.39892 4.43324 Alpha virt. eigenvalues -- 4.44036 4.44707 4.48770 4.55055 4.64061 Alpha virt. eigenvalues -- 4.66318 4.72807 4.80139 4.92106 5.22451 Alpha virt. eigenvalues -- 5.49914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.169941 -0.000000 -0.000003 0.022579 -0.000942 0.000000 2 F -0.000000 9.113243 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.158970 0.000010 0.000001 -0.000000 4 O 0.022579 0.000000 0.000010 8.205076 0.290663 -0.000062 5 H -0.000942 0.000000 0.000001 0.290663 0.371329 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000062 0.000004 6.775710 7 N 0.000000 0.000000 -0.000049 0.000116 0.000001 -0.069985 8 N -0.000028 -0.000000 -0.000399 -0.002567 -0.000199 -0.076157 9 N -0.075024 -0.000000 -0.000007 0.000240 0.000006 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000007 0.000007 0.000001 0.451025 12 C 0.000002 -0.000000 -0.000010 0.003964 -0.000340 0.505773 13 C -0.000035 0.000000 -0.003642 -0.068464 0.008227 0.005714 14 C -0.001960 -0.000021 -0.002105 0.200687 -0.025193 -0.000048 15 C 0.000891 0.004457 -0.063721 -0.035931 -0.006196 -0.000099 16 C -0.000034 -0.042636 0.002017 -0.003954 0.004922 -0.000215 17 C -0.000010 0.272371 0.000167 0.000873 0.000018 -0.000011 18 C 0.000001 -0.042938 0.001827 -0.000007 -0.000031 0.000000 19 C -0.000002 0.004090 -0.038655 -0.000078 0.000005 0.000001 20 C -0.000071 0.000029 0.235881 0.002487 0.000389 0.000011 21 C -0.073288 0.000000 -0.003113 -0.056952 -0.003652 -0.000001 22 C 0.267957 0.000000 0.000886 -0.007653 0.001197 0.000000 23 C 0.320449 0.000000 0.000000 0.000651 -0.000145 0.000000 24 C -0.071196 0.000000 -0.000000 0.000025 -0.000002 0.000000 25 C 0.001746 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000120 -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 0.000130 -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 -0.040820 33 H 0.000036 -0.000000 0.000000 0.004503 -0.000170 -0.029316 34 H -0.000061 -0.000922 -0.000016 0.006613 0.001269 0.000003 35 H -0.000000 0.000393 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004109 -0.000000 0.019565 0.002640 -0.000033 -0.000000 37 H -0.026923 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000013 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 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-0.006470 -0.009881 -0.000166 -0.000157 -0.011016 0.000000 25 C -0.004462 -0.034843 0.002610 0.002780 -0.038673 0.000000 26 C 0.002191 0.375114 -0.026365 0.000444 0.004143 0.000000 27 C 0.000074 -0.028565 0.381035 0.003681 0.000421 -0.000000 28 C 0.000001 0.003309 -0.038255 -0.039107 0.003440 0.000000 29 C 0.000001 0.000488 0.003589 0.381592 -0.031500 -0.000000 30 C -0.000151 0.004011 0.000522 -0.026620 0.378932 -0.000000 31 C 0.000000 -0.000193 -0.005006 -0.005142 -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 -0.000085 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 0.000072 0.000365 37 H 0.425579 0.002533 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002533 0.516418 -0.003995 0.000014 -0.000122 0.000000 39 H -0.000002 -0.003995 0.501972 -0.000121 0.000014 0.000000 40 H 0.000000 0.000014 -0.000121 0.503529 -0.003946 0.000000 41 H -0.000007 -0.000122 0.000014 -0.003946 0.504387 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.483591 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.016730 43 1 S 0.000995 2 F -0.000000 3 F 0.000162 4 O -0.001381 5 H -0.000284 6 N 0.000116 7 N 0.002458 8 N -0.036186 9 N -0.000024 10 N 0.000000 11 C -0.000206 12 C -0.001005 13 C 0.387994 14 C -0.040002 15 C 0.005753 16 C 0.000001 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000017 21 C -0.002621 22 C 0.001054 23 C -0.000003 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 0.001042 34 H -0.000006 35 H -0.000000 36 H 0.000125 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.016730 43 H 0.496995 Mulliken charges: 1 1 S 0.460539 2 F -0.308066 3 F -0.321581 4 O -0.566966 5 H 0.359349 6 N -0.521464 7 N -0.286924 8 N -0.303630 9 N -0.493580 10 N -0.526133 11 C 0.185835 12 C 0.285820 13 C -0.072075 14 C 0.145013 15 C -0.012800 16 C -0.241704 17 C 0.347871 18 C -0.247850 19 C -0.211025 20 C 0.286999 21 C -0.056777 22 C 0.041929 23 C -0.344363 24 C 0.290902 25 C 0.047763 26 C -0.150121 27 C -0.113791 28 C 0.037382 29 C -0.107629 30 C -0.132972 31 C 0.286240 32 H 0.168192 33 H 0.193644 34 H 0.160428 35 H 0.143794 36 H 0.221475 37 H 0.239573 38 H 0.171588 39 H 0.183648 40 H 0.182550 41 H 0.178782 42 H 0.198402 43 H 0.201732 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.460539 2 F -0.308066 3 F -0.321581 4 O -0.207618 6 N -0.521464 7 N -0.286924 8 N -0.303630 9 N -0.493580 10 N -0.526133 11 C 0.354027 12 C 0.479464 13 C 0.328059 14 C 0.145013 15 C -0.012800 16 C -0.081277 17 C 0.347871 18 C -0.104056 19 C -0.211025 20 C 0.286999 21 C 0.164698 22 C 0.041929 23 C -0.104789 24 C 0.290902 25 C 0.047763 26 C 0.021467 27 C 0.069858 28 C 0.037382 29 C 0.074921 30 C 0.045810 31 C 0.286240 Electronic spatial extent (au): = 101861.7464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7385 Y= -11.0882 Z= 8.7422 Tot= 14.1393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8754 YY= -343.5144 ZZ= -152.5123 XY= -8.0846 XZ= 44.5348 YZ= -26.6793 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.0920 YY= -117.5471 ZZ= 73.4551 XY= -8.0846 XZ= 44.5348 YZ= -26.6793 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1149.4879 YYY= -6002.0698 ZZZ= -4854.7864 XYY= -549.1404 XXY= -1394.9008 XXZ= -1137.0826 XZZ= 127.3120 YZZ= -2136.3202 YYZ= -2018.3159 XYZ= 230.9056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7815.4749 YYYY= -85042.1247 ZZZZ= -107119.0895 XXXY= -8331.2291 XXXZ= -5381.5221 YYYX= -10581.4475 YYYZ= -38181.1069 ZZZX= -381.5554 ZZZY= -49745.8036 XXYY= -12409.7787 XXZZ= -12285.9618 YYZZ= -34540.1774 XXYZ= -8932.2035 YYXZ= -758.5324 ZZXY= 418.6232 N-N= 2.805645881285D+03 E-N=-9.715544860441D+03 KE= 1.740979461615D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RPBE1PBE\6-31G(d,p)\C21H13F2N5 O1S1\JACOL\29-Mar-2023\0\\# PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=methanol)\\gaussian input\\0,1\S,2.20 06418043,5.3570805062,7.7226810566\F,-0.3503374442,7.4176591096,1.4707 643252\F,2.9530317126,10.1495780974,4.8139500372\O,2.7305266288,5.9255 361772,5.047786205\H,1.7858762503,5.7324277874,4.980420599\N,5.1577645 977,6.0886269244,1.6311224887\N,4.9059101972,8.1503457669,2.5250985289 \N,4.7460835248,7.1993200012,3.4705427902\N,1.883083553,7.7276184192,8 .746274549\N,-0.1058745626,9.1471950213,15.9421565525\C,5.1512234718,7 .4340394684,1.4439266796\C,4.8945652539,5.9802360598,2.9201738856\C,4. 4147396649,7.5489578629,4.8279871411\C,2.9150621782,7.3169978054,5.135 2315266\C,2.0145986249,8.0944742511,4.1235192419\C,1.193857471,7.39104 86754,3.2366965199\C,0.433592913,8.1053476325,2.3233964589\C,0.4166203 234,9.5009091137,2.3074205075\C,1.2563432053,10.1983435123,3.160842336 \C,2.0455551288,9.4862671911,4.0245078905\C,2.5634379051,7.8420884673, 6.4710094772\C,2.2065534921,7.1216163546,7.5934714263\C,1.7690286274,5 .5045909411,9.3406015401\C,1.6430338647,6.8511660823,9.7255408898\C,1. 2705267746,7.3209710425,11.0683136428\C,1.0694136103,6.4278157835,12.1 286343531\C,0.7153391374,6.8933262812,13.3847663732\C,0.5580937565,8.2 691084008,13.5958870713\C,0.7589071706,9.1716100355,12.5424716196\C,1. 1122274719,8.6957483836,11.291222342\C,0.1919739024,8.7533627001,14.89 02370134\H,5.3387931807,7.9008907747,0.4862617987\H,4.8039647891,5.067 5711912,3.4910628706\H,1.1686974732,6.3083022141,3.1991245171\H,-0.299 7813016,9.99615205,1.651416222\H,2.5775873643,8.92012236,6.5961969561\ H,1.6182832972,4.6215567576,9.9471813121\H,1.1906389562,5.3595224335,1 1.9870716177\H,0.561365043,6.1977475204,14.2022037107\H,0.6367850765,1 0.2361425171,12.7097333015\H,1.2689552839,9.3854116263,10.4695629848\H ,4.6686811923,8.5971447292,4.9700897494\H,4.9996324351,6.9320209699,5. 5144358908\\Version=ES64L-G16RevA.03\HF=-1753.1029155\RMSD=5.790e-09\R MSF=7.925e-07\Dipole=0.2905632,-4.3624451,3.4394458\Quadrupole=32.7813 291,-87.3933654,54.6120364,-6.0106663,33.1105062,-19.8353731\PG=C01 [X (C21H13F2N5O1S1)]\\@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 1 days 6 hours 13 minutes 3.2 seconds. Elapsed time: 0 days 7 hours 33 minutes 49.5 seconds. File lengths (MBytes): RWF= 353 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 29 14:19:22 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/6-31G(d,p) Fr eq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-13,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-20190.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.2006418043,5.3570805062,7.7226810566 F,0,-0.3503374442,7.4176591096,1.4707643252 F,0,2.9530317126,10.1495780974,4.8139500372 O,0,2.7305266288,5.9255361772,5.047786205 H,0,1.7858762503,5.7324277874,4.980420599 N,0,5.1577645977,6.0886269244,1.6311224887 N,0,4.9059101972,8.1503457669,2.5250985289 N,0,4.7460835248,7.1993200012,3.4705427902 N,0,1.883083553,7.7276184192,8.746274549 N,0,-0.1058745626,9.1471950213,15.9421565525 C,0,5.1512234718,7.4340394684,1.4439266796 C,0,4.8945652539,5.9802360598,2.9201738856 C,0,4.4147396649,7.5489578629,4.8279871411 C,0,2.9150621782,7.3169978054,5.1352315266 C,0,2.0145986249,8.0944742511,4.1235192419 C,0,1.193857471,7.3910486754,3.2366965199 C,0,0.433592913,8.1053476325,2.3233964589 C,0,0.4166203234,9.5009091137,2.3074205075 C,0,1.2563432053,10.1983435123,3.160842336 C,0,2.0455551288,9.4862671911,4.0245078905 C,0,2.5634379051,7.8420884673,6.4710094772 C,0,2.2065534921,7.1216163546,7.5934714263 C,0,1.7690286274,5.5045909411,9.3406015401 C,0,1.6430338647,6.8511660823,9.7255408898 C,0,1.2705267746,7.3209710425,11.0683136428 C,0,1.0694136103,6.4278157835,12.1286343531 C,0,0.7153391374,6.8933262812,13.3847663732 C,0,0.5580937565,8.2691084008,13.5958870713 C,0,0.7589071706,9.1716100355,12.5424716196 C,0,1.1122274719,8.6957483836,11.291222342 C,0,0.1919739024,8.7533627001,14.8902370134 H,0,5.3387931807,7.9008907747,0.4862617987 H,0,4.8039647891,5.0675711912,3.4910628706 H,0,1.1686974732,6.3083022141,3.1991245171 H,0,-0.2997813016,9.99615205,1.651416222 H,0,2.5775873643,8.92012236,6.5961969561 H,0,1.6182832972,4.6215567576,9.9471813121 H,0,1.1906389562,5.3595224335,11.9870716177 H,0,0.561365043,6.1977475204,14.2022037107 H,0,0.6367850765,10.2361425171,12.7097333015 H,0,1.2689552839,9.3854116263,10.4695629848 H,0,4.6686811923,8.5971447292,4.9700897494 H,0,4.9996324351,6.9320209699,5.5144358908 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7693 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.681 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.347 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3736 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9665 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4064 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3584 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3201 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3505 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3199 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3458 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4404 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3419 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3359 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.162 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0818 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0803 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5483 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0878 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0927 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5617 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4777 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3982 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3957 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3865 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0837 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3958 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3856 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0903 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3696 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3807 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0854 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4062 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0819 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4705 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4009 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4017 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3856 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0844 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4007 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0843 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4016 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4296 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3845 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0845 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 89.0621 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.2842 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.4114 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.3141 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7885 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.0674 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.1004 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.1322 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.1834 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2707 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5444 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3014 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.0206 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.6779 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 111.9293 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.656 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.3821 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.1538 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.0125 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6952 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 105.2471 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.125 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.1205 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.8148 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.8928 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 105.7536 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.9276 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.9809 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.0172 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.7177 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.567 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.6312 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.2329 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.7446 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.9597 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 119.2654 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 117.9709 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.6932 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 118.4192 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.0941 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.4755 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 123.3964 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.6585 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.0068 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.3335 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.7576 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.4962 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.6707 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.7476 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2518 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.9996 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.2982 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.3475 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.3519 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5881 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.1539 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.258 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.5743 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.8791 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.5462 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.6892 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.278 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 120.0328 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.2032 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.8607 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.9361 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.6355 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 120.0002 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.3643 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6398 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.1486 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2116 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0126 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9834 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3528 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.5165 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0941 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7622 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -164.1198 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -43.5617 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 75.23 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1228 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6876 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.2884 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.7956 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.2667 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.0712 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0882 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.4849 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.3684 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.7113 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 177.945 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -2.1347 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.0829 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -19.1099 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -138.2472 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.2548 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 163.5524 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 44.4152 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5222 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.4831 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.4567 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.9291 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.8058 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -55.6103 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -172.7405 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.4558 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 64.1281 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -53.0021 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -54.6648 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.081 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 66.7889 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.3973 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.1984 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.8782 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -61.9229 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -124.8798 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.319 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 5.7477 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -173.8377 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -111.5759 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 68.8387 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 128.2331 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -51.3522 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.1741 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.5568 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.2475 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.3698 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.0342 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.1019 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.8255 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.0384 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.7884 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.1013 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.0363 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.8534 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.0789 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.8906 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.8534 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -172.1772 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.0968 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 174.7868 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.4818 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.3338 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.7464 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -178.646 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.6623 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.9452 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.1832 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.625 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.4529 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) -0.0111 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -177.2056 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 2.8406 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.384 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.5698 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8287 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.4154 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1251 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.6309 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8432 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0861 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1117 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9591 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.041 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9682 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.7206 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2066 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0578 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9586 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8695 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1141 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.071 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9679 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9454 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) 0.0157 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0145 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9429 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9465 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.018 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200642 5.357081 7.722681 2 9 0 -0.350337 7.417659 1.470764 3 9 0 2.953032 10.149578 4.813950 4 8 0 2.730527 5.925536 5.047786 5 1 0 1.785876 5.732428 4.980421 6 7 0 5.157765 6.088627 1.631122 7 7 0 4.905910 8.150346 2.525099 8 7 0 4.746084 7.199320 3.470543 9 7 0 1.883084 7.727618 8.746275 10 7 0 -0.105875 9.147195 15.942157 11 6 0 5.151223 7.434039 1.443927 12 6 0 4.894565 5.980236 2.920174 13 6 0 4.414740 7.548958 4.827987 14 6 0 2.915062 7.316998 5.135232 15 6 0 2.014599 8.094474 4.123519 16 6 0 1.193857 7.391049 3.236697 17 6 0 0.433593 8.105348 2.323396 18 6 0 0.416620 9.500909 2.307421 19 6 0 1.256343 10.198344 3.160842 20 6 0 2.045555 9.486267 4.024508 21 6 0 2.563438 7.842088 6.471009 22 6 0 2.206553 7.121616 7.593471 23 6 0 1.769029 5.504591 9.340602 24 6 0 1.643034 6.851166 9.725541 25 6 0 1.270527 7.320971 11.068314 26 6 0 1.069414 6.427816 12.128634 27 6 0 0.715339 6.893326 13.384766 28 6 0 0.558094 8.269108 13.595887 29 6 0 0.758907 9.171610 12.542472 30 6 0 1.112227 8.695748 11.291222 31 6 0 0.191974 8.753363 14.890237 32 1 0 5.338793 7.900891 0.486262 33 1 0 4.803965 5.067571 3.491063 34 1 0 1.168697 6.308302 3.199125 35 1 0 -0.299781 9.996152 1.651416 36 1 0 2.577587 8.920122 6.596197 37 1 0 1.618283 4.621557 9.947181 38 1 0 1.190639 5.359522 11.987072 39 1 0 0.561365 6.197748 14.202204 40 1 0 0.636785 10.236143 12.709733 41 1 0 1.268955 9.385412 10.469563 42 1 0 4.668681 8.597145 4.970090 43 1 0 4.999632 6.932021 5.514436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059741 0.000000 3 F 5.656398 5.436223 0.000000 4 O 2.785495 4.951085 4.236357 0.000000 5 H 2.798733 4.440845 4.571781 0.966537 0.000000 6 N 6.810787 5.668442 5.610932 4.194243 4.765953 7 N 6.491200 5.410785 3.612410 4.005749 4.648607 8 N 5.287135 5.479078 3.704565 2.858792 3.632400 9 N 2.601545 7.616908 4.740660 4.200533 4.262850 10 N 9.340491 14.576428 11.584415 11.709465 11.636108 11 C 7.241716 5.501651 4.854200 4.595994 5.169897 12 C 5.541626 5.628142 4.973867 3.035258 3.737643 13 C 4.252741 5.830450 2.983289 2.349550 3.199053 14 C 3.323638 4.909306 2.850995 1.406366 1.951894 15 C 4.525694 3.617749 2.362372 2.463963 2.523065 16 C 5.027395 2.346010 3.632067 2.790900 2.478323 17 C 6.310920 1.347013 4.090148 4.177294 3.810406 18 C 7.048340 2.372372 3.624479 5.064292 4.818842 19 C 6.718623 3.629048 2.369366 4.898026 4.851358 20 C 5.545333 4.067069 1.373577 3.767637 3.882333 21 C 2.805988 5.802816 2.867427 2.393043 2.697615 22 C 1.769270 6.641752 4.177502 2.861061 2.989122 23 C 1.680987 8.371731 6.593053 4.419269 4.366162 24 C 2.560208 8.510921 6.059649 4.890892 4.877309 25 C 3.989391 9.733936 7.067454 6.350243 6.312804 26 C 4.673176 10.797485 8.420460 7.290404 7.217606 27 C 6.051891 11.973055 9.437655 8.631503 8.551419 28 C 6.758137 12.188881 9.294854 9.125888 9.064682 29 C 6.313447 11.264523 8.093247 8.402059 8.370619 30 C 5.006579 10.010694 6.888921 7.019506 7.004377 31 C 8.181891 13.496683 10.540608 10.550578 10.481938 32 H 8.287625 5.793873 5.429304 5.613607 6.125595 33 H 4.976716 6.014262 5.568014 2.731051 3.430609 34 H 4.736274 2.554480 4.532870 2.450178 1.971182 35 H 8.039487 2.585308 4.539378 6.106391 5.797550 36 H 3.755838 6.090993 2.197481 3.374687 3.660456 37 H 2.414237 9.140202 7.660981 5.190522 5.092233 38 H 4.382367 10.826045 8.803655 7.130590 7.041770 39 H 6.736332 12.822205 10.463094 9.411839 9.314356 40 H 7.149936 11.628959 8.228966 9.037174 9.019209 41 H 4.963955 9.352675 5.950296 6.595650 6.613787 42 H 4.915892 6.231133 2.319026 3.301511 4.064145 43 H 3.897580 6.723786 3.877103 2.525790 3.471660 6 7 8 9 10 6 N 0.000000 7 N 2.261263 0.000000 8 N 2.187827 1.350503 0.000000 9 N 8.002201 6.929589 6.025713 0.000000 10 N 15.552056 14.357198 13.523197 7.599465 0.000000 11 C 1.358389 1.319926 2.080001 8.005699 15.516786 12 C 1.320105 2.205808 1.345778 6.787180 14.304057 13 C 3.592297 2.430270 1.440379 4.668424 12.104341 14 C 4.337901 3.386848 2.477433 3.777992 11.369490 15 C 4.484970 3.304202 2.947658 4.639154 12.053415 16 C 4.470652 3.855157 3.565074 5.562712 12.891938 17 C 5.183069 4.477090 4.553505 6.595231 13.669203 18 C 5.880433 4.693094 5.039287 6.837684 13.649328 19 C 5.869489 4.232943 4.611761 6.139572 12.896610 20 C 5.192119 3.494931 3.581879 5.041262 12.115031 21 C 5.764518 4.599175 3.765620 2.377565 9.926286 22 C 6.732482 5.833799 4.842911 1.341949 8.896676 23 C 8.441605 7.955572 6.796510 2.303928 7.769450 24 C 8.857449 8.011280 6.991075 1.335947 6.853958 25 C 10.280558 9.321502 8.355861 2.435663 5.383672 26 C 11.270644 10.483974 9.437991 3.713745 4.829004 27 C 12.590903 11.707834 10.706650 4.855438 3.506360 28 C 13.002579 11.894535 11.009373 5.056437 2.591693 29 C 12.161919 10.889829 10.103831 4.214261 3.508034 30 C 10.792636 9.567362 8.752556 2.829886 4.828951 31 C 14.407082 13.246942 12.392110 6.454477 1.162047 32 H 2.151227 2.099160 3.122409 8.955432 16.434183 33 H 2.151071 3.232179 2.132633 6.574545 13.992126 34 H 4.291800 4.220686 3.696657 5.770241 13.117496 35 H 6.712226 5.591918 6.049152 7.761969 14.317248 36 H 6.271096 4.752629 4.175314 2.554845 9.726227 37 H 9.156258 8.851449 7.640343 3.340646 7.706741 38 H 11.113747 10.541388 9.410489 4.073098 5.627620 39 H 13.385473 12.611205 11.562161 5.818471 3.488823 40 H 12.663995 11.238450 10.557995 4.853345 3.490832 41 H 10.203414 8.824248 8.115153 2.468837 5.647671 42 H 4.204827 2.496776 2.051474 4.772337 11.978530 43 H 3.976989 3.229433 2.076833 4.559675 11.819922 11 12 13 14 15 11 C 0.000000 12 C 2.087756 0.000000 13 C 3.465181 2.516122 0.000000 14 C 4.317389 3.257583 1.548301 0.000000 15 C 4.177895 3.769914 2.560184 1.561687 0.000000 16 C 4.344723 3.973137 3.596001 2.563682 1.398170 17 C 4.845633 4.977200 4.736251 3.832180 2.395859 18 C 5.237751 5.729101 5.113544 4.359839 2.798179 19 C 5.075359 5.575573 4.446806 3.866745 2.434741 20 C 4.529483 4.650663 3.164140 2.587562 1.395654 21 C 5.668748 4.637789 2.492542 1.477722 2.423971 22 C 6.825364 5.510705 3.564633 2.565756 3.608860 23 C 8.804515 7.156613 5.616308 4.720524 5.829730 24 C 9.012895 7.592364 5.670564 4.786021 5.750350 25 C 10.377929 9.017949 6.991404 6.156783 7.027241 26 C 11.482014 9.981376 8.108490 7.287300 8.231221 27 C 12.749631 11.305192 9.345260 8.548281 9.428761 28 C 13.017846 11.747969 9.605644 8.834280 9.585283 29 C 12.061894 10.948842 8.689729 7.934469 8.579962 30 C 10.717958 9.578859 7.348137 6.561051 7.249260 31 C 14.392291 13.156254 10.978671 10.229295 10.939758 32 H 1.081783 3.132121 4.452899 5.275256 4.931266 33 H 3.148258 1.080315 2.845372 3.366179 4.164458 34 H 4.495388 3.750671 3.837865 2.795669 2.181849 35 H 6.026684 6.687194 6.189190 5.445186 3.883816 36 H 5.947935 5.246376 2.895132 2.195067 2.666981 37 H 9.627931 7.871395 6.526561 5.665854 6.792147 38 H 11.451976 9.813918 8.151131 7.331648 8.366261 39 H 13.615023 12.087520 10.224979 9.434119 10.358057 40 H 12.455936 11.492472 9.144169 8.431194 8.955902 41 H 10.017084 9.040661 6.715348 5.953410 6.518802 42 H 3.744261 3.331875 1.087830 2.177436 2.830815 43 H 4.104150 2.765344 1.092668 2.153471 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386486 0.000000 18 C 2.432933 1.395756 0.000000 19 C 2.809015 2.399764 1.385597 0.000000 20 C 2.394990 2.720136 2.366861 1.369608 0.000000 21 C 3.541182 4.669929 4.969505 4.268213 2.992807 22 C 4.481031 5.646663 6.066896 5.478809 4.284273 23 C 6.414608 7.601874 8.201537 7.777119 6.647636 24 C 6.526740 7.604437 7.972060 7.378915 6.293454 25 C 7.832306 8.819823 9.068326 8.414724 7.409749 26 C 8.944823 9.968002 10.311464 9.730011 8.716871 27 C 10.171530 11.131140 11.384038 10.758459 9.803431 28 C 10.415758 11.274368 11.356356 10.634832 9.762444 29 C 9.484568 10.279700 10.246066 9.450746 8.620335 30 C 8.159920 9.012825 9.046593 8.269319 7.368932 31 C 11.775597 12.585857 12.607005 11.865899 11.047035 32 H 5.000532 5.241932 5.486753 5.394263 5.087044 33 H 4.300712 5.449007 6.348566 6.246558 5.236245 34 H 1.083690 2.129941 3.399043 3.891217 3.398470 35 H 3.395679 2.136478 1.090339 2.177331 3.375226 36 H 3.941956 4.849474 4.837427 3.896306 2.686478 37 H 7.271921 8.465364 9.144289 8.791243 7.676329 38 H 8.983105 10.074686 10.556791 10.065825 9.009069 39 H 11.048365 12.031680 12.345756 11.764328 10.798272 40 H 9.906731 10.604601 10.430587 9.569044 8.830633 41 H 7.503165 8.288331 8.207337 7.353803 6.492458 42 H 4.066168 5.018249 5.097707 4.181060 2.926680 43 H 4.459005 5.692815 6.155334 5.497316 4.179789 21 22 23 24 25 21 C 0.000000 22 C 1.380713 0.000000 23 C 3.785438 2.420467 0.000000 24 C 3.524350 2.221805 1.406171 0.000000 25 C 4.803997 3.604222 2.555921 1.470550 0.000000 26 C 6.020049 4.726748 3.019095 2.506616 1.400876 27 C 7.219117 5.984558 4.403875 3.775225 2.420138 28 C 7.414016 6.329546 5.216932 4.262304 2.791980 29 C 6.471987 5.548942 4.971855 3.755162 2.420694 30 C 5.105801 4.165189 3.797341 2.477014 1.401699 31 C 8.794183 7.743637 6.621184 5.691925 4.221625 32 H 6.597216 7.805807 9.843008 10.006240 11.351957 33 H 4.647364 5.272135 6.604463 7.213973 8.658968 34 H 3.873375 4.587909 6.222868 6.566110 7.934734 35 H 6.005539 7.060644 9.142082 8.880144 9.914657 36 H 1.085371 2.089700 4.455489 3.866104 4.926004 37 H 4.832071 3.483721 1.081856 2.240735 2.943588 38 H 6.202794 4.841568 2.712818 2.746668 2.167436 39 H 8.153743 6.872810 5.057083 4.651610 3.403793 40 H 6.954507 6.191977 5.917821 4.623419 3.405013 41 H 4.477272 3.778328 4.072517 2.667565 2.149516 42 H 2.693496 3.888623 6.088780 5.900619 7.096789 43 H 2.770974 3.487065 5.207101 5.385787 6.700975 26 27 28 29 30 26 C 0.000000 27 C 1.385618 0.000000 28 C 2.409281 1.400741 0.000000 29 C 2.792147 2.429390 1.401613 0.000000 30 C 2.417976 2.790909 2.408436 1.384523 0.000000 31 C 3.715443 2.449508 1.429646 2.451193 3.715251 32 H 12.487690 13.739102 13.958974 12.959255 11.629395 33 H 9.508143 10.859816 11.418613 10.730034 9.361361 34 H 8.930861 10.212497 10.597654 9.780828 8.437128 35 H 11.152570 12.179060 12.099133 10.973412 9.829073 36 H 6.252523 7.325336 7.314221 6.223265 4.923503 37 H 2.884886 4.218203 5.267038 5.308205 4.319905 38 H 1.084429 2.128853 3.384389 3.876451 3.408923 39 H 2.147262 1.084316 2.158279 3.411391 3.875212 40 H 3.876622 3.411196 2.158862 1.084491 2.147332 41 H 3.397015 3.874970 3.394902 2.145416 1.084123 42 H 8.300932 9.451915 9.560801 8.541505 7.253606 43 H 7.710283 8.960958 9.317989 8.508396 7.182890 31 32 33 34 35 31 C 0.000000 32 H 15.319627 0.000000 33 H 12.837316 4.164441 0.000000 34 H 11.983923 5.223568 3.852247 0.000000 35 H 13.306116 6.127090 7.329627 4.260524 0.000000 36 H 8.631921 6.781917 5.425934 4.510729 5.821335 37 H 6.598483 10.682005 7.213110 6.970187 10.069010 38 H 4.576445 12.487368 9.237073 8.839043 11.425649 39 H 2.672267 14.623665 11.576074 11.020382 13.141222 40 H 2.674152 13.303215 11.360607 10.303521 11.100501 41 H 4.593662 10.882724 8.935295 7.895437 8.977397 42 H 10.884605 4.586778 3.829323 4.541476 6.136484 43 H 10.692825 5.131888 2.758350 4.519486 7.238481 36 37 38 39 40 36 H 0.000000 37 H 5.534169 0.000000 38 H 6.607800 2.211024 0.000000 39 H 8.326333 4.659042 2.450595 0.000000 40 H 6.547820 6.333925 4.960889 4.306018 0.000000 41 H 4.114848 4.805125 4.303109 4.959284 2.478254 42 H 2.668560 7.062695 8.474492 10.385523 8.879447 43 H 3.314975 6.034981 7.673083 9.783388 9.040131 41 42 43 41 H 0.000000 42 H 6.513348 0.000000 43 H 6.670110 1.782829 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): 0.3167416 0.0585090 0.0553886 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 2805.6458812847 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. 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. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-20190.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3040. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 903 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3341 2671. Error on total polarization charges = 0.01009 SCF Done: E(RPBE1PBE) = -1753.10291550 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.37984905D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 1.71D+03 2.06D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 2.96D+02 3.87D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 3.28D+00 1.79D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.84D-02 1.36D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 5.25D-05 7.42D-04. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 9.67D-08 2.13D-05. 61 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.46D-10 9.18D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.85D-13 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 836 with 132 vectors. Isotropic polarizability for W= 0.000000 642.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11944 -24.79435 -24.78993 -19.27132 -14.49948 Alpha occ. eigenvalues -- -14.44201 -14.43016 -14.41416 -14.39846 -10.35105 Alpha occ. eigenvalues -- -10.34109 -10.32144 -10.32125 -10.32000 -10.31306 Alpha occ. eigenvalues -- -10.30922 -10.30529 -10.29999 -10.29800 -10.29368 Alpha occ. eigenvalues -- -10.28547 -10.28517 -10.27614 -10.27384 -10.27304 Alpha occ. eigenvalues -- -10.26994 -10.26531 -10.25222 -10.24249 -10.21489 Alpha occ. eigenvalues -- -8.08670 -6.02337 -6.01968 -6.01799 -1.25274 Alpha occ. eigenvalues -- -1.24174 -1.12302 -1.10566 -1.03690 -0.94804 Alpha occ. eigenvalues -- -0.94325 -0.91740 -0.89675 -0.87925 -0.86965 Alpha occ. eigenvalues -- -0.86555 -0.83486 -0.80136 -0.80018 -0.77192 Alpha occ. eigenvalues -- -0.76172 -0.74545 -0.69591 -0.68512 -0.65802 Alpha occ. eigenvalues -- -0.65524 -0.63876 -0.62982 -0.62570 -0.61544 Alpha occ. eigenvalues -- -0.60194 -0.58834 -0.57130 -0.56733 -0.55123 Alpha occ. eigenvalues -- -0.54345 -0.53530 -0.52254 -0.51344 -0.51248 Alpha occ. eigenvalues -- -0.49751 -0.48816 -0.48159 -0.47705 -0.47426 Alpha occ. eigenvalues -- -0.47335 -0.46021 -0.45909 -0.45319 -0.44926 Alpha occ. eigenvalues -- -0.44206 -0.43891 -0.43429 -0.42940 -0.42702 Alpha occ. eigenvalues -- -0.42303 -0.40480 -0.40129 -0.38922 -0.38789 Alpha occ. eigenvalues -- -0.38634 -0.38116 -0.37236 -0.36124 -0.35660 Alpha occ. eigenvalues -- -0.35082 -0.33993 -0.33832 -0.32958 -0.32604 Alpha occ. eigenvalues -- -0.30930 -0.30014 -0.29219 -0.28380 -0.27173 Alpha occ. eigenvalues -- -0.26551 -0.24356 -0.19451 Alpha virt. eigenvalues -- -0.15653 -0.07463 -0.02474 -0.01474 0.00294 Alpha virt. eigenvalues -- 0.00810 0.01138 0.01779 0.03115 0.03625 Alpha virt. eigenvalues -- 0.05463 0.06877 0.08870 0.10227 0.10598 Alpha virt. eigenvalues -- 0.11206 0.12233 0.13223 0.14250 0.14398 Alpha virt. eigenvalues -- 0.15348 0.15707 0.16111 0.16939 0.17305 Alpha virt. eigenvalues -- 0.17894 0.17940 0.18178 0.18691 0.19499 Alpha virt. eigenvalues -- 0.20390 0.20795 0.21213 0.22395 0.22607 Alpha virt. eigenvalues -- 0.23373 0.24417 0.25135 0.26134 0.27156 Alpha virt. eigenvalues -- 0.27642 0.28989 0.29720 0.30582 0.30959 Alpha virt. eigenvalues -- 0.32600 0.33031 0.34764 0.35172 0.35751 Alpha virt. eigenvalues -- 0.36589 0.37841 0.38841 0.40351 0.40556 Alpha virt. eigenvalues -- 0.41691 0.43712 0.45033 0.45896 0.47450 Alpha virt. eigenvalues -- 0.48225 0.48922 0.49519 0.50219 0.50509 Alpha virt. eigenvalues -- 0.51047 0.52098 0.52731 0.53785 0.54154 Alpha virt. eigenvalues -- 0.54379 0.54618 0.55303 0.55477 0.56142 Alpha virt. eigenvalues -- 0.56727 0.57042 0.57941 0.58347 0.58541 Alpha virt. eigenvalues -- 0.59269 0.59633 0.60029 0.60121 0.60610 Alpha virt. eigenvalues -- 0.61249 0.62071 0.62495 0.62883 0.63103 Alpha virt. eigenvalues -- 0.64524 0.64888 0.65508 0.65948 0.66318 Alpha virt. eigenvalues -- 0.66860 0.67323 0.67517 0.67931 0.68931 Alpha virt. eigenvalues -- 0.70578 0.71039 0.71337 0.71961 0.72705 Alpha virt. eigenvalues -- 0.72975 0.73540 0.74408 0.75141 0.76223 Alpha virt. eigenvalues -- 0.76673 0.77678 0.77996 0.78207 0.79013 Alpha virt. eigenvalues -- 0.79483 0.79803 0.80269 0.80734 0.81061 Alpha virt. eigenvalues -- 0.82522 0.82953 0.83749 0.84081 0.84120 Alpha virt. eigenvalues -- 0.84667 0.85310 0.86434 0.86854 0.87123 Alpha virt. eigenvalues -- 0.87516 0.88273 0.88696 0.89144 0.89594 Alpha virt. eigenvalues -- 0.90625 0.90786 0.91145 0.92298 0.93089 Alpha virt. eigenvalues -- 0.93499 0.94566 0.95139 0.95608 0.97216 Alpha virt. eigenvalues -- 0.98046 0.98808 0.99585 1.00206 1.01377 Alpha virt. eigenvalues -- 1.02328 1.03281 1.04783 1.06094 1.06955 Alpha virt. eigenvalues -- 1.08424 1.10504 1.11820 1.12140 1.13477 Alpha virt. eigenvalues -- 1.13807 1.15763 1.16798 1.17181 1.18715 Alpha virt. eigenvalues -- 1.19994 1.20810 1.22090 1.23272 1.23449 Alpha virt. eigenvalues -- 1.24538 1.24753 1.25640 1.26195 1.28296 Alpha virt. eigenvalues -- 1.28457 1.30260 1.30653 1.31178 1.31671 Alpha virt. eigenvalues -- 1.32175 1.33614 1.35009 1.35744 1.36143 Alpha virt. eigenvalues -- 1.37009 1.37170 1.37695 1.38070 1.38806 Alpha virt. eigenvalues -- 1.39668 1.40647 1.41762 1.42566 1.43084 Alpha virt. eigenvalues -- 1.44238 1.45085 1.46207 1.46985 1.47653 Alpha virt. eigenvalues -- 1.48166 1.49456 1.50176 1.50515 1.50921 Alpha virt. eigenvalues -- 1.52079 1.52332 1.53872 1.54393 1.55674 Alpha virt. eigenvalues -- 1.58264 1.58957 1.62166 1.63341 1.64727 Alpha virt. eigenvalues -- 1.66726 1.67439 1.69198 1.70975 1.72344 Alpha virt. eigenvalues -- 1.73545 1.75111 1.76340 1.76871 1.77639 Alpha virt. eigenvalues -- 1.78539 1.78917 1.79683 1.80540 1.81436 Alpha virt. eigenvalues -- 1.82190 1.82585 1.83584 1.84013 1.85141 Alpha virt. eigenvalues -- 1.85949 1.87792 1.88497 1.88958 1.89426 Alpha virt. eigenvalues -- 1.90191 1.91853 1.92097 1.92556 1.92802 Alpha virt. eigenvalues -- 1.93580 1.93672 1.95577 1.95814 1.96613 Alpha virt. eigenvalues -- 1.96686 1.97442 1.97665 1.98904 2.00188 Alpha virt. eigenvalues -- 2.00897 2.01672 2.03152 2.03547 2.04083 Alpha virt. eigenvalues -- 2.05503 2.05895 2.06546 2.07365 2.07903 Alpha virt. eigenvalues -- 2.09143 2.10351 2.10952 2.11450 2.12240 Alpha virt. eigenvalues -- 2.13386 2.13586 2.15248 2.16497 2.17637 Alpha virt. eigenvalues -- 2.19441 2.20779 2.22790 2.23583 2.25171 Alpha virt. eigenvalues -- 2.25479 2.26294 2.27315 2.28352 2.28752 Alpha virt. eigenvalues -- 2.28872 2.30213 2.31122 2.31309 2.32152 Alpha virt. eigenvalues -- 2.32749 2.33482 2.34977 2.36072 2.37632 Alpha virt. eigenvalues -- 2.38226 2.39494 2.40036 2.40340 2.41080 Alpha virt. eigenvalues -- 2.43147 2.43741 2.44294 2.44746 2.45682 Alpha virt. eigenvalues -- 2.47835 2.48101 2.49056 2.49902 2.50179 Alpha virt. eigenvalues -- 2.50567 2.51817 2.52444 2.53419 2.53583 Alpha virt. eigenvalues -- 2.55507 2.56275 2.57874 2.59142 2.60234 Alpha virt. eigenvalues -- 2.60507 2.61078 2.62369 2.63216 2.63943 Alpha virt. eigenvalues -- 2.64449 2.65005 2.65262 2.66750 2.67353 Alpha virt. eigenvalues -- 2.67781 2.68916 2.70489 2.70924 2.71829 Alpha virt. eigenvalues -- 2.72877 2.75336 2.77171 2.77903 2.78645 Alpha virt. eigenvalues -- 2.81510 2.82489 2.83418 2.83882 2.84040 Alpha virt. eigenvalues -- 2.85780 2.88284 2.89893 2.91758 2.94910 Alpha virt. eigenvalues -- 2.96264 2.97443 2.98547 2.99476 3.05504 Alpha virt. eigenvalues -- 3.05928 3.07817 3.08162 3.10390 3.13534 Alpha virt. eigenvalues -- 3.15566 3.17643 3.19272 3.20195 3.22070 Alpha virt. eigenvalues -- 3.26526 3.27610 3.31748 3.34262 3.37211 Alpha virt. eigenvalues -- 3.40073 3.42588 3.42932 3.45738 3.46071 Alpha virt. eigenvalues -- 3.49728 3.52523 3.53071 3.58383 3.68845 Alpha virt. eigenvalues -- 3.80762 3.84984 3.96137 4.04912 4.05904 Alpha virt. eigenvalues -- 4.07219 4.10409 4.13199 4.14498 4.16552 Alpha virt. eigenvalues -- 4.16851 4.18859 4.20112 4.24226 4.24745 Alpha virt. eigenvalues -- 4.30291 4.33830 4.35813 4.39892 4.43324 Alpha virt. eigenvalues -- 4.44036 4.44707 4.48770 4.55055 4.64061 Alpha virt. eigenvalues -- 4.66318 4.72807 4.80139 4.92106 5.22451 Alpha virt. eigenvalues -- 5.49914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.169941 -0.000000 -0.000003 0.022579 -0.000942 0.000000 2 F -0.000000 9.113243 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.158970 0.000010 0.000001 -0.000000 4 O 0.022579 0.000000 0.000010 8.205076 0.290663 -0.000062 5 H -0.000942 0.000000 0.000001 0.290663 0.371329 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000062 0.000004 6.775710 7 N 0.000000 0.000000 -0.000049 0.000116 0.000001 -0.069985 8 N -0.000028 -0.000000 -0.000399 -0.002567 -0.000199 -0.076157 9 N -0.075024 -0.000000 -0.000007 0.000240 0.000006 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000007 0.000007 0.000001 0.451025 12 C 0.000002 -0.000000 -0.000010 0.003964 -0.000340 0.505773 13 C -0.000035 0.000000 -0.003642 -0.068464 0.008227 0.005714 14 C -0.001960 -0.000021 -0.002105 0.200687 -0.025193 -0.000048 15 C 0.000891 0.004457 -0.063721 -0.035931 -0.006196 -0.000099 16 C -0.000034 -0.042636 0.002017 -0.003954 0.004922 -0.000215 17 C -0.000010 0.272371 0.000167 0.000873 0.000018 -0.000011 18 C 0.000001 -0.042938 0.001827 -0.000007 -0.000031 0.000000 19 C -0.000002 0.004090 -0.038655 -0.000078 0.000005 0.000001 20 C -0.000071 0.000029 0.235881 0.002487 0.000389 0.000011 21 C -0.073288 0.000000 -0.003113 -0.056952 -0.003652 -0.000001 22 C 0.267957 0.000000 0.000886 -0.007653 0.001197 0.000000 23 C 0.320449 0.000000 0.000000 0.000651 -0.000145 0.000000 24 C -0.071196 0.000000 -0.000000 0.000025 -0.000002 0.000000 25 C 0.001746 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000120 -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 0.000130 -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 -0.040820 33 H 0.000036 -0.000000 0.000000 0.004503 -0.000170 -0.029316 34 H -0.000061 -0.000922 -0.000016 0.006613 0.001269 0.000003 35 H -0.000000 0.000393 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004109 -0.000000 0.019565 0.002640 -0.000033 -0.000000 37 H -0.026923 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000013 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 0.000080 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000025 -0.000000 0.013817 0.002878 -0.000192 -0.000178 43 H 0.000995 -0.000000 0.000162 -0.001381 -0.000284 0.000116 7 8 9 10 11 12 1 S 0.000000 -0.000028 -0.075024 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000049 -0.000399 -0.000007 0.000000 0.000007 -0.000010 4 O 0.000116 -0.002567 0.000240 0.000000 0.000007 0.003964 5 H 0.000001 -0.000199 0.000006 0.000000 0.000001 -0.000340 6 N -0.069985 -0.076157 -0.000000 0.000000 0.451025 0.505773 7 N 6.794494 0.283664 -0.000000 0.000000 0.471126 -0.105055 8 N 0.283664 6.752494 0.000000 0.000000 -0.116938 0.376866 9 N -0.000000 0.000000 6.930097 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.729037 0.000000 0.000000 11 C 0.471126 -0.116938 0.000000 0.000000 4.715038 -0.125932 12 C -0.105055 0.376866 -0.000000 0.000000 -0.125932 4.699067 13 C -0.052149 0.232777 -0.000030 -0.000000 0.008965 -0.042253 14 C -0.001291 -0.045234 0.002669 -0.000000 -0.000089 -0.001833 15 C 0.000658 -0.006401 -0.000099 -0.000000 0.000372 0.000424 16 C -0.000650 0.003825 -0.000001 0.000000 0.000189 0.001803 17 C 0.000033 -0.000126 -0.000000 0.000000 0.000085 0.000017 18 C -0.000043 0.000032 0.000000 0.000000 -0.000004 0.000001 19 C -0.000026 -0.000195 -0.000001 0.000000 -0.000011 -0.000012 20 C 0.003646 -0.002030 -0.000021 0.000000 0.000068 -0.000031 21 C -0.000116 0.004813 -0.046535 0.000000 0.000000 0.000288 22 C -0.000001 -0.000007 0.371478 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.110123 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.470211 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.064128 0.000013 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.004985 -0.000092 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000125 -0.000072 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000003 -0.099963 0.000000 0.000000 29 C -0.000000 0.000000 0.000606 -0.000034 0.000000 -0.000000 30 C -0.000000 0.000000 -0.010002 -0.000091 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.896320 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4.960123 31 C 0.001099 0.005011 -0.040295 0.249256 -0.040693 0.004669 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000004 37 H -0.004462 0.002191 0.000074 0.000001 0.000001 -0.000151 38 H -0.034843 0.375114 -0.028565 0.003309 0.000488 0.004011 39 H 0.002610 -0.026365 0.381035 -0.038255 0.003589 0.000522 40 H 0.002780 0.000444 0.003681 -0.039107 0.381592 -0.026620 41 H -0.038673 0.004143 0.000421 0.003440 -0.031500 0.378932 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000036 -0.000061 -0.000000 0.004109 2 F 0.000000 -0.000000 -0.000000 -0.000922 0.000393 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 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C 0.000000 0.000000 -0.000005 0.003202 0.002947 -0.000548 21 C -0.000000 -0.000000 0.000040 0.000547 0.000002 0.347355 22 C 0.000000 -0.000000 -0.000000 -0.000016 -0.000000 -0.025822 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000054 24 C -0.000002 0.000000 0.000000 -0.000000 0.000000 0.000434 25 C 0.001099 -0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005011 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040295 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.249256 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040693 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004669 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 31 C 4.648909 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.503922 -0.000100 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000100 0.468866 0.000051 0.000000 -0.000001 34 H -0.000000 0.000000 0.000051 0.531207 -0.000147 -0.000023 35 H 0.000000 0.000000 0.000000 -0.000147 0.558395 0.000000 36 H 0.000000 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0.000027 0.000001 -0.000003 0.014934 0.000002 10 N 0.000000 -0.000000 0.000514 0.000504 -0.000000 0.000000 11 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000040 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003821 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.373831 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029213 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006203 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000037 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000010 18 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000101 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000993 21 C -0.000077 0.000000 0.000000 -0.000000 -0.000032 -0.000831 22 C 0.002637 -0.000001 -0.000000 0.000000 -0.000274 0.000186 23 C 0.361914 0.004085 0.000005 0.000001 0.000540 0.000000 24 C -0.006470 -0.009881 -0.000166 -0.000157 -0.011016 0.000000 25 C -0.004462 -0.034843 0.002610 0.002780 -0.038673 0.000000 26 C 0.002191 0.375114 -0.026365 0.000444 0.004143 0.000000 27 C 0.000074 -0.028565 0.381035 0.003681 0.000421 -0.000000 28 C 0.000001 0.003309 -0.038255 -0.039107 0.003440 0.000000 29 C 0.000001 0.000488 0.003589 0.381592 -0.031500 -0.000000 30 C -0.000151 0.004011 0.000522 -0.026620 0.378932 -0.000000 31 C 0.000000 -0.000193 -0.005006 -0.005142 -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 -0.000085 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 0.000072 0.000365 37 H 0.425579 0.002533 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002533 0.516418 -0.003995 0.000014 -0.000122 0.000000 39 H -0.000002 -0.003995 0.501972 -0.000121 0.000014 0.000000 40 H 0.000000 0.000014 -0.000121 0.503529 -0.003946 0.000000 41 H -0.000007 -0.000122 0.000014 -0.003946 0.504387 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.483591 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.016730 43 1 S 0.000995 2 F -0.000000 3 F 0.000162 4 O -0.001381 5 H -0.000284 6 N 0.000116 7 N 0.002458 8 N -0.036186 9 N -0.000024 10 N 0.000000 11 C -0.000206 12 C -0.001005 13 C 0.387994 14 C -0.040002 15 C 0.005753 16 C 0.000001 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000017 21 C -0.002621 22 C 0.001054 23 C -0.000003 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 0.001042 34 H -0.000006 35 H -0.000000 36 H 0.000125 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.016730 43 H 0.496995 Mulliken charges: 1 1 S 0.460539 2 F -0.308066 3 F -0.321581 4 O -0.566966 5 H 0.359349 6 N -0.521464 7 N -0.286924 8 N -0.303630 9 N -0.493580 10 N -0.526134 11 C 0.185835 12 C 0.285820 13 C -0.072075 14 C 0.145013 15 C -0.012799 16 C -0.241704 17 C 0.347871 18 C -0.247850 19 C -0.211029 20 C 0.286999 21 C -0.056775 22 C 0.041929 23 C -0.344362 24 C 0.290902 25 C 0.047763 26 C -0.150121 27 C -0.113791 28 C 0.037382 29 C -0.107629 30 C -0.132972 31 C 0.286241 32 H 0.168192 33 H 0.193644 34 H 0.160428 35 H 0.143794 36 H 0.221475 37 H 0.239573 38 H 0.171588 39 H 0.183648 40 H 0.182550 41 H 0.178782 42 H 0.198402 43 H 0.201732 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.460539 2 F -0.308066 3 F -0.321581 4 O -0.207618 6 N -0.521464 7 N -0.286924 8 N -0.303630 9 N -0.493580 10 N -0.526134 11 C 0.354027 12 C 0.479464 13 C 0.328059 14 C 0.145013 15 C -0.012799 16 C -0.081276 17 C 0.347871 18 C -0.104056 19 C -0.211029 20 C 0.286999 21 C 0.164700 22 C 0.041929 23 C -0.104788 24 C 0.290902 25 C 0.047763 26 C 0.021467 27 C 0.069858 28 C 0.037382 29 C 0.074921 30 C 0.045810 31 C 0.286241 APT charges: 1 1 S 0.569685 2 F -0.827546 3 F -0.356692 4 O -0.539916 5 H 0.247994 6 N -0.640677 7 N -0.319358 8 N -0.395787 9 N 0.180170 10 N -0.620317 11 C 0.295415 12 C 0.436528 13 C 0.583058 14 C -0.035327 15 C 0.445830 16 C -0.291458 17 C 0.800927 18 C 0.718823 19 C -1.080099 20 C 0.106064 21 C 0.793482 22 C -0.246746 23 C -0.740521 24 C -0.239379 25 C 0.183963 26 C -0.184281 27 C 0.052123 28 C -0.101579 29 C -0.012803 30 C -0.222990 31 C 0.522418 32 H 0.077304 33 H 0.127838 34 H 0.122408 35 H -0.102726 36 H 0.085928 37 H 0.193835 38 H 0.100541 39 H 0.063900 40 H 0.067821 41 H 0.116527 42 H 0.070634 43 H -0.005013 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.569685 2 F -0.827546 3 F -0.356692 4 O -0.291922 6 N -0.640677 7 N -0.319358 8 N -0.395787 9 N 0.180170 10 N -0.620317 11 C 0.372719 12 C 0.564366 13 C 0.648679 14 C -0.035327 15 C 0.445830 16 C -0.169049 17 C 0.800927 18 C 0.616096 19 C -1.080099 20 C 0.106064 21 C 0.879410 22 C -0.246746 23 C -0.546687 24 C -0.239379 25 C 0.183963 26 C -0.083740 27 C 0.116023 28 C -0.101579 29 C 0.055018 30 C -0.106464 31 C 0.522418 Electronic spatial extent (au): = 101861.7466 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7386 Y= -11.0883 Z= 8.7423 Tot= 14.1394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8753 YY= -343.5154 ZZ= -152.5116 XY= -8.0845 XZ= 44.5350 YZ= -26.6790 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.0922 YY= -117.5480 ZZ= 73.4558 XY= -8.0845 XZ= 44.5350 YZ= -26.6790 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1149.4877 YYY= -6002.0830 ZZZ= -4854.7816 XYY= -549.1406 XXY= -1394.9005 XXZ= -1137.0820 XZZ= 127.3141 YZZ= -2136.3166 YYZ= -2018.3161 XYZ= 230.9070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7815.4743 YYYY= -85042.2833 ZZZZ= -107119.0779 XXXY= -8331.2277 XXXZ= -5381.5205 YYYX= -10581.4562 YYYZ= -38181.1295 ZZZX= -381.5364 ZZZY= -49745.7839 XXYY= -12409.7769 XXZZ= -12285.9571 YYZZ= -34540.1636 XXYZ= -8932.1997 YYXZ= -758.5245 ZZXY= 418.6374 N-N= 2.805645881285D+03 E-N=-9.715544840281D+03 KE= 1.740979461521D+03 Exact polarizability: 228.847 -68.619 535.291 27.245-308.1601163.292 Approx polarizability: 308.080-196.7241151.421 212.134-945.3001970.491 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.9188 -0.7107 0.0013 0.0020 0.0023 5.8694 Low frequencies --- 13.1610 18.0266 28.7602 Diagonal vibrational polarizability: 322.5184681 243.9282473 463.9326330 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 12.3275 17.8680 28.7040 Red. masses -- 7.8670 4.2293 8.6184 Frc consts -- 0.0007 0.0008 0.0042 IR Inten -- 1.0376 0.0405 4.0641 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 -0.02 0.00 -0.01 -0.00 -0.00 0.19 0.06 0.03 2 9 -0.17 0.01 0.24 0.05 -0.06 -0.06 0.05 0.06 -0.09 3 9 0.12 -0.02 -0.02 -0.07 0.01 0.01 -0.06 0.07 0.00 4 8 0.11 -0.02 0.00 -0.00 0.00 0.00 -0.07 0.07 0.01 5 1 0.11 -0.02 0.01 0.00 -0.01 -0.01 -0.08 0.08 0.07 6 7 -0.05 0.02 -0.11 0.04 0.04 0.02 -0.07 -0.22 0.09 7 7 -0.03 0.01 -0.08 0.00 0.04 0.03 -0.10 -0.14 -0.08 8 7 0.03 0.00 -0.08 0.00 0.03 0.02 -0.06 -0.06 0.00 9 7 0.09 -0.01 -0.00 -0.03 -0.01 0.00 0.05 0.05 0.03 10 7 -0.19 0.04 -0.09 0.09 0.01 0.03 -0.23 -0.12 -0.01 11 6 -0.07 0.02 -0.10 0.02 0.05 0.03 -0.10 -0.23 -0.03 12 6 0.01 0.01 -0.10 0.02 0.04 0.02 -0.05 -0.11 0.10 13 6 0.09 -0.01 -0.06 -0.02 0.03 0.02 -0.05 0.04 -0.02 14 6 0.10 -0.02 0.00 -0.02 0.00 0.00 -0.05 0.07 -0.01 15 6 0.04 -0.01 0.06 -0.02 -0.01 -0.01 -0.04 0.07 -0.02 16 6 -0.03 -0.01 0.12 0.02 -0.03 -0.03 -0.01 0.06 -0.04 17 6 -0.09 0.00 0.17 0.02 -0.04 -0.05 0.02 0.06 -0.07 18 6 -0.08 0.00 0.18 -0.01 -0.04 -0.05 0.02 0.06 -0.08 19 6 -0.01 -0.00 0.11 -0.04 -0.03 -0.03 -0.01 0.06 -0.05 20 6 0.05 -0.01 0.05 -0.04 -0.01 -0.01 -0.04 0.07 -0.02 21 6 0.14 -0.02 0.01 -0.04 0.00 -0.00 -0.03 0.08 -0.00 22 6 0.11 -0.02 0.00 -0.03 -0.00 -0.00 0.06 0.06 0.02 23 6 0.03 -0.01 -0.01 -0.02 -0.01 -0.00 0.23 0.04 0.04 24 6 0.04 -0.01 -0.01 -0.03 -0.01 0.00 0.13 0.03 0.04 25 6 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.09 0.01 0.03 26 6 -0.16 0.00 -0.06 -0.23 -0.02 -0.05 0.01 -0.02 -0.00 27 6 -0.20 0.01 -0.07 -0.20 -0.01 -0.04 -0.07 -0.05 -0.01 28 6 -0.09 0.02 -0.06 0.04 0.00 0.01 -0.05 -0.05 0.02 29 6 0.07 0.02 -0.03 0.25 0.02 0.07 0.05 -0.03 0.06 30 6 0.11 0.01 -0.01 0.22 0.01 0.06 0.12 0.00 0.07 31 6 -0.15 0.03 -0.08 0.06 0.01 0.02 -0.14 -0.09 0.01 32 1 -0.12 0.03 -0.11 0.03 0.05 0.03 -0.13 -0.31 -0.07 33 1 0.04 0.00 -0.10 0.02 0.03 0.01 -0.02 -0.06 0.19 34 1 -0.05 -0.01 0.12 0.04 -0.03 -0.03 -0.00 0.06 -0.04 35 1 -0.13 0.01 0.24 -0.00 -0.06 -0.06 0.05 0.06 -0.11 36 1 0.17 -0.02 0.01 -0.05 0.00 -0.00 -0.08 0.08 -0.01 37 1 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.32 0.03 0.05 38 1 -0.25 -0.01 -0.07 -0.43 -0.03 -0.09 -0.02 -0.02 -0.03 39 1 -0.33 0.01 -0.10 -0.37 -0.03 -0.08 -0.14 -0.07 -0.05 40 1 0.15 0.03 -0.02 0.43 0.03 0.11 0.07 -0.03 0.09 41 1 0.23 0.01 0.01 0.38 0.02 0.10 0.19 0.03 0.10 42 1 0.09 -0.01 -0.07 -0.04 0.03 0.02 -0.05 0.05 -0.10 43 1 0.12 -0.02 -0.10 -0.02 0.03 0.02 -0.05 0.09 0.02 4 5 6 A A A Frequencies -- 30.6392 43.9906 44.9773 Red. masses -- 8.1388 7.7892 8.1377 Frc consts -- 0.0045 0.0089 0.0097 IR Inten -- 0.7273 2.3704 2.9289 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 0.05 -0.08 0.13 -0.09 0.03 -0.02 -0.08 -0.01 2 9 -0.16 -0.00 0.13 -0.14 0.14 -0.01 0.18 0.07 -0.12 3 9 -0.01 0.06 -0.07 -0.04 -0.04 0.04 -0.14 0.03 0.22 4 8 0.05 0.06 -0.02 -0.12 -0.04 -0.08 0.06 -0.01 -0.04 5 1 0.06 0.04 -0.07 -0.13 -0.04 0.00 0.06 -0.01 -0.05 6 7 0.29 -0.17 0.18 0.17 0.04 0.05 0.06 -0.06 0.03 7 7 0.01 -0.10 -0.06 0.14 0.01 0.11 -0.21 -0.03 -0.10 8 7 0.08 -0.01 0.04 -0.01 -0.02 0.05 0.01 0.01 -0.02 9 7 -0.04 0.04 -0.04 -0.06 -0.09 -0.03 0.03 -0.08 -0.00 10 7 0.12 -0.09 0.03 -0.04 0.17 -0.11 0.04 0.17 -0.09 11 6 0.13 -0.19 0.03 0.24 0.05 0.11 -0.18 -0.07 -0.07 12 6 0.25 -0.05 0.18 0.01 -0.00 0.01 0.17 -0.01 0.05 13 6 0.02 0.10 -0.01 -0.09 -0.06 0.04 0.03 0.04 -0.03 14 6 0.02 0.06 -0.03 -0.11 -0.05 -0.04 0.04 -0.01 0.00 15 6 -0.01 0.04 -0.02 -0.07 -0.00 -0.03 0.01 0.02 0.05 16 6 -0.05 0.03 0.03 -0.10 0.04 -0.05 0.10 0.03 -0.05 17 6 -0.12 0.01 0.08 -0.10 0.09 -0.01 0.07 0.05 -0.01 18 6 -0.14 0.01 0.07 -0.07 0.09 0.04 -0.05 0.05 0.13 19 6 -0.10 0.03 0.02 -0.04 0.05 0.05 -0.14 0.04 0.22 20 6 -0.04 0.04 -0.03 -0.05 -0.00 0.01 -0.09 0.03 0.16 21 6 -0.00 0.06 -0.03 -0.13 -0.07 -0.03 0.05 -0.06 0.02 22 6 -0.03 0.05 -0.05 -0.04 -0.09 -0.02 0.03 -0.08 -0.00 23 6 -0.08 0.03 -0.08 0.18 -0.08 0.05 -0.05 -0.07 -0.01 24 6 -0.06 0.03 -0.06 0.06 -0.08 0.01 -0.01 -0.07 -0.01 25 6 -0.04 0.01 -0.04 0.05 -0.05 -0.00 -0.01 -0.04 -0.02 26 6 -0.02 -0.01 -0.06 0.03 -0.01 0.02 -0.00 -0.00 0.01 27 6 0.01 -0.04 -0.04 0.01 0.04 0.00 0.01 0.04 -0.00 28 6 0.03 -0.04 -0.01 0.01 0.05 -0.05 0.01 0.05 -0.05 29 6 0.01 -0.02 0.00 0.04 0.01 -0.08 -0.01 0.01 -0.09 30 6 -0.03 0.00 -0.01 0.06 -0.04 -0.06 -0.01 -0.03 -0.07 31 6 0.08 -0.06 0.01 -0.02 0.11 -0.08 0.03 0.11 -0.07 32 1 0.12 -0.28 -0.02 0.37 0.08 0.15 -0.32 -0.11 -0.12 33 1 0.33 -0.00 0.28 -0.09 -0.02 -0.04 0.36 0.02 0.12 34 1 -0.05 0.02 0.04 -0.13 0.05 -0.07 0.20 0.03 -0.14 35 1 -0.19 -0.00 0.12 -0.07 0.13 0.07 -0.08 0.05 0.16 36 1 0.01 0.06 -0.03 -0.19 -0.07 -0.03 0.06 -0.06 0.06 37 1 -0.11 0.02 -0.10 0.31 -0.07 0.09 -0.08 -0.07 -0.02 38 1 -0.03 -0.01 -0.08 0.02 -0.01 0.06 0.01 -0.01 0.05 39 1 0.03 -0.05 -0.05 -0.01 0.07 0.02 0.02 0.07 0.03 40 1 0.02 -0.02 0.03 0.04 0.02 -0.12 -0.01 0.02 -0.13 41 1 -0.04 0.02 -0.00 0.07 -0.07 -0.08 -0.02 -0.07 -0.10 42 1 -0.03 0.12 -0.08 -0.08 -0.07 0.08 -0.02 0.05 -0.06 43 1 0.02 0.18 0.06 -0.14 -0.09 0.05 0.07 0.08 -0.03 7 8 9 A A A Frequencies -- 59.3133 63.7767 86.1017 Red. masses -- 8.0378 7.2425 8.0035 Frc consts -- 0.0167 0.0174 0.0350 IR Inten -- 0.1972 0.6019 0.5484 Atom AN X Y Z X Y Z X Y Z 1 16 0.19 -0.02 0.05 0.13 0.03 0.01 -0.04 -0.04 -0.09 2 9 -0.05 0.04 0.05 0.07 -0.03 -0.01 -0.03 -0.08 0.11 3 9 0.12 -0.03 -0.06 -0.07 0.05 0.06 -0.02 0.10 -0.03 4 8 0.02 -0.00 0.00 0.05 0.03 0.02 0.08 0.10 0.04 5 1 0.02 -0.03 0.07 0.05 0.03 0.02 0.10 0.06 -0.03 6 7 -0.00 0.03 0.03 -0.18 -0.09 -0.03 -0.21 -0.05 0.13 7 7 -0.22 0.02 -0.01 0.27 -0.05 -0.00 0.08 0.02 0.04 8 7 -0.00 0.03 0.03 0.01 -0.03 -0.03 0.01 0.09 0.09 9 7 -0.18 -0.04 -0.03 -0.06 0.02 -0.03 0.01 -0.09 0.04 10 7 0.26 0.06 0.05 0.23 -0.01 0.05 -0.03 0.24 -0.17 11 6 -0.21 0.02 -0.01 0.15 -0.09 -0.01 -0.06 -0.06 0.06 12 6 0.12 0.03 0.06 -0.25 -0.05 -0.04 -0.16 0.04 0.14 13 6 -0.00 0.01 0.03 0.04 0.03 -0.03 0.01 0.17 0.07 14 6 -0.01 -0.00 0.01 0.05 0.03 0.00 0.02 0.11 0.05 15 6 0.01 0.00 0.00 0.03 0.02 0.02 0.01 0.07 0.03 16 6 -0.04 0.02 0.04 0.07 0.00 -0.01 -0.01 0.03 0.08 17 6 0.01 0.03 0.00 0.02 -0.01 0.03 0.01 -0.03 0.03 18 6 0.12 0.03 -0.08 -0.09 -0.01 0.10 0.07 -0.03 -0.10 19 6 0.17 0.01 -0.11 -0.13 0.01 0.12 0.08 0.01 -0.14 20 6 0.09 -0.00 -0.05 -0.06 0.03 0.07 0.02 0.06 -0.05 21 6 -0.07 -0.01 -0.00 0.04 0.03 0.00 -0.01 0.05 0.05 22 6 -0.05 -0.02 -0.00 0.03 0.03 -0.01 -0.01 -0.03 0.01 23 6 0.12 -0.03 0.04 0.04 0.01 -0.02 -0.03 -0.12 -0.08 24 6 -0.09 -0.04 -0.01 -0.07 0.01 -0.04 0.01 -0.14 -0.00 25 6 -0.15 -0.04 -0.03 -0.13 0.00 -0.05 0.04 -0.14 0.00 26 6 -0.15 -0.03 -0.02 -0.13 -0.01 -0.06 0.04 -0.10 0.03 27 6 -0.10 -0.01 -0.01 -0.09 -0.01 -0.04 0.04 -0.05 0.02 28 6 -0.05 -0.00 -0.01 -0.05 -0.01 -0.03 0.04 -0.04 -0.05 29 6 -0.11 -0.02 -0.04 -0.10 -0.01 -0.03 0.06 -0.08 -0.08 30 6 -0.16 -0.03 -0.05 -0.14 -0.00 -0.05 0.05 -0.13 -0.05 31 6 0.10 0.03 0.02 0.08 -0.01 0.01 0.01 0.08 -0.10 32 1 -0.36 0.02 -0.04 0.30 -0.11 0.01 -0.04 -0.13 0.03 33 1 0.30 0.03 0.09 -0.49 -0.04 -0.06 -0.24 0.08 0.19 34 1 -0.13 0.02 0.10 0.15 0.00 -0.05 -0.05 0.03 0.15 35 1 0.17 0.05 -0.11 -0.15 -0.03 0.15 0.11 -0.05 -0.17 36 1 -0.15 -0.00 -0.02 0.01 0.03 -0.00 -0.03 0.05 0.11 37 1 0.25 -0.04 0.06 0.07 0.01 -0.02 -0.05 -0.14 -0.12 38 1 -0.18 -0.03 -0.02 -0.14 -0.01 -0.06 0.04 -0.11 0.07 39 1 -0.07 0.00 0.00 -0.06 -0.01 -0.04 0.04 -0.01 0.05 40 1 -0.08 -0.01 -0.04 -0.09 -0.01 -0.03 0.06 -0.07 -0.12 41 1 -0.18 -0.04 -0.06 -0.16 0.00 -0.05 0.06 -0.17 -0.08 42 1 -0.00 0.01 0.06 0.04 0.04 -0.09 -0.04 0.19 -0.00 43 1 -0.01 -0.00 0.02 0.06 0.07 -0.01 0.04 0.24 0.11 10 11 12 A A A Frequencies -- 104.1870 127.6555 138.8447 Red. masses -- 6.7423 7.8051 9.5973 Frc consts -- 0.0431 0.0749 0.1090 IR Inten -- 3.9433 1.2938 3.3870 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.05 -0.01 0.07 -0.06 -0.03 -0.03 -0.02 2 9 -0.04 -0.01 0.02 0.06 -0.04 -0.06 -0.14 0.02 0.07 3 9 -0.12 0.04 0.09 0.10 0.04 -0.19 -0.17 -0.02 0.17 4 8 -0.02 0.02 -0.00 -0.20 0.04 0.06 -0.03 -0.03 -0.02 5 1 -0.02 0.00 0.08 -0.22 0.14 0.06 -0.03 -0.01 -0.06 6 7 0.18 -0.02 -0.06 0.05 0.05 -0.02 -0.12 0.03 0.09 7 7 0.01 -0.00 -0.16 -0.07 -0.02 0.10 0.01 0.01 0.16 8 7 -0.11 0.02 -0.15 -0.01 -0.08 0.05 0.09 -0.01 0.15 9 7 0.17 -0.03 0.09 0.23 0.03 0.11 0.28 0.00 0.01 10 7 0.09 0.08 0.05 0.16 0.21 -0.04 0.17 -0.27 0.06 11 6 0.18 -0.03 -0.10 -0.03 0.06 0.06 -0.11 0.03 0.12 12 6 0.00 0.01 -0.10 0.06 -0.04 -0.02 0.01 0.00 0.11 13 6 -0.06 0.06 -0.14 -0.02 -0.15 0.06 0.00 -0.03 0.11 14 6 -0.03 0.02 0.01 -0.05 0.02 0.02 -0.03 -0.03 -0.02 15 6 -0.09 0.03 0.06 0.02 0.03 -0.03 0.01 -0.02 -0.05 16 6 -0.10 0.02 0.08 0.04 0.02 -0.04 0.01 -0.01 -0.05 17 6 -0.01 0.01 -0.01 -0.02 -0.01 -0.02 -0.02 0.00 -0.03 18 6 0.14 0.00 -0.16 -0.14 -0.01 0.06 0.08 -0.00 -0.09 19 6 0.11 0.01 -0.14 -0.12 -0.00 0.03 0.06 -0.00 -0.07 20 6 -0.04 0.02 0.01 -0.00 0.03 -0.05 -0.03 -0.02 -0.00 21 6 0.11 -0.02 0.07 0.07 0.08 0.03 0.05 -0.04 -0.01 22 6 0.13 -0.02 0.08 0.14 0.08 0.06 0.16 -0.04 -0.00 23 6 -0.07 -0.03 0.03 0.02 -0.00 -0.04 0.01 0.01 -0.02 24 6 0.03 -0.03 0.06 0.13 -0.02 0.04 0.16 0.03 -0.01 25 6 -0.03 -0.03 0.05 0.03 -0.07 0.03 0.08 0.07 -0.06 26 6 -0.06 -0.02 0.05 -0.04 -0.08 0.01 -0.00 0.08 -0.08 27 6 -0.08 -0.01 0.04 -0.12 -0.09 -0.00 -0.10 0.10 -0.13 28 6 -0.08 -0.01 0.03 -0.13 -0.09 -0.00 -0.11 0.10 -0.15 29 6 -0.08 -0.02 0.02 -0.12 -0.09 -0.00 -0.09 0.09 -0.15 30 6 -0.06 -0.03 0.03 -0.04 -0.08 0.02 0.01 0.07 -0.12 31 6 -0.01 0.02 0.04 -0.02 0.00 -0.01 -0.01 -0.01 -0.09 32 1 0.30 -0.05 -0.09 -0.06 0.13 0.09 -0.19 0.05 0.11 33 1 -0.05 0.03 -0.08 0.12 -0.08 -0.07 0.04 -0.01 0.10 34 1 -0.17 0.02 0.15 0.11 0.02 -0.07 -0.02 -0.01 -0.05 35 1 0.27 0.01 -0.30 -0.22 -0.03 0.13 0.14 0.01 -0.16 36 1 0.15 -0.02 0.09 0.15 0.08 0.02 0.07 -0.04 -0.00 37 1 -0.18 -0.03 0.00 -0.07 -0.02 -0.10 -0.12 0.02 -0.03 38 1 -0.04 -0.02 0.06 -0.00 -0.08 0.02 0.03 0.08 -0.06 39 1 -0.08 -0.01 0.05 -0.14 -0.10 -0.01 -0.13 0.11 -0.12 40 1 -0.09 -0.02 0.01 -0.15 -0.09 -0.00 -0.12 0.09 -0.17 41 1 -0.05 -0.04 0.03 -0.02 -0.07 0.03 0.04 0.06 -0.13 42 1 -0.10 0.08 -0.21 0.11 -0.19 0.14 0.00 -0.04 0.16 43 1 0.02 0.12 -0.16 -0.11 -0.27 0.03 -0.07 -0.06 0.15 13 14 15 A A A Frequencies -- 154.9456 165.1856 174.9504 Red. masses -- 8.4348 8.7613 9.3807 Frc consts -- 0.1193 0.1409 0.1692 IR Inten -- 11.9589 21.4791 1.7198 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.12 -0.08 -0.02 0.09 -0.01 0.02 -0.10 0.10 2 9 -0.03 -0.09 0.17 -0.16 0.14 -0.05 -0.14 -0.04 0.12 3 9 -0.17 0.05 0.24 -0.08 -0.20 0.14 -0.14 0.24 -0.03 4 8 -0.17 0.01 0.11 0.17 -0.07 -0.02 -0.03 0.02 -0.22 5 1 -0.19 0.12 0.11 0.20 -0.17 -0.17 -0.05 0.08 -0.01 6 7 0.08 0.04 -0.09 -0.08 -0.01 0.02 -0.06 -0.00 -0.08 7 7 -0.06 -0.05 0.08 0.06 0.02 -0.01 0.07 -0.04 0.03 8 7 -0.03 -0.14 -0.00 0.10 0.05 0.02 0.17 -0.07 0.02 9 7 -0.13 0.08 -0.04 0.04 0.10 -0.01 -0.01 -0.05 -0.01 10 7 -0.06 0.08 -0.13 0.05 0.31 -0.05 -0.08 0.09 0.07 11 6 0.00 0.05 0.02 -0.04 -0.02 -0.01 -0.07 0.01 -0.03 12 6 0.05 -0.09 -0.10 0.01 0.03 0.04 0.09 -0.05 -0.06 13 6 0.01 -0.19 0.02 0.04 0.07 0.00 0.11 -0.10 0.01 14 6 -0.01 -0.00 0.04 0.03 -0.05 -0.06 0.05 -0.00 -0.08 15 6 0.04 0.02 0.05 0.01 -0.14 -0.11 0.16 0.11 -0.15 16 6 0.06 -0.01 0.06 -0.00 -0.08 -0.14 0.20 0.09 -0.18 17 6 0.06 -0.04 0.05 -0.02 0.01 -0.07 0.02 0.03 -0.07 18 6 0.13 -0.04 -0.05 0.05 0.01 -0.01 -0.07 0.02 -0.09 19 6 0.08 0.00 -0.02 0.05 -0.03 0.03 -0.05 0.03 -0.12 20 6 -0.01 0.02 0.08 -0.01 -0.13 -0.01 0.03 0.12 -0.11 21 6 0.02 0.10 0.00 -0.03 -0.00 -0.08 0.04 -0.10 -0.03 22 6 -0.06 0.11 -0.03 0.01 0.08 -0.02 0.04 -0.09 0.00 23 6 0.02 0.06 -0.10 0.02 0.10 -0.01 -0.08 -0.03 0.07 24 6 -0.08 0.04 -0.07 0.05 0.11 -0.00 -0.07 -0.01 0.02 25 6 -0.04 -0.01 -0.06 0.03 0.03 0.03 -0.07 0.01 0.04 26 6 0.01 -0.04 -0.08 0.02 -0.05 -0.03 -0.04 0.01 0.06 27 6 0.08 -0.07 -0.05 -0.03 -0.16 0.00 0.02 -0.01 0.09 28 6 0.10 -0.07 -0.02 -0.07 -0.17 0.09 0.03 -0.01 0.13 29 6 0.07 -0.04 -0.00 -0.07 -0.11 0.15 0.01 -0.01 0.12 30 6 -0.00 -0.01 -0.03 -0.02 0.00 0.12 -0.05 0.00 0.09 31 6 0.04 -0.04 -0.05 -0.03 -0.07 0.06 -0.00 0.02 0.12 32 1 -0.00 0.15 0.07 -0.10 -0.05 -0.04 -0.18 0.05 -0.03 33 1 0.10 -0.14 -0.18 0.02 0.05 0.07 0.15 -0.08 -0.09 34 1 0.07 -0.01 0.09 -0.05 -0.08 -0.18 0.28 0.09 -0.19 35 1 0.18 -0.06 -0.12 0.07 0.05 -0.01 -0.14 -0.00 -0.02 36 1 0.05 0.10 -0.04 -0.06 0.01 -0.15 0.01 -0.10 -0.01 37 1 0.08 0.04 -0.11 0.01 0.10 -0.02 -0.11 -0.01 0.09 38 1 -0.00 -0.03 -0.12 0.05 -0.03 -0.09 -0.05 0.01 0.06 39 1 0.11 -0.08 -0.06 -0.03 -0.23 -0.06 0.05 -0.03 0.08 40 1 0.08 -0.05 0.04 -0.10 -0.12 0.23 0.03 -0.01 0.13 41 1 -0.02 0.00 -0.02 -0.02 0.08 0.18 -0.07 0.03 0.11 42 1 0.15 -0.23 0.09 -0.05 0.09 -0.02 0.16 -0.11 0.06 43 1 -0.06 -0.31 -0.02 0.05 0.13 0.04 0.02 -0.16 0.03 16 17 18 A A A Frequencies -- 190.0015 221.4671 239.6125 Red. masses -- 7.5364 7.2612 6.9204 Frc consts -- 0.1603 0.2098 0.2341 IR Inten -- 3.7920 7.6673 6.3285 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.02 -0.03 -0.01 -0.07 0.12 0.00 0.06 -0.11 2 9 0.03 -0.07 0.11 0.14 -0.06 -0.03 0.05 0.04 -0.12 3 9 -0.00 0.08 0.04 0.01 0.10 -0.05 -0.07 -0.00 -0.02 4 8 0.01 0.01 -0.04 -0.01 -0.04 -0.15 0.09 0.00 -0.06 5 1 0.01 0.02 -0.09 -0.02 -0.05 0.08 0.10 -0.04 -0.05 6 7 0.03 -0.01 -0.05 -0.04 0.01 0.02 -0.07 0.01 -0.11 7 7 -0.00 -0.01 -0.06 0.03 -0.00 0.06 0.13 -0.05 0.07 8 7 -0.02 -0.01 -0.05 0.06 -0.01 0.05 0.24 -0.10 0.04 9 7 -0.15 -0.01 -0.05 0.02 0.04 -0.10 -0.06 -0.01 0.02 10 7 0.18 0.02 0.06 0.04 0.11 -0.13 -0.02 -0.03 0.11 11 6 0.02 -0.01 -0.05 -0.03 0.01 0.04 -0.07 0.02 -0.02 12 6 0.00 -0.01 -0.05 0.02 -0.01 0.03 0.14 -0.07 -0.07 13 6 0.02 -0.00 -0.03 -0.01 -0.02 0.02 0.10 -0.07 0.01 14 6 0.03 0.00 -0.00 -0.01 -0.05 -0.03 0.05 0.00 -0.03 15 6 0.06 0.04 0.01 -0.11 0.06 0.13 -0.13 0.00 0.09 16 6 0.09 0.02 0.02 -0.19 0.05 0.22 -0.25 0.01 0.17 17 6 0.06 -0.01 0.03 -0.04 0.01 0.08 -0.09 0.01 0.03 18 6 0.03 -0.01 0.02 0.01 0.01 -0.02 0.01 0.01 -0.07 19 6 0.03 0.01 0.00 -0.01 0.03 -0.02 -0.04 0.01 -0.03 20 6 0.04 0.05 0.02 -0.05 0.06 0.06 -0.10 -0.00 0.03 21 6 -0.12 -0.02 -0.04 0.04 -0.11 -0.03 0.06 0.03 -0.01 22 6 -0.25 -0.02 -0.07 0.01 -0.08 -0.03 -0.04 0.05 -0.02 23 6 0.27 0.01 0.09 -0.03 0.09 0.08 0.06 -0.03 -0.07 24 6 0.17 0.01 0.05 0.01 0.12 -0.04 0.01 -0.06 0.01 25 6 0.20 0.01 0.06 0.03 0.14 -0.08 0.01 -0.08 0.05 26 6 0.09 0.01 0.04 0.05 0.03 -0.17 -0.02 -0.01 0.12 27 6 -0.13 -0.01 -0.02 0.03 -0.13 -0.13 -0.03 0.07 0.09 28 6 -0.22 -0.01 -0.04 -0.00 -0.15 -0.03 -0.03 0.08 0.05 29 6 -0.12 -0.01 -0.02 -0.02 -0.03 0.06 -0.01 0.01 -0.00 30 6 0.10 0.00 0.04 0.00 0.12 0.01 0.01 -0.07 0.03 31 6 -0.11 -0.00 -0.01 0.01 -0.14 -0.04 -0.03 0.09 0.06 32 1 0.04 -0.01 -0.05 -0.06 0.02 0.04 -0.21 0.08 -0.02 33 1 -0.00 -0.01 -0.05 0.02 -0.01 0.02 0.21 -0.11 -0.12 34 1 0.12 0.02 0.02 -0.23 0.06 0.27 -0.34 0.01 0.21 35 1 -0.01 -0.03 0.05 0.10 0.00 -0.12 0.12 0.01 -0.19 36 1 -0.11 -0.02 -0.02 0.07 -0.11 -0.01 0.12 0.03 -0.04 37 1 0.52 0.01 0.16 -0.07 0.14 0.15 0.14 -0.07 -0.10 38 1 0.14 0.01 0.06 0.10 0.05 -0.28 -0.04 -0.02 0.18 39 1 -0.21 -0.01 -0.04 0.05 -0.21 -0.20 -0.04 0.11 0.12 40 1 -0.18 -0.01 -0.04 -0.05 -0.06 0.19 0.01 0.03 -0.08 41 1 0.17 0.01 0.06 -0.01 0.20 0.08 0.02 -0.10 0.00 42 1 0.03 -0.00 -0.04 -0.04 -0.02 0.04 0.17 -0.09 0.02 43 1 0.05 -0.00 -0.05 -0.04 -0.01 0.05 -0.01 -0.10 0.08 19 20 21 A A A Frequencies -- 276.0167 286.2964 294.8834 Red. masses -- 10.5213 6.0942 6.7737 Frc consts -- 0.4723 0.2943 0.3470 IR Inten -- 5.5286 3.5535 4.0740 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.17 -0.14 -0.02 0.03 -0.04 0.03 -0.06 2 9 -0.12 0.18 -0.12 -0.02 0.02 -0.02 0.00 0.04 -0.00 3 9 -0.10 0.12 -0.11 -0.01 -0.02 -0.01 -0.04 0.13 -0.05 4 8 0.20 0.02 0.41 -0.10 0.03 0.11 0.33 -0.09 -0.08 5 1 0.24 -0.08 0.17 -0.10 0.13 -0.05 0.39 -0.34 -0.20 6 7 0.03 0.02 -0.11 -0.04 -0.01 -0.02 0.08 0.04 0.01 7 7 0.01 -0.06 0.04 0.08 0.02 -0.06 -0.17 -0.07 0.14 8 7 0.03 -0.12 -0.01 0.11 0.05 -0.01 -0.23 -0.14 0.03 9 7 -0.12 -0.00 0.04 0.06 0.00 0.03 0.10 0.02 0.01 10 7 0.10 -0.05 -0.13 -0.12 -0.02 -0.08 -0.08 0.00 0.00 11 6 -0.01 0.03 -0.01 -0.02 -0.02 -0.05 0.04 0.05 0.12 12 6 0.05 -0.08 -0.10 0.06 0.03 0.01 -0.12 -0.10 -0.04 13 6 0.10 -0.03 0.01 0.03 0.02 -0.01 -0.03 -0.02 0.03 14 6 0.08 0.06 0.12 0.01 0.02 0.02 0.03 -0.05 0.01 15 6 0.01 -0.02 -0.02 -0.01 -0.01 -0.00 0.03 -0.00 0.01 16 6 -0.01 -0.00 -0.06 -0.01 -0.01 -0.01 -0.00 0.02 0.01 17 6 -0.03 0.03 -0.07 -0.01 -0.00 -0.01 0.01 0.02 0.00 18 6 -0.04 0.02 -0.07 -0.00 -0.00 -0.01 0.00 0.02 -0.01 19 6 -0.06 -0.01 -0.05 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 20 6 -0.04 -0.00 -0.06 -0.01 -0.01 -0.01 0.01 0.02 -0.00 21 6 0.03 0.07 0.11 0.06 0.01 0.04 -0.05 -0.04 -0.04 22 6 -0.05 -0.00 0.07 -0.03 -0.01 0.01 0.01 0.01 -0.00 23 6 -0.09 -0.00 0.13 0.30 0.01 0.13 0.12 0.01 -0.01 24 6 -0.07 0.01 0.05 0.13 0.01 0.05 0.09 0.01 0.01 25 6 0.05 0.00 0.02 -0.10 0.01 -0.03 -0.04 -0.00 -0.01 26 6 0.10 -0.04 -0.03 -0.18 -0.02 -0.07 -0.10 0.00 -0.02 27 6 0.01 -0.05 -0.07 0.01 -0.02 -0.02 -0.00 0.01 0.01 28 6 -0.05 -0.06 -0.14 0.21 -0.01 0.02 0.10 0.01 0.04 29 6 0.02 -0.01 -0.08 -0.00 -0.00 -0.01 -0.01 0.00 0.01 30 6 0.10 0.01 -0.05 -0.18 -0.00 -0.06 -0.10 -0.01 -0.02 31 6 -0.03 -0.06 -0.16 0.19 -0.01 0.01 0.09 0.01 0.05 32 1 -0.04 0.10 0.02 -0.07 -0.05 -0.08 0.15 0.15 0.19 33 1 0.09 -0.13 -0.17 0.08 0.05 0.04 -0.16 -0.15 -0.13 34 1 -0.04 -0.01 -0.02 -0.00 -0.01 -0.02 -0.03 0.02 0.03 35 1 -0.05 0.01 -0.07 0.00 -0.01 -0.02 0.00 0.01 -0.01 36 1 -0.05 0.07 0.16 0.17 0.00 0.11 -0.06 -0.03 -0.11 37 1 -0.10 0.02 0.16 0.50 0.02 0.20 0.16 0.00 -0.01 38 1 0.16 -0.03 -0.05 -0.32 -0.03 -0.12 -0.17 -0.01 -0.04 39 1 -0.01 -0.02 -0.05 0.01 -0.02 -0.02 -0.01 0.00 -0.00 40 1 0.01 -0.02 -0.04 -0.01 -0.01 0.01 -0.02 0.00 0.00 41 1 0.15 -0.03 -0.06 -0.28 -0.01 -0.09 -0.16 -0.00 -0.02 42 1 0.17 -0.03 -0.09 0.01 0.02 0.02 0.01 -0.01 -0.11 43 1 0.09 -0.02 0.03 0.03 0.02 -0.01 0.00 0.02 0.04 22 23 24 A A A Frequencies -- 312.6306 345.3607 362.7885 Red. masses -- 10.5232 8.0161 4.5602 Frc consts -- 0.6060 0.5633 0.3536 IR Inten -- 9.6315 31.7112 17.0079 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.21 -0.18 0.01 0.06 -0.06 -0.03 -0.00 0.00 2 9 -0.01 0.05 -0.03 -0.06 0.15 -0.06 -0.06 0.03 -0.04 3 9 -0.03 0.02 -0.03 -0.06 0.31 -0.10 0.00 -0.11 -0.01 4 8 -0.03 0.05 0.35 -0.10 -0.26 0.05 -0.00 0.11 -0.16 5 1 -0.01 0.12 -0.12 -0.13 -0.18 0.08 -0.03 0.19 -0.05 6 7 0.02 0.01 0.02 -0.03 -0.02 0.10 0.03 0.01 0.06 7 7 -0.04 -0.00 0.03 0.02 0.08 -0.08 -0.08 0.00 0.05 8 7 -0.04 -0.01 0.01 -0.00 0.14 -0.02 -0.10 -0.01 0.01 9 7 0.03 -0.13 -0.19 -0.06 0.04 -0.02 -0.13 -0.00 -0.02 10 7 -0.04 0.13 0.17 0.01 -0.00 0.02 0.03 0.00 -0.00 11 6 0.01 0.01 0.03 0.01 -0.04 -0.02 0.02 0.01 0.06 12 6 -0.02 -0.01 0.01 -0.03 0.11 0.10 -0.08 -0.00 0.04 13 6 0.02 0.00 0.01 -0.04 -0.08 0.01 0.07 -0.02 0.02 14 6 0.03 0.07 0.03 0.02 -0.26 0.03 0.09 0.07 0.02 15 6 0.00 -0.00 -0.00 0.05 -0.08 0.07 -0.01 0.01 0.01 16 6 -0.02 -0.01 0.02 0.01 -0.05 0.03 0.02 -0.02 -0.03 17 6 -0.01 0.00 0.01 0.03 -0.04 0.01 -0.00 -0.03 -0.03 18 6 0.00 -0.00 -0.01 0.05 -0.06 0.01 0.00 -0.03 -0.05 19 6 -0.02 0.03 -0.01 0.02 -0.13 0.04 -0.05 -0.01 -0.01 20 6 -0.02 0.00 -0.02 0.06 -0.05 0.06 -0.06 -0.01 0.00 21 6 0.08 0.04 -0.00 0.18 -0.12 -0.01 0.34 -0.00 0.12 22 6 0.05 -0.16 -0.16 -0.01 0.03 0.00 -0.00 0.00 0.01 23 6 0.06 -0.07 -0.13 0.04 0.02 -0.04 0.09 -0.00 0.03 24 6 0.02 -0.03 -0.13 -0.03 0.01 -0.03 -0.07 -0.00 -0.01 25 6 0.02 0.15 -0.11 -0.00 -0.03 0.00 -0.02 0.01 -0.00 26 6 0.03 0.17 -0.09 0.01 -0.01 0.02 0.03 0.01 0.00 27 6 0.01 0.04 -0.03 0.01 0.01 0.02 0.03 -0.00 0.00 28 6 -0.06 -0.00 0.16 -0.02 0.01 0.00 -0.04 -0.01 -0.01 29 6 -0.05 0.03 0.17 0.01 -0.01 -0.01 0.01 0.00 0.00 30 6 -0.02 0.15 0.09 0.02 -0.03 0.01 0.04 0.01 0.01 31 6 -0.07 -0.03 0.22 -0.03 0.02 0.00 -0.05 -0.01 -0.02 32 1 0.03 0.02 0.04 0.03 -0.13 -0.06 0.08 0.02 0.08 33 1 -0.03 -0.01 -0.00 -0.06 0.17 0.20 -0.11 0.00 0.04 34 1 -0.03 -0.02 0.01 0.02 -0.05 0.04 0.06 -0.02 -0.06 35 1 0.02 -0.02 -0.04 0.06 -0.04 0.02 0.04 -0.04 -0.10 36 1 0.07 0.02 0.16 0.43 -0.11 -0.13 0.66 -0.02 0.22 37 1 0.09 -0.05 -0.10 0.11 0.01 -0.04 0.25 -0.00 0.07 38 1 0.04 0.17 -0.13 0.02 -0.02 0.05 0.04 0.01 -0.00 39 1 0.05 -0.10 -0.13 0.01 0.02 0.03 0.05 -0.00 0.01 40 1 -0.06 0.02 0.21 0.02 -0.00 -0.03 0.03 0.00 0.02 41 1 -0.04 0.29 0.20 0.04 -0.04 0.00 0.07 0.02 0.02 42 1 0.06 -0.00 -0.01 -0.23 -0.05 0.17 0.19 -0.05 0.06 43 1 0.02 -0.01 -0.00 0.10 -0.05 -0.09 0.03 -0.12 -0.05 25 26 27 A A A Frequencies -- 381.1514 395.4347 401.8261 Red. masses -- 7.6578 3.3419 2.7091 Frc consts -- 0.6555 0.3079 0.2577 IR Inten -- 2.7818 40.5678 2.2898 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 2 9 0.05 -0.01 -0.19 -0.07 0.11 -0.05 0.04 -0.10 0.05 3 9 -0.07 0.04 0.19 0.04 0.07 -0.00 0.01 -0.02 0.01 4 8 -0.01 0.04 -0.01 -0.07 0.08 -0.09 -0.02 -0.09 0.07 5 1 -0.02 0.07 0.05 -0.11 0.12 0.26 -0.01 -0.09 -0.15 6 7 0.01 0.00 0.01 -0.00 0.02 -0.06 -0.01 0.02 -0.03 7 7 -0.03 0.00 0.00 0.01 -0.05 0.07 0.01 -0.03 0.06 8 7 -0.03 0.00 -0.00 0.03 -0.09 0.03 0.03 -0.06 0.03 9 7 -0.02 0.00 -0.01 0.01 -0.01 0.00 -0.04 0.01 -0.01 10 7 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.02 -0.00 0.00 11 6 0.01 0.00 0.01 -0.02 0.03 0.02 -0.02 0.03 0.03 12 6 -0.02 0.00 0.01 0.03 -0.07 -0.05 0.03 -0.04 -0.02 13 6 0.03 -0.01 0.01 -0.06 0.15 -0.04 -0.09 0.12 -0.05 14 6 0.03 0.02 0.00 -0.02 0.04 0.00 -0.03 -0.08 -0.00 15 6 0.10 0.03 -0.10 -0.03 -0.01 0.05 -0.01 -0.01 -0.01 16 6 -0.10 0.00 0.06 0.06 -0.11 0.02 0.00 0.08 -0.07 17 6 -0.23 -0.05 0.12 0.05 -0.12 0.02 -0.03 0.09 -0.03 18 6 -0.25 -0.05 0.23 0.06 -0.13 0.07 -0.05 0.09 -0.01 19 6 0.26 -0.07 -0.24 0.04 -0.09 0.02 0.03 0.03 -0.02 20 6 0.27 0.00 -0.19 0.02 -0.01 0.07 0.02 -0.00 -0.03 21 6 0.05 0.01 0.01 -0.03 0.02 0.01 0.12 -0.05 0.02 22 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 23 6 0.01 0.00 0.01 -0.01 -0.01 0.00 0.04 0.01 -0.00 24 6 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.04 0.01 -0.01 25 6 -0.00 -0.01 0.00 0.01 0.02 -0.01 -0.03 -0.01 -0.00 26 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 27 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.00 0.02 28 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.00 -0.01 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 30 6 0.01 -0.01 0.00 -0.01 0.02 -0.00 0.04 -0.01 0.01 31 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.00 -0.01 32 1 0.02 -0.00 0.01 -0.05 0.10 0.05 -0.05 0.07 0.04 33 1 -0.03 0.01 0.01 0.06 -0.11 -0.12 0.05 -0.07 -0.06 34 1 -0.07 -0.00 0.11 0.16 -0.11 0.07 -0.03 0.08 -0.13 35 1 -0.43 0.01 0.47 0.02 -0.16 0.09 -0.05 0.15 0.02 36 1 0.06 0.00 0.03 -0.05 0.02 0.03 0.28 -0.05 0.02 37 1 0.03 0.01 0.02 -0.02 -0.02 -0.01 0.10 0.01 0.02 38 1 0.00 -0.01 0.01 -0.00 0.02 -0.02 -0.03 -0.01 0.01 39 1 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.09 0.01 0.03 40 1 0.01 -0.00 -0.00 -0.01 0.00 0.02 -0.01 -0.00 -0.01 41 1 0.01 -0.01 -0.00 -0.02 0.03 0.00 0.09 -0.01 0.02 42 1 0.07 -0.02 0.03 -0.30 0.26 -0.38 -0.41 0.24 -0.36 43 1 0.02 -0.05 -0.02 0.08 0.51 0.15 0.10 0.51 0.13 28 29 30 A A A Frequencies -- 406.1496 443.8087 452.0190 Red. masses -- 2.9252 8.9895 6.2143 Frc consts -- 0.2843 1.0432 0.7481 IR Inten -- 0.0066 507.2615 50.6647 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.01 0.03 -0.06 -0.00 0.06 -0.08 2 9 0.00 -0.01 0.00 -0.19 -0.21 -0.15 0.06 0.07 0.06 3 9 0.00 -0.00 0.00 0.23 0.11 0.16 -0.08 -0.03 -0.07 4 8 -0.00 -0.01 0.01 0.09 0.00 0.00 0.02 -0.04 -0.07 5 1 -0.00 -0.01 -0.03 0.10 -0.15 0.26 0.05 -0.08 -0.40 6 7 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 7 7 -0.00 -0.00 0.01 0.03 0.01 -0.02 0.04 -0.00 -0.03 8 7 0.00 -0.01 0.00 0.02 0.02 -0.01 0.03 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.02 -0.06 0.08 0.00 -0.11 0.20 10 7 0.00 -0.00 0.00 0.01 0.02 -0.02 0.07 0.02 -0.06 11 6 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.01 -0.04 12 6 0.00 -0.00 -0.00 0.02 0.01 -0.00 0.03 0.01 -0.02 13 6 -0.01 0.01 -0.01 -0.02 -0.05 0.02 -0.03 -0.02 0.02 14 6 -0.00 -0.01 0.00 -0.04 0.01 0.06 -0.05 -0.03 0.05 15 6 -0.00 -0.00 -0.00 -0.08 0.08 0.05 -0.03 -0.04 0.06 16 6 -0.00 0.01 -0.01 -0.05 0.17 -0.12 0.07 -0.04 -0.01 17 6 -0.01 0.01 -0.00 -0.13 -0.02 -0.26 0.04 0.03 0.08 18 6 -0.01 0.01 -0.00 -0.03 0.01 -0.09 -0.04 0.01 0.05 19 6 0.00 0.00 -0.00 0.01 -0.23 0.10 0.06 0.05 -0.09 20 6 0.00 -0.00 -0.00 0.09 0.08 0.24 -0.04 -0.04 -0.06 21 6 0.02 -0.01 0.00 -0.02 0.02 0.07 -0.07 -0.02 0.11 22 6 -0.00 0.00 -0.00 -0.01 0.01 0.07 0.01 0.01 0.15 23 6 0.01 0.00 0.00 0.02 -0.09 0.01 0.08 -0.16 -0.00 24 6 0.00 0.00 -0.00 -0.01 -0.10 0.05 -0.06 -0.15 0.11 25 6 -0.01 -0.00 -0.00 -0.01 0.08 -0.02 -0.14 0.13 -0.02 26 6 0.20 0.01 0.05 0.01 0.07 -0.05 0.01 0.11 -0.06 27 6 -0.20 -0.01 -0.05 0.02 0.00 -0.04 0.09 0.00 -0.03 28 6 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.04 -0.03 -0.04 29 6 0.20 0.01 0.05 -0.00 0.04 0.03 0.06 0.09 0.07 30 6 -0.20 -0.02 -0.05 -0.01 0.10 -0.00 -0.02 0.18 0.01 31 6 -0.00 0.00 0.00 -0.01 -0.07 0.01 -0.11 -0.14 -0.05 32 1 -0.00 0.01 0.01 -0.02 -0.03 -0.03 -0.02 -0.02 -0.05 33 1 0.00 -0.01 -0.01 0.04 0.02 0.01 0.05 0.01 -0.02 34 1 -0.00 0.01 -0.02 0.02 0.16 -0.01 0.08 -0.04 -0.13 35 1 -0.01 0.02 0.00 0.05 0.28 0.03 -0.10 -0.05 0.07 36 1 0.06 -0.01 0.01 -0.03 0.02 0.07 -0.10 -0.01 0.05 37 1 -0.01 0.01 0.00 0.04 -0.15 -0.07 0.16 -0.27 -0.12 38 1 0.46 0.03 0.12 0.03 0.08 -0.12 0.11 0.13 -0.16 39 1 -0.41 -0.03 -0.10 0.03 -0.03 -0.06 0.19 -0.02 -0.03 40 1 0.45 0.03 0.11 -0.01 0.03 0.10 0.14 0.08 0.22 41 1 -0.42 -0.04 -0.11 -0.01 0.13 0.02 0.05 0.22 0.06 42 1 -0.05 0.03 -0.04 0.12 -0.10 0.15 -0.01 -0.03 0.06 43 1 0.02 0.06 0.01 -0.12 -0.20 -0.04 -0.03 -0.05 -0.00 31 32 33 A A A Frequencies -- 462.2124 485.8850 496.7028 Red. masses -- 5.4352 5.3776 1.1887 Frc consts -- 0.6841 0.7480 0.1728 IR Inten -- 0.6164 11.3430 42.1331 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.02 0.00 0.02 -0.01 -0.02 0.01 -0.01 2 9 0.02 0.01 0.02 0.02 -0.02 -0.00 0.02 0.01 0.02 3 9 -0.03 -0.04 -0.03 -0.03 0.02 0.03 -0.02 -0.03 -0.00 4 8 -0.01 -0.03 -0.02 -0.07 0.02 -0.03 0.02 -0.02 -0.01 5 1 -0.02 -0.02 0.10 -0.10 0.15 0.04 -0.04 -0.09 0.97 6 7 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.01 7 7 0.01 0.00 -0.00 -0.03 -0.01 0.01 0.00 0.00 -0.00 8 7 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 9 7 -0.11 -0.04 0.04 -0.03 -0.05 0.07 -0.00 -0.01 -0.00 10 7 -0.10 -0.00 -0.05 0.00 0.00 -0.04 0.00 0.01 0.02 11 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.06 0.06 0.00 -0.01 -0.01 -0.00 14 6 0.02 -0.03 0.05 0.06 -0.01 -0.00 0.00 -0.01 0.01 15 6 -0.03 -0.01 0.05 0.25 -0.06 -0.21 -0.00 0.00 -0.01 16 6 0.04 0.02 -0.04 -0.17 0.01 0.12 0.01 0.01 -0.00 17 6 0.01 0.04 0.00 -0.01 0.03 -0.01 0.03 0.02 -0.01 18 6 -0.05 0.04 0.00 0.09 0.02 -0.10 -0.03 0.02 -0.01 19 6 0.04 0.01 -0.07 -0.21 -0.04 0.23 -0.01 0.00 -0.02 20 6 -0.03 -0.02 -0.02 0.19 -0.07 -0.15 -0.00 0.00 -0.03 21 6 0.08 -0.02 0.07 -0.01 0.01 0.01 0.01 0.01 -0.01 22 6 -0.12 0.00 0.02 -0.01 0.02 0.03 0.01 0.01 -0.00 23 6 -0.14 -0.06 -0.05 -0.01 -0.07 0.01 0.02 -0.02 0.01 24 6 0.06 -0.06 0.06 -0.01 -0.06 0.05 0.01 -0.02 -0.01 25 6 0.28 0.07 0.08 0.01 0.05 0.02 -0.01 -0.00 -0.02 26 6 0.02 0.04 -0.02 0.01 0.03 -0.00 -0.00 0.01 -0.02 27 6 -0.17 -0.01 -0.06 -0.01 -0.00 -0.01 0.01 0.01 -0.01 28 6 0.10 -0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.01 29 6 -0.18 0.02 -0.02 -0.02 0.04 0.02 0.01 -0.01 -0.00 30 6 0.01 0.07 0.01 -0.00 0.06 0.01 -0.00 -0.00 -0.01 31 6 0.28 -0.03 0.07 0.03 -0.05 -0.01 -0.02 -0.00 0.02 32 1 -0.00 -0.00 -0.00 0.02 0.02 0.02 0.00 -0.00 -0.00 33 1 0.01 0.00 0.00 -0.04 -0.02 -0.02 0.00 0.01 0.01 34 1 0.06 0.02 -0.09 -0.49 0.01 0.29 -0.02 0.01 0.11 35 1 -0.10 0.03 0.06 0.21 0.05 -0.21 -0.08 0.01 0.04 36 1 0.19 -0.03 0.07 -0.04 0.01 -0.02 -0.01 0.01 -0.04 37 1 -0.21 -0.10 -0.13 -0.00 -0.11 -0.05 0.03 -0.03 -0.00 38 1 -0.13 0.04 -0.10 0.00 0.04 -0.05 0.00 0.01 -0.01 39 1 -0.42 -0.04 -0.14 -0.03 -0.00 -0.02 0.03 -0.01 -0.02 40 1 -0.44 -0.01 -0.05 -0.05 0.03 0.06 0.03 -0.00 -0.01 41 1 -0.17 0.07 -0.03 -0.02 0.07 0.01 0.00 0.01 -0.00 42 1 -0.05 0.02 -0.02 -0.08 0.11 -0.14 -0.04 -0.00 -0.00 43 1 0.05 0.05 0.00 0.19 0.22 0.04 0.01 0.01 -0.00 34 35 36 A A A Frequencies -- 536.3847 545.6067 560.7001 Red. masses -- 6.0401 7.0978 6.2559 Frc consts -- 1.0239 1.2449 1.1588 IR Inten -- 967.1188 57.7602 0.4978 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 -0.03 -0.03 0.13 0.13 -0.07 -0.04 -0.01 2 9 -0.06 0.01 -0.06 -0.02 0.01 -0.02 0.03 -0.00 0.05 3 9 0.10 -0.04 0.10 0.03 -0.01 0.03 -0.03 0.05 -0.02 4 8 0.07 -0.10 0.07 0.02 -0.03 0.02 0.06 0.04 -0.03 5 1 0.10 -0.30 0.14 0.06 -0.09 -0.42 0.10 -0.15 -0.04 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 7 7 0.03 0.01 0.00 0.02 0.00 -0.00 0.04 0.00 -0.00 8 7 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 -0.01 -0.02 0.02 -0.01 -0.04 0.05 -0.14 0.01 -0.04 10 7 0.02 -0.03 -0.09 -0.08 0.12 0.23 -0.10 -0.01 -0.02 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 12 6 0.03 0.01 0.01 0.01 0.00 -0.00 0.04 0.00 0.00 13 6 -0.12 -0.04 -0.03 -0.05 -0.01 -0.01 -0.15 -0.03 -0.02 14 6 -0.10 -0.03 -0.07 -0.05 -0.01 -0.02 -0.13 0.06 -0.04 15 6 -0.01 0.17 -0.11 0.00 0.06 -0.04 -0.05 -0.05 -0.02 16 6 0.03 -0.07 0.06 0.01 -0.03 0.03 -0.03 -0.04 -0.03 17 6 0.03 -0.15 0.02 0.01 -0.06 0.01 0.06 0.01 -0.02 18 6 0.06 -0.15 0.05 0.03 -0.06 0.02 0.03 0.01 0.05 19 6 -0.13 0.31 -0.02 -0.06 0.11 0.00 0.03 -0.04 0.07 20 6 -0.01 0.23 -0.11 0.01 0.08 -0.06 0.08 -0.06 -0.03 21 6 0.06 -0.06 -0.01 0.02 -0.02 0.01 0.01 0.08 0.02 22 6 -0.01 -0.01 -0.00 -0.02 0.03 0.03 0.36 0.03 0.09 23 6 0.01 0.00 -0.04 -0.02 -0.13 0.05 0.11 0.01 0.03 24 6 -0.04 0.01 0.03 0.00 -0.11 -0.06 -0.15 0.01 -0.05 25 6 -0.01 0.03 0.08 0.06 -0.06 -0.20 -0.04 -0.00 -0.02 26 6 -0.00 -0.00 0.08 0.06 0.02 -0.21 0.11 0.01 0.02 27 6 -0.03 -0.01 0.06 0.04 0.06 -0.21 -0.09 -0.02 -0.02 28 6 0.01 -0.01 -0.03 -0.02 0.04 0.06 -0.14 -0.02 -0.03 29 6 -0.03 0.06 0.04 0.03 -0.11 -0.12 -0.08 -0.02 -0.02 30 6 -0.01 0.05 0.06 0.06 -0.10 -0.15 0.10 0.00 0.02 31 6 0.05 -0.03 -0.07 -0.04 -0.01 0.26 0.27 0.06 0.06 32 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 33 1 0.05 0.01 0.02 0.03 0.00 0.00 0.08 0.00 0.01 34 1 0.14 -0.08 0.30 0.03 -0.03 0.07 -0.15 -0.04 0.02 35 1 0.05 -0.37 -0.12 0.02 -0.15 -0.04 -0.00 0.04 0.12 36 1 0.27 -0.07 0.00 0.14 -0.02 0.02 -0.21 0.09 -0.02 37 1 0.10 -0.02 -0.04 0.01 -0.16 0.02 0.23 0.03 0.08 38 1 -0.01 0.00 0.04 0.05 0.01 -0.13 0.30 0.02 0.07 39 1 -0.06 0.04 0.10 0.07 -0.07 -0.32 0.02 -0.01 0.00 40 1 -0.05 0.04 0.10 0.06 -0.07 -0.29 0.04 -0.01 0.01 41 1 -0.01 0.03 0.04 0.04 -0.05 -0.11 0.29 0.02 0.08 42 1 -0.13 -0.05 0.03 -0.05 -0.02 0.02 0.01 -0.09 0.12 43 1 -0.17 -0.07 -0.01 -0.07 -0.02 -0.00 -0.32 -0.19 -0.01 37 38 39 A A A Frequencies -- 569.0430 572.2220 583.1815 Red. masses -- 3.7152 6.7597 3.7433 Frc consts -- 0.7088 1.3041 0.7501 IR Inten -- 72.7353 3.1747 70.1062 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.03 0.00 -0.00 0.05 0.00 0.03 0.01 -0.00 2 9 -0.01 0.01 0.06 -0.00 0.01 -0.02 -0.03 0.02 0.00 3 9 -0.04 0.02 0.01 0.02 -0.02 0.01 0.00 -0.03 0.02 4 8 0.05 0.04 -0.02 -0.02 -0.02 0.01 -0.03 -0.02 0.01 5 1 0.10 -0.11 -0.22 -0.04 0.04 0.04 -0.04 0.07 -0.08 6 7 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 7 7 0.04 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 7 0.03 0.02 0.00 0.00 -0.04 0.02 0.11 0.01 0.02 10 7 0.03 -0.02 0.03 -0.02 -0.13 0.07 -0.08 -0.00 -0.03 11 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.04 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 13 6 -0.12 -0.02 -0.01 0.05 0.01 0.01 0.07 0.02 0.01 14 6 -0.09 0.04 0.02 0.04 -0.03 0.02 0.06 -0.03 0.04 15 6 -0.08 -0.02 0.05 0.04 0.02 -0.01 -0.00 0.03 0.06 16 6 -0.06 -0.01 0.02 0.03 0.01 0.01 -0.01 0.04 0.05 17 6 0.22 0.00 -0.17 -0.07 -0.01 0.06 0.11 -0.01 -0.10 18 6 -0.02 0.00 0.06 -0.00 -0.01 -0.03 -0.06 -0.01 -0.02 19 6 -0.02 -0.04 0.05 -0.02 0.02 -0.03 -0.03 -0.02 -0.04 20 6 0.13 -0.04 -0.11 -0.04 0.03 0.02 0.01 0.03 -0.03 21 6 0.05 0.04 0.06 -0.03 -0.03 0.00 -0.03 -0.05 -0.00 22 6 -0.12 0.00 -0.02 0.01 -0.02 0.02 -0.17 -0.02 -0.04 23 6 -0.03 0.02 -0.01 0.01 -0.05 0.01 -0.00 0.02 -0.00 24 6 0.04 0.02 0.00 -0.01 -0.04 0.01 0.03 0.01 0.00 25 6 0.04 0.02 -0.01 -0.01 0.12 -0.07 -0.16 -0.02 -0.04 26 6 -0.03 0.01 -0.02 0.01 0.12 -0.04 0.03 -0.01 0.01 27 6 0.02 -0.04 0.02 -0.02 -0.20 0.09 -0.01 0.01 -0.00 28 6 0.06 -0.02 0.03 -0.03 -0.16 0.06 -0.20 -0.01 -0.06 29 6 0.03 -0.05 0.01 0.00 -0.24 0.03 -0.02 0.01 -0.00 30 6 -0.03 0.00 -0.02 0.02 0.10 -0.07 0.05 -0.00 0.02 31 6 -0.10 0.10 -0.06 0.04 0.50 -0.15 0.22 -0.01 0.06 32 1 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 33 1 0.08 0.00 0.00 -0.02 -0.00 -0.01 -0.04 -0.00 -0.01 34 1 -0.37 -0.01 0.21 0.13 0.01 -0.04 -0.11 0.04 0.13 35 1 -0.33 -0.01 0.38 0.09 -0.02 -0.15 -0.24 -0.05 0.15 36 1 0.28 0.03 0.15 -0.09 -0.03 -0.02 0.09 -0.05 0.03 37 1 -0.04 0.04 0.01 0.01 -0.09 -0.04 -0.06 0.03 -0.01 38 1 -0.12 0.01 -0.07 0.11 0.15 -0.22 0.40 0.02 0.12 39 1 -0.05 -0.07 -0.02 0.07 -0.35 -0.02 0.34 0.05 0.09 40 1 -0.06 -0.06 0.01 0.00 -0.27 0.21 0.32 0.04 0.07 41 1 -0.14 0.03 -0.02 0.03 0.25 0.06 0.40 0.01 0.10 42 1 0.01 -0.07 0.09 -0.02 0.03 -0.04 0.01 0.04 -0.04 43 1 -0.23 -0.14 -0.01 0.11 0.07 0.01 0.15 0.08 0.01 40 41 42 A A A Frequencies -- 597.2066 605.9031 636.6973 Red. masses -- 4.1603 6.9425 8.1767 Frc consts -- 0.8742 1.5017 1.9530 IR Inten -- 150.8141 21.2315 1235.5318 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.03 -0.02 0.02 -0.11 -0.07 0.01 -0.13 -0.06 2 9 -0.04 0.05 0.00 0.04 0.11 0.01 -0.11 -0.16 -0.11 3 9 0.02 -0.06 0.04 0.04 -0.07 0.05 -0.06 0.04 -0.07 4 8 -0.06 -0.05 0.01 0.04 -0.03 -0.06 -0.04 -0.04 -0.06 5 1 -0.08 0.12 -0.26 0.06 -0.16 -0.05 -0.09 0.10 0.24 6 7 0.02 0.00 0.01 -0.02 -0.02 -0.06 0.04 -0.01 -0.03 7 7 -0.03 -0.00 -0.00 0.08 -0.01 -0.03 -0.04 -0.01 -0.04 8 7 0.01 -0.00 0.00 -0.03 0.01 0.00 0.02 0.01 0.02 9 7 -0.09 0.00 -0.04 -0.01 0.17 0.06 -0.05 0.16 0.13 10 7 0.02 0.00 0.00 -0.01 0.01 0.05 -0.02 0.01 0.07 11 6 0.01 0.00 0.00 -0.01 -0.02 -0.05 0.02 -0.01 -0.03 12 6 -0.03 -0.00 -0.00 0.07 0.01 -0.03 -0.04 0.00 -0.04 13 6 0.12 0.02 0.02 -0.11 -0.00 0.08 0.15 0.03 0.11 14 6 0.09 -0.05 0.04 -0.10 -0.01 0.17 0.06 -0.05 0.13 15 6 0.00 0.07 0.11 0.10 0.06 0.04 -0.02 -0.06 0.01 16 6 -0.00 0.08 0.10 0.12 0.09 0.05 -0.05 -0.07 -0.06 17 6 0.16 -0.02 -0.14 -0.11 0.02 0.16 -0.01 -0.03 -0.10 18 6 -0.11 -0.04 -0.04 -0.09 -0.05 -0.19 0.13 0.07 0.18 19 6 -0.07 -0.03 -0.09 -0.17 -0.17 -0.04 0.11 0.34 0.09 20 6 -0.01 0.07 -0.04 0.07 0.02 -0.08 -0.02 -0.01 -0.04 21 6 -0.07 -0.07 -0.03 -0.05 -0.03 0.20 -0.07 -0.05 0.16 22 6 0.24 -0.05 0.08 -0.05 0.01 0.13 -0.00 0.05 0.19 23 6 0.03 0.02 0.01 0.01 0.13 -0.06 0.03 0.08 -0.09 24 6 -0.04 0.01 -0.02 0.01 0.11 -0.02 0.00 0.09 0.02 25 6 0.06 -0.00 0.02 0.00 -0.03 -0.02 0.00 -0.02 -0.01 26 6 0.01 -0.01 0.00 0.01 -0.05 -0.06 0.03 -0.07 -0.10 27 6 -0.01 0.00 -0.00 0.02 0.01 -0.08 0.03 0.00 -0.12 28 6 0.08 0.01 0.02 -0.00 0.02 0.00 0.00 0.01 -0.00 29 6 -0.01 0.00 -0.00 0.01 -0.01 -0.02 0.00 0.01 -0.01 30 6 -0.00 -0.01 0.00 0.00 -0.05 -0.00 -0.00 -0.03 0.01 31 6 -0.06 -0.01 -0.01 -0.01 0.04 0.03 -0.02 0.09 0.03 32 1 0.02 0.00 0.01 -0.04 -0.01 -0.06 0.02 -0.00 -0.03 33 1 -0.08 -0.00 -0.01 0.17 -0.00 -0.03 -0.11 -0.01 -0.08 34 1 -0.12 0.08 0.22 0.27 0.10 -0.02 -0.15 -0.08 0.02 35 1 -0.36 -0.13 0.17 0.11 -0.10 -0.45 0.13 0.11 0.21 36 1 -0.43 -0.06 -0.13 -0.07 -0.03 0.19 -0.19 -0.03 0.06 37 1 0.03 0.02 0.00 -0.03 0.22 0.05 -0.02 0.15 -0.01 38 1 -0.14 -0.02 -0.03 0.02 -0.05 -0.03 0.03 -0.07 -0.09 39 1 -0.16 -0.00 -0.04 0.04 -0.00 -0.08 0.04 -0.02 -0.14 40 1 -0.14 -0.01 -0.04 0.03 0.00 -0.08 0.02 0.02 -0.05 41 1 -0.13 -0.02 -0.03 0.01 -0.06 -0.01 0.00 -0.04 0.01 42 1 -0.01 0.07 -0.08 -0.13 -0.00 0.08 0.03 0.08 0.00 43 1 0.25 0.15 0.02 -0.08 0.00 0.05 0.31 0.15 0.08 43 44 45 A A A Frequencies -- 658.9847 671.3115 674.9212 Red. masses -- 7.5519 3.9605 4.4699 Frc consts -- 1.9322 1.0516 1.1996 IR Inten -- 14.7871 83.0933 29.6773 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.07 0.02 0.00 -0.05 0.01 -0.00 -0.10 0.02 2 9 0.01 0.01 0.01 0.03 0.03 0.03 0.01 0.02 0.01 3 9 0.00 0.00 -0.00 0.02 0.00 0.02 0.03 -0.00 0.03 4 8 0.00 0.03 0.02 0.01 -0.02 0.00 -0.01 -0.06 -0.02 5 1 0.01 0.01 0.02 0.03 -0.11 -0.02 0.00 -0.04 -0.19 6 7 -0.01 0.00 0.00 0.16 -0.01 0.00 -0.00 0.01 0.03 7 7 0.01 0.00 0.01 -0.16 -0.01 -0.06 -0.01 0.01 0.02 8 7 -0.01 -0.00 -0.00 0.28 0.02 0.07 0.01 -0.00 -0.01 9 7 0.03 -0.08 -0.02 0.05 0.02 0.05 -0.19 0.02 0.04 10 7 0.00 -0.06 0.01 0.00 -0.00 0.00 -0.01 -0.01 0.01 11 6 -0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.01 0.02 12 6 0.01 -0.00 0.01 -0.20 -0.00 -0.07 -0.01 0.00 0.02 13 6 -0.02 0.00 -0.02 -0.02 0.01 0.06 -0.02 -0.03 -0.06 14 6 -0.01 0.02 -0.03 -0.05 0.00 -0.04 0.02 -0.04 -0.05 15 6 -0.01 0.00 -0.01 -0.01 0.01 -0.02 0.03 0.01 -0.02 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.02 17 6 -0.00 0.01 0.01 0.01 0.00 0.01 0.03 -0.01 -0.01 18 6 -0.01 -0.00 -0.01 -0.03 -0.02 -0.02 -0.03 -0.02 -0.01 19 6 -0.00 -0.04 0.00 -0.01 -0.05 -0.02 -0.00 -0.01 -0.05 20 6 0.01 -0.01 0.01 -0.01 0.01 0.02 -0.05 0.03 0.04 21 6 0.01 -0.05 -0.02 0.01 0.07 -0.02 0.06 0.19 -0.06 22 6 -0.00 -0.08 -0.04 -0.04 0.08 -0.01 0.06 0.21 0.01 23 6 0.00 -0.06 0.02 0.01 -0.02 0.00 -0.03 -0.06 -0.01 24 6 -0.02 -0.03 -0.01 -0.10 -0.02 -0.02 0.26 -0.04 0.09 25 6 0.00 -0.08 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 0.07 -0.27 -0.19 0.03 -0.00 -0.01 -0.07 -0.02 -0.06 27 6 0.07 0.04 -0.29 -0.01 -0.00 -0.02 0.06 0.00 -0.03 28 6 0.01 0.07 -0.02 0.03 0.00 0.01 -0.07 -0.00 -0.02 29 6 -0.08 0.23 0.22 -0.02 0.00 0.00 0.04 0.03 0.04 30 6 -0.08 -0.08 0.35 0.02 0.00 0.01 -0.07 0.01 0.01 31 6 0.01 0.26 -0.11 -0.00 0.01 -0.00 0.01 0.04 -0.01 32 1 -0.00 0.00 0.01 -0.07 -0.01 -0.04 -0.01 -0.00 0.02 33 1 0.03 -0.00 0.01 -0.74 -0.02 -0.19 -0.03 0.01 0.04 34 1 0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.04 0.01 0.03 35 1 -0.00 0.00 -0.01 -0.03 -0.04 -0.03 -0.07 -0.06 0.00 36 1 0.01 -0.06 0.06 0.18 0.07 -0.04 -0.01 0.22 -0.29 37 1 0.06 -0.12 -0.06 0.20 -0.01 0.07 -0.57 -0.06 -0.12 38 1 0.04 -0.29 -0.10 -0.03 -0.01 -0.02 0.10 -0.01 -0.03 39 1 0.03 0.09 -0.26 -0.09 -0.01 -0.04 0.28 0.01 0.02 40 1 -0.09 0.24 0.16 -0.10 -0.00 -0.02 0.24 0.04 0.10 41 1 -0.08 -0.12 0.31 -0.03 0.00 0.00 0.06 0.02 0.05 42 1 0.03 -0.01 0.01 -0.05 0.01 0.11 -0.08 -0.01 -0.08 43 1 -0.06 -0.04 -0.02 -0.11 0.03 0.15 0.02 0.03 -0.04 46 47 48 A A A Frequencies -- 678.9268 699.7212 703.6739 Red. masses -- 4.6683 3.6611 5.5537 Frc consts -- 1.2678 1.0561 1.6202 IR Inten -- 29.1218 38.7959 30.5980 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.10 -0.01 -0.00 -0.00 0.00 -0.01 -0.04 0.03 2 9 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.02 -0.03 3 9 -0.02 0.01 -0.01 -0.00 0.00 0.01 -0.03 -0.01 0.03 4 8 0.01 0.05 0.02 0.00 -0.00 0.00 -0.01 -0.05 -0.02 5 1 0.02 -0.00 0.08 0.00 -0.01 0.00 -0.04 0.04 0.01 6 7 0.08 -0.01 -0.01 -0.24 -0.01 -0.06 0.03 0.01 0.05 7 7 -0.06 -0.01 -0.03 -0.24 -0.01 -0.05 0.03 0.02 0.03 8 7 0.12 0.01 0.04 0.10 0.00 0.03 -0.02 -0.01 -0.03 9 7 -0.13 -0.05 -0.11 -0.00 -0.00 0.00 0.05 -0.02 0.02 10 7 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 11 6 -0.01 -0.01 -0.02 0.26 0.01 0.05 -0.04 0.01 0.02 12 6 -0.09 -0.00 -0.04 0.09 0.00 0.01 -0.02 -0.01 0.03 13 6 -0.03 0.02 0.04 0.01 0.01 0.01 0.08 -0.02 -0.08 14 6 -0.04 0.04 0.02 -0.01 -0.00 -0.01 0.07 -0.04 -0.00 15 6 -0.10 0.00 0.07 -0.04 0.00 0.03 -0.22 0.01 0.29 16 6 0.03 -0.02 -0.04 0.01 -0.00 -0.01 0.08 0.02 -0.03 17 6 -0.05 0.00 0.04 -0.01 0.00 0.01 -0.09 -0.01 0.06 18 6 0.05 0.01 -0.01 0.01 -0.00 -0.01 0.08 0.02 -0.07 19 6 -0.04 0.02 0.07 -0.02 -0.00 0.01 -0.11 0.05 0.10 20 6 0.12 -0.02 -0.11 0.03 -0.00 -0.03 0.23 -0.03 -0.24 21 6 0.03 -0.15 0.07 0.00 0.01 -0.01 -0.01 0.13 -0.09 22 6 0.07 -0.18 0.01 0.00 0.01 -0.00 -0.01 0.12 -0.06 23 6 -0.03 0.04 -0.01 -0.00 -0.00 0.00 0.01 -0.05 0.01 24 6 0.24 0.04 0.05 0.00 -0.00 -0.00 -0.06 -0.04 -0.03 25 6 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 26 6 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.03 0.01 0.01 27 6 0.04 0.00 0.04 0.00 0.00 -0.00 -0.02 0.01 -0.00 28 6 -0.07 -0.00 -0.02 -0.00 0.00 0.00 0.03 0.00 0.01 29 6 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 0.02 30 6 -0.06 -0.01 -0.02 -0.00 0.00 0.00 0.02 0.00 0.03 31 6 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 32 1 -0.06 -0.00 -0.03 0.81 0.03 0.17 -0.12 -0.00 0.00 33 1 -0.32 -0.02 -0.10 0.29 -0.00 0.04 -0.04 0.01 0.05 34 1 0.15 -0.02 -0.11 0.06 -0.00 -0.04 0.53 0.02 -0.34 35 1 0.09 0.03 -0.05 0.00 -0.00 -0.01 0.01 0.02 -0.00 36 1 -0.19 -0.16 0.19 0.01 0.01 -0.02 -0.08 0.15 -0.26 37 1 -0.47 0.02 -0.15 -0.00 -0.01 0.00 0.11 -0.06 0.03 38 1 0.06 0.01 0.04 -0.00 0.00 0.00 -0.01 0.01 0.01 39 1 0.24 0.03 0.10 0.00 0.00 -0.00 -0.08 0.00 -0.02 40 1 0.24 0.01 0.05 -0.00 0.00 0.00 -0.09 0.00 0.01 41 1 0.06 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 0.03 42 1 0.03 -0.01 0.11 0.00 0.01 0.05 0.06 -0.01 -0.12 43 1 -0.14 -0.05 0.07 -0.02 0.00 0.02 0.13 0.02 -0.09 49 50 51 A A A Frequencies -- 748.0453 751.4976 776.8135 Red. masses -- 3.2568 6.1683 6.5072 Frc consts -- 1.0737 2.0524 2.3135 IR Inten -- 13.2892 118.6415 22.6191 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.01 -0.02 0.04 0.06 0.00 -0.01 -0.01 2 9 0.01 0.01 0.01 -0.07 -0.04 -0.08 -0.09 -0.05 -0.10 3 9 0.01 0.01 0.01 -0.06 -0.06 -0.06 -0.17 -0.15 -0.15 4 8 0.00 0.01 0.01 0.00 -0.07 -0.07 0.02 0.03 0.03 5 1 0.00 0.02 0.01 0.02 -0.14 -0.10 0.05 -0.05 -0.05 6 7 -0.00 0.01 0.02 0.02 -0.04 -0.11 -0.01 0.02 0.07 7 7 -0.01 0.01 0.01 0.03 -0.04 -0.07 -0.04 0.04 0.03 8 7 0.02 -0.00 -0.01 -0.06 0.02 0.08 0.11 -0.01 -0.04 9 7 -0.03 0.01 0.01 0.02 -0.11 -0.14 0.01 0.01 0.03 10 7 0.02 0.01 0.02 0.02 -0.02 -0.06 -0.01 0.01 0.03 11 6 -0.00 0.01 0.02 0.02 -0.04 -0.09 -0.01 0.02 0.05 12 6 -0.00 -0.01 0.01 0.02 0.05 -0.07 -0.01 -0.02 0.05 13 6 -0.00 -0.01 -0.05 -0.09 0.03 0.30 -0.13 -0.08 -0.23 14 6 0.00 0.01 -0.03 -0.03 -0.05 0.16 -0.01 0.02 -0.07 15 6 -0.01 -0.00 -0.02 0.13 0.02 0.06 0.19 0.12 0.07 16 6 -0.01 -0.02 -0.01 0.06 0.11 0.07 0.11 0.28 0.15 17 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 -0.01 18 6 -0.00 -0.00 -0.00 0.03 0.01 0.04 0.11 -0.03 0.11 19 6 -0.00 -0.01 -0.00 0.03 0.06 0.02 0.08 -0.06 0.08 20 6 -0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 -0.02 0.05 21 6 0.02 -0.04 0.01 0.01 0.22 0.02 0.00 -0.03 -0.01 22 6 -0.03 -0.01 0.01 0.05 0.01 -0.13 -0.02 -0.01 0.01 23 6 0.06 0.01 0.01 0.01 -0.05 0.01 0.00 0.01 0.01 24 6 0.09 0.01 0.04 0.06 -0.03 -0.08 -0.02 0.01 0.03 25 6 -0.23 -0.01 -0.05 -0.05 -0.03 -0.07 -0.00 0.01 0.03 26 6 0.10 -0.00 0.02 0.01 0.06 0.04 0.00 -0.04 -0.01 27 6 -0.12 -0.02 -0.04 -0.05 0.05 0.03 0.01 -0.03 -0.01 28 6 0.24 0.02 0.06 0.06 0.02 0.04 -0.00 -0.01 -0.02 29 6 -0.12 -0.01 -0.04 -0.05 -0.02 0.05 0.01 0.02 -0.02 30 6 0.12 0.02 0.02 0.02 -0.04 0.08 0.00 0.03 -0.03 31 6 -0.07 -0.00 -0.01 -0.01 -0.02 -0.05 -0.00 0.01 0.02 32 1 0.00 0.00 0.01 -0.00 -0.01 -0.09 0.02 -0.01 0.04 33 1 -0.03 0.00 0.02 0.10 -0.01 -0.15 -0.19 0.01 0.08 34 1 -0.03 -0.02 -0.01 0.08 0.11 0.14 0.29 0.28 0.34 35 1 -0.00 -0.01 -0.01 0.05 0.06 0.05 0.15 0.13 0.17 36 1 -0.07 -0.04 0.00 0.15 0.22 0.02 -0.16 -0.03 0.02 37 1 -0.55 0.01 -0.14 -0.18 -0.06 -0.06 0.01 0.01 0.00 38 1 0.43 0.02 0.08 0.10 0.05 0.15 -0.01 -0.04 -0.06 39 1 -0.22 -0.02 -0.06 -0.07 0.04 0.02 -0.00 -0.02 0.00 40 1 -0.25 -0.02 -0.07 -0.07 -0.01 0.02 -0.00 0.02 -0.01 41 1 0.38 0.02 0.07 0.09 0.02 0.14 -0.00 -0.01 -0.07 42 1 0.03 -0.02 -0.04 -0.27 0.08 0.25 -0.10 -0.10 -0.18 43 1 -0.02 -0.03 -0.05 0.04 0.15 0.31 -0.18 -0.07 -0.18 52 53 54 A A A Frequencies -- 792.5470 813.7738 820.9066 Red. masses -- 6.8624 1.7258 2.5593 Frc consts -- 2.5397 0.6734 1.0162 IR Inten -- 17.0636 87.9779 202.4192 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.02 0.01 -0.01 -0.00 0.00 -0.02 -0.01 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 3 9 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.04 -0.03 -0.03 4 8 0.00 0.04 0.02 -0.00 0.01 0.02 0.00 0.04 0.05 5 1 0.01 0.03 -0.00 -0.00 0.01 0.01 -0.01 0.06 0.07 6 7 -0.01 0.01 0.03 0.00 -0.00 -0.01 0.01 -0.01 -0.05 7 7 -0.01 0.01 0.02 0.01 -0.01 -0.00 0.02 -0.03 -0.01 8 7 0.03 -0.01 -0.02 -0.02 0.00 0.01 -0.06 0.01 0.04 9 7 -0.02 0.16 0.05 -0.04 0.02 0.01 -0.02 0.07 0.05 10 7 0.05 -0.07 -0.18 0.00 0.00 0.01 -0.00 0.00 0.00 11 6 -0.00 0.01 0.03 0.00 -0.00 -0.01 0.00 -0.02 -0.03 12 6 -0.00 -0.02 0.02 -0.00 0.00 -0.01 -0.00 0.01 -0.03 13 6 0.00 -0.01 -0.10 0.01 0.02 0.04 0.01 0.08 0.14 14 6 -0.01 0.02 -0.02 -0.00 0.00 -0.03 -0.01 0.01 -0.10 15 6 0.00 0.01 -0.02 -0.01 0.02 -0.00 -0.03 0.05 -0.03 16 6 0.01 0.01 -0.01 -0.02 0.02 0.02 -0.07 0.04 0.06 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 18 6 0.00 -0.01 0.02 0.02 -0.01 0.00 0.05 -0.01 0.01 19 6 0.01 -0.01 0.01 0.00 -0.02 0.01 0.01 -0.05 0.02 20 6 0.00 0.00 0.01 0.01 0.00 0.00 0.03 0.01 0.01 21 6 -0.01 -0.12 0.03 -0.02 -0.04 -0.05 0.01 -0.14 -0.11 22 6 -0.03 0.04 0.10 0.04 0.02 0.02 -0.00 0.07 0.03 23 6 -0.00 -0.10 -0.05 -0.16 -0.01 -0.04 0.08 -0.04 0.02 24 6 0.05 -0.05 -0.13 0.11 -0.00 0.04 -0.04 -0.02 -0.00 25 6 0.04 -0.07 -0.19 -0.04 -0.00 -0.01 0.02 0.00 0.01 26 6 -0.02 0.31 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 27 6 -0.02 0.24 -0.01 -0.03 -0.01 -0.01 0.01 -0.01 0.00 28 6 -0.03 0.04 0.11 0.06 0.00 0.01 -0.02 -0.00 -0.01 29 6 -0.03 -0.19 0.14 -0.03 0.00 -0.01 0.02 0.01 0.00 30 6 -0.03 -0.21 0.19 -0.01 0.01 -0.01 0.01 0.01 -0.00 31 6 0.04 -0.05 -0.13 -0.02 0.00 -0.00 0.01 0.00 0.00 32 1 0.00 0.00 0.02 -0.00 0.01 -0.01 -0.01 0.02 -0.02 33 1 -0.06 -0.00 0.04 0.05 -0.01 -0.02 0.17 -0.02 -0.06 34 1 -0.07 0.01 0.07 0.15 0.02 -0.07 0.51 0.04 -0.27 35 1 0.05 0.01 -0.02 -0.02 0.01 0.06 -0.08 0.03 0.18 36 1 -0.09 -0.12 0.03 0.18 -0.04 -0.03 0.30 -0.14 -0.15 37 1 0.04 -0.01 0.08 0.84 -0.00 0.22 -0.46 -0.04 -0.12 38 1 -0.09 0.27 0.28 0.18 0.01 0.04 -0.06 -0.00 -0.04 39 1 0.02 0.10 -0.14 0.07 -0.00 0.01 -0.03 -0.01 -0.01 40 1 0.02 -0.17 -0.02 0.11 0.01 0.03 -0.06 0.00 -0.01 41 1 -0.09 0.06 0.42 0.22 0.02 0.05 -0.10 0.00 -0.03 42 1 0.07 -0.03 -0.08 0.03 0.02 0.05 0.08 0.05 0.20 43 1 -0.03 -0.05 -0.11 -0.02 -0.01 0.04 -0.10 -0.03 0.14 55 56 57 A A A Frequencies -- 842.6057 851.6242 866.8390 Red. masses -- 1.7127 1.3454 1.6429 Frc consts -- 0.7164 0.5749 0.7274 IR Inten -- 21.9498 9.8503 423.9267 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.02 2 9 -0.01 -0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.00 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 5 1 0.00 -0.01 0.03 0.00 -0.01 0.00 0.00 -0.04 -0.02 6 7 -0.01 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 9 7 0.01 -0.03 -0.01 0.01 -0.00 0.00 -0.00 -0.02 -0.01 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 0.00 0.01 13 6 -0.03 -0.04 -0.04 0.00 -0.00 -0.00 0.01 -0.01 -0.01 14 6 0.01 -0.00 0.04 -0.00 0.00 0.00 -0.00 0.00 0.01 15 6 0.04 -0.02 -0.05 -0.00 0.00 -0.00 -0.01 0.02 -0.03 16 6 -0.13 -0.04 0.10 0.00 0.00 -0.00 0.01 -0.01 -0.03 17 6 0.05 0.01 -0.05 -0.00 -0.00 0.00 -0.07 -0.01 0.06 18 6 -0.01 0.03 -0.02 0.00 -0.00 -0.00 0.14 0.00 -0.10 19 6 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 20 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.03 21 6 -0.00 0.06 0.06 -0.00 0.00 -0.00 -0.02 0.03 0.01 22 6 -0.01 -0.04 0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 23 6 -0.01 0.03 0.01 0.01 0.00 0.01 -0.01 0.03 0.05 24 6 -0.00 0.01 0.01 -0.04 -0.00 -0.01 -0.01 0.00 0.02 25 6 0.00 -0.00 -0.00 0.06 0.00 0.01 0.00 0.00 0.00 26 6 -0.00 0.01 -0.00 -0.11 -0.01 -0.03 0.00 0.01 -0.01 27 6 0.00 0.01 -0.01 -0.09 -0.00 -0.02 0.01 0.01 -0.01 28 6 -0.00 0.00 0.01 0.03 0.00 0.01 -0.00 0.00 0.00 29 6 -0.00 -0.02 0.00 0.04 0.00 0.01 -0.00 -0.02 -0.00 30 6 -0.00 -0.02 0.01 0.03 -0.00 0.01 -0.00 -0.02 0.00 31 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 33 1 -0.10 0.01 0.01 -0.00 -0.00 0.00 -0.07 0.00 -0.00 34 1 0.74 -0.04 -0.56 -0.00 0.00 0.00 -0.10 -0.01 0.06 35 1 -0.09 0.02 0.06 -0.01 0.00 0.01 -0.61 -0.01 0.71 36 1 -0.12 0.05 0.11 0.02 0.00 0.01 0.14 0.02 0.08 37 1 0.03 0.04 0.04 -0.00 0.01 0.02 -0.05 0.06 0.07 38 1 -0.00 0.01 0.01 0.63 0.05 0.16 -0.02 0.01 0.00 39 1 0.00 0.01 -0.01 0.60 0.05 0.15 -0.01 0.00 -0.03 40 1 0.01 -0.01 -0.01 -0.27 -0.02 -0.07 0.03 -0.02 -0.01 41 1 0.00 -0.01 0.02 -0.27 -0.02 -0.06 0.02 -0.02 0.01 42 1 -0.08 -0.03 -0.07 0.00 0.00 -0.01 -0.01 -0.00 -0.04 43 1 0.03 0.02 -0.04 0.01 0.00 -0.00 0.05 0.03 -0.01 58 59 60 A A A Frequencies -- 872.9922 874.4974 884.6623 Red. masses -- 1.4906 1.6334 3.3932 Frc consts -- 0.6693 0.7360 1.5646 IR Inten -- 19.9747 30.1484 509.3143 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.04 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.03 -0.04 4 8 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.03 -0.14 -0.01 5 1 0.00 -0.03 -0.00 -0.00 -0.01 0.00 -0.01 -0.27 0.00 6 7 0.04 0.01 0.02 -0.00 -0.00 -0.00 -0.01 0.01 0.01 7 7 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 8 7 0.05 -0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 9 7 0.00 -0.01 -0.00 0.02 0.00 0.01 -0.01 -0.07 -0.02 10 7 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 11 6 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 12 6 -0.18 -0.01 -0.03 0.01 -0.00 0.00 0.02 -0.02 0.01 13 6 0.01 -0.01 -0.02 0.01 0.00 0.00 0.17 0.08 -0.02 14 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.10 0.04 0.02 15 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.09 0.10 -0.09 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.06 -0.04 17 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 18 6 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.07 0.11 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.08 0.03 20 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.05 0.05 0.01 21 6 0.00 0.02 0.02 -0.00 0.00 -0.00 -0.07 0.09 0.02 22 6 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.03 -0.03 0.01 23 6 -0.00 0.01 0.01 0.04 -0.00 0.01 -0.02 0.08 0.10 24 6 -0.01 0.00 0.01 -0.08 -0.00 -0.02 -0.00 0.02 0.06 25 6 0.01 0.00 0.00 0.12 0.01 0.03 -0.01 0.01 0.01 26 6 -0.00 0.01 -0.00 -0.04 -0.00 -0.01 0.01 0.03 -0.01 27 6 0.00 0.01 -0.01 -0.02 -0.00 -0.00 0.02 0.04 -0.04 28 6 0.00 0.00 0.00 0.08 0.01 0.02 -0.01 0.00 0.01 29 6 -0.01 -0.01 -0.00 -0.10 -0.01 -0.03 0.01 -0.05 -0.00 30 6 -0.01 -0.01 0.00 -0.10 -0.01 -0.02 0.01 -0.04 0.01 31 6 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 0.00 -0.00 -0.00 32 1 0.12 -0.01 0.02 -0.01 0.00 -0.00 -0.03 0.01 0.01 33 1 0.95 0.01 0.17 -0.06 -0.00 -0.01 -0.11 -0.02 -0.01 34 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.06 0.06 0.04 35 1 -0.02 -0.00 0.03 0.03 0.00 -0.03 0.40 -0.01 -0.27 36 1 -0.03 0.02 0.03 0.01 0.00 -0.00 0.45 0.07 0.21 37 1 -0.01 0.02 0.02 -0.15 0.00 -0.03 -0.13 0.13 0.15 38 1 0.00 0.01 0.00 0.14 0.01 0.04 -0.04 0.03 0.00 39 1 0.01 0.00 -0.01 0.16 0.01 0.04 -0.04 0.00 -0.08 40 1 0.04 -0.01 0.00 0.71 0.05 0.18 -0.03 -0.05 -0.06 41 1 0.03 -0.00 0.01 0.56 0.04 0.14 -0.03 -0.05 0.01 42 1 0.00 -0.00 -0.03 0.01 0.00 0.00 0.35 0.04 -0.05 43 1 0.00 0.01 0.01 0.00 -0.00 -0.00 0.13 -0.03 -0.08 61 62 63 A A A Frequencies -- 907.0705 912.9114 916.7007 Red. masses -- 1.4045 2.3877 3.0838 Frc consts -- 0.6809 1.1724 1.5268 IR Inten -- 11.5031 204.0031 12.4222 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.01 0.00 0.05 0.01 -0.00 -0.05 2 9 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.03 -0.02 -0.03 3 9 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.02 0.02 4 8 -0.00 -0.00 -0.00 0.00 0.02 -0.01 0.02 0.12 0.01 5 1 -0.00 -0.00 0.00 0.03 -0.14 0.02 0.03 0.09 0.02 6 7 0.04 -0.00 0.01 -0.01 0.01 0.03 -0.00 -0.00 0.01 7 7 0.03 0.00 0.01 -0.01 0.02 -0.00 0.00 0.02 -0.01 8 7 0.01 0.00 0.00 0.03 -0.01 -0.03 0.01 -0.00 0.00 9 7 -0.00 0.00 -0.00 -0.02 0.06 -0.04 -0.02 -0.10 0.03 10 7 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.18 -0.00 -0.04 0.01 0.02 0.01 0.00 -0.00 -0.00 12 6 0.02 -0.00 0.00 -0.02 -0.02 0.01 -0.00 0.01 0.00 13 6 0.00 0.01 -0.00 0.06 -0.02 -0.06 -0.06 -0.08 0.00 14 6 -0.00 0.00 0.01 -0.08 0.01 0.08 0.04 -0.05 0.00 15 6 0.00 -0.00 0.00 0.03 -0.02 0.01 0.05 -0.06 0.08 16 6 0.00 -0.00 0.00 0.00 -0.01 0.02 0.05 -0.04 0.03 17 6 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 0.01 18 6 -0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.06 0.06 -0.02 19 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.05 -0.01 20 6 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.05 -0.02 21 6 -0.01 -0.00 -0.00 -0.16 -0.01 0.01 -0.12 -0.02 -0.12 22 6 0.00 0.00 0.00 0.05 -0.00 0.03 0.05 0.00 0.01 23 6 0.00 -0.00 -0.00 0.04 -0.07 -0.11 -0.02 0.10 0.10 24 6 0.00 -0.00 -0.00 0.03 -0.02 -0.10 -0.03 0.02 0.12 25 6 0.00 -0.00 -0.00 0.01 -0.02 -0.04 -0.01 0.02 0.05 26 6 -0.00 -0.00 0.00 -0.00 -0.04 0.02 0.00 0.04 -0.02 27 6 -0.00 -0.00 0.00 -0.01 -0.05 0.06 0.02 0.06 -0.07 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 29 6 -0.00 0.00 0.00 -0.01 0.08 0.01 0.01 -0.09 -0.01 30 6 -0.00 0.00 -0.00 -0.00 0.05 -0.01 0.00 -0.06 0.01 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 32 1 0.95 0.03 0.20 -0.08 -0.02 -0.02 0.00 -0.03 -0.01 33 1 -0.13 -0.00 -0.02 0.04 -0.01 0.05 -0.00 0.02 0.01 34 1 0.00 -0.00 -0.00 0.06 -0.01 -0.03 -0.04 -0.04 0.04 35 1 -0.01 0.00 0.00 -0.06 0.01 0.03 0.07 0.04 -0.19 36 1 0.05 -0.00 0.01 0.79 -0.05 0.26 0.77 -0.04 -0.07 37 1 -0.01 -0.01 -0.01 -0.08 -0.12 -0.22 -0.15 0.14 0.13 38 1 0.00 -0.00 -0.00 0.00 -0.04 -0.00 -0.01 0.05 -0.00 39 1 -0.00 -0.00 0.00 -0.03 -0.01 0.10 0.00 0.01 -0.13 40 1 -0.00 0.00 0.00 -0.02 0.07 0.07 0.03 -0.09 -0.08 41 1 -0.00 0.00 -0.00 -0.00 0.05 -0.01 -0.00 -0.06 0.02 42 1 0.02 0.00 0.00 0.08 -0.01 -0.15 -0.24 -0.03 -0.07 43 1 0.00 -0.01 -0.01 0.12 0.01 -0.08 0.04 0.07 0.05 64 65 66 A A A Frequencies -- 940.6693 956.0630 980.3836 Red. masses -- 3.3160 3.7752 6.9018 Frc consts -- 1.7288 2.0331 3.9084 IR Inten -- 860.4103 183.8133 11.9733 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.05 0.02 0.01 -0.09 -0.00 -0.00 0.00 2 9 -0.03 -0.02 -0.04 -0.04 -0.03 -0.04 0.00 0.00 0.00 3 9 0.03 0.02 0.02 0.01 0.01 0.01 0.00 -0.00 -0.00 4 8 -0.03 -0.11 -0.00 -0.02 -0.07 -0.01 0.00 0.02 0.00 5 1 -0.06 -0.04 0.08 -0.04 0.02 -0.01 0.01 -0.01 -0.00 6 7 0.00 0.01 -0.01 0.00 0.02 0.00 -0.07 0.38 0.27 7 7 -0.00 -0.06 0.03 -0.00 -0.05 0.02 0.04 -0.18 -0.18 8 7 -0.01 0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.14 0.03 9 7 -0.01 -0.10 0.05 0.01 0.12 -0.06 0.00 -0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 0.00 0.00 0.01 0.00 0.06 0.13 -0.31 12 6 0.00 -0.04 -0.01 -0.00 -0.03 -0.00 -0.02 -0.13 0.17 13 6 0.02 0.20 -0.04 -0.03 0.14 -0.05 -0.00 -0.03 0.06 14 6 -0.05 0.07 -0.09 -0.00 0.03 0.02 -0.01 -0.01 -0.00 15 6 0.09 -0.08 0.07 0.07 -0.05 0.04 -0.00 0.00 -0.00 16 6 0.05 -0.00 0.07 0.05 -0.08 0.06 -0.00 0.00 -0.00 17 6 0.02 0.02 0.02 0.03 0.01 0.03 -0.00 -0.00 -0.00 18 6 -0.03 0.05 -0.06 -0.05 0.09 -0.04 0.00 -0.00 0.00 19 6 0.00 0.03 -0.01 0.00 0.05 -0.01 -0.00 -0.00 -0.00 20 6 -0.03 -0.07 -0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.00 21 6 0.00 0.01 0.01 -0.01 0.01 -0.00 0.02 -0.01 -0.01 22 6 -0.00 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.01 -0.01 23 6 0.04 0.11 -0.16 -0.07 -0.16 0.28 -0.00 0.01 -0.00 24 6 -0.02 0.03 0.07 0.02 -0.02 -0.07 -0.00 0.00 0.01 25 6 -0.01 0.01 0.03 0.01 -0.01 -0.04 -0.00 0.00 0.00 26 6 0.00 0.03 -0.01 -0.01 -0.03 0.01 0.00 0.00 -0.00 27 6 0.00 0.04 -0.04 0.01 -0.04 0.03 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 0.00 -0.06 -0.01 -0.00 0.05 0.00 0.00 -0.01 -0.00 30 6 -0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.04 0.07 0.03 -0.04 0.05 0.01 0.12 -0.12 -0.44 33 1 0.01 -0.07 -0.06 0.02 -0.06 -0.05 0.02 -0.44 -0.29 34 1 0.06 0.00 0.06 0.04 -0.08 0.08 -0.01 0.00 -0.01 35 1 -0.18 0.01 0.07 -0.04 0.09 -0.06 0.00 -0.01 0.00 36 1 0.05 0.01 0.05 0.06 0.01 0.02 -0.07 -0.00 -0.06 37 1 0.07 -0.01 -0.34 -0.15 0.05 0.58 0.01 0.00 -0.01 38 1 0.01 0.04 -0.04 0.01 -0.04 0.08 -0.01 0.00 -0.00 39 1 0.04 0.02 -0.05 -0.07 -0.02 0.04 0.02 0.00 -0.00 40 1 0.02 -0.05 -0.04 -0.02 0.05 0.03 0.00 -0.00 -0.00 41 1 -0.00 -0.02 0.02 0.01 0.01 -0.01 -0.00 -0.00 -0.00 42 1 0.50 0.04 0.28 0.34 0.01 0.23 -0.03 -0.01 -0.02 43 1 -0.37 -0.31 -0.17 -0.30 -0.24 -0.17 -0.02 0.02 0.12 67 68 69 A A A Frequencies -- 985.1908 1004.9641 1011.8688 Red. masses -- 1.3399 1.3365 3.0362 Frc consts -- 0.7662 0.7953 1.8316 IR Inten -- 2.3306 0.2566 298.7411 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.01 5 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.11 0.57 0.02 6 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.03 8 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.04 0.03 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 -0.01 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.18 0.09 -0.07 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.22 -0.07 0.17 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.04 -0.05 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 0.02 -0.07 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.03 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.07 0.05 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.00 -0.02 22 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.01 0.02 23 6 -0.00 -0.00 0.01 0.00 0.00 0.00 0.01 0.03 -0.03 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.02 -0.00 25 6 -0.02 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.00 -0.01 26 6 0.11 0.01 0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 27 6 -0.12 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 -0.00 0.11 0.01 0.03 -0.00 0.01 0.00 30 6 0.00 0.00 0.00 -0.12 -0.01 -0.03 0.00 -0.00 0.00 31 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.09 0.03 33 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.04 -0.04 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.13 0.03 -0.18 35 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.10 -0.07 -0.02 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.26 0.00 -0.09 37 1 -0.03 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.02 -0.06 38 1 -0.63 -0.05 -0.15 -0.05 -0.00 -0.01 0.01 0.01 -0.01 39 1 0.71 0.05 0.18 0.05 0.00 0.01 -0.00 -0.01 0.00 40 1 0.06 0.00 0.02 -0.62 -0.04 -0.16 0.01 0.02 0.01 41 1 -0.06 -0.01 -0.02 0.72 0.05 0.18 -0.01 -0.01 -0.01 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.10 -0.04 0.32 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.27 -0.24 -0.28 70 71 72 A A A Frequencies -- 1034.7723 1038.2703 1050.5610 Red. masses -- 3.7887 2.9704 3.0492 Frc consts -- 2.3902 1.8866 1.9828 IR Inten -- 1361.1620 84.4165 68.4449 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 0.03 0.03 0.03 0.01 0.01 0.01 0.00 0.00 0.01 3 9 0.05 0.04 0.04 0.02 0.01 0.01 0.01 0.01 0.00 4 8 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 0.14 -0.00 5 1 -0.01 0.00 0.15 -0.00 -0.01 0.05 0.10 -0.33 -0.03 6 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 8 7 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.02 0.01 -0.02 9 7 -0.00 0.05 -0.00 -0.01 -0.02 0.02 0.01 -0.07 -0.03 10 7 0.00 -0.00 -0.01 -0.01 0.01 0.02 0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 12 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 13 6 0.01 0.00 0.01 0.01 -0.00 0.01 0.07 0.08 -0.05 14 6 -0.00 0.01 -0.10 -0.00 0.01 -0.06 -0.18 -0.14 0.21 15 6 0.07 -0.15 0.08 0.02 -0.05 0.03 0.03 -0.02 -0.03 16 6 -0.07 0.25 -0.07 -0.02 0.08 -0.02 -0.02 0.05 0.00 17 6 -0.05 -0.00 -0.04 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 18 6 0.06 -0.21 0.05 0.01 -0.06 0.01 0.03 -0.04 0.01 19 6 -0.02 0.10 -0.03 -0.01 0.03 -0.01 -0.00 0.03 -0.00 20 6 -0.06 -0.12 -0.04 -0.02 -0.04 -0.01 -0.03 -0.02 -0.01 21 6 -0.02 0.03 0.04 -0.00 0.01 0.01 0.08 -0.07 -0.04 22 6 0.00 -0.04 -0.00 -0.00 -0.01 0.01 -0.01 0.08 -0.01 23 6 -0.01 -0.07 0.06 -0.01 0.02 0.02 -0.01 0.03 0.01 24 6 0.00 0.03 -0.02 -0.00 0.01 0.00 0.00 -0.01 0.00 25 6 -0.00 0.01 0.01 0.01 -0.01 -0.03 0.00 0.00 -0.00 26 6 0.00 -0.08 0.02 -0.00 0.19 -0.04 -0.00 0.00 0.00 27 6 0.00 0.07 -0.03 -0.01 -0.17 0.09 -0.00 -0.00 0.00 28 6 -0.00 0.01 0.01 0.01 -0.02 -0.04 0.00 -0.00 -0.00 29 6 0.00 -0.08 0.01 -0.00 0.19 -0.04 -0.00 0.01 0.00 30 6 0.00 0.06 -0.03 -0.01 -0.17 0.09 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 32 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.02 33 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.08 -0.04 34 1 -0.17 0.26 -0.38 -0.05 0.08 -0.10 0.03 0.05 -0.10 35 1 -0.11 -0.54 -0.03 -0.03 -0.17 -0.02 -0.08 -0.12 0.07 36 1 0.09 0.02 0.19 0.03 0.01 0.06 -0.18 -0.01 -0.68 37 1 -0.05 -0.04 0.11 -0.02 0.06 0.07 -0.00 0.09 0.09 38 1 -0.04 -0.10 0.16 0.06 0.24 -0.35 -0.01 -0.00 0.02 39 1 -0.02 0.16 0.04 0.06 -0.42 -0.10 0.00 -0.01 -0.00 40 1 -0.03 -0.10 0.11 0.08 0.25 -0.34 -0.00 0.01 0.01 41 1 -0.02 0.17 0.05 0.05 -0.43 -0.12 0.00 -0.01 -0.01 42 1 -0.02 0.01 0.01 -0.02 0.01 -0.00 0.22 0.03 0.10 43 1 -0.05 -0.02 0.03 -0.02 0.00 0.03 0.06 -0.14 -0.24 73 74 75 A A A Frequencies -- 1058.1177 1104.0087 1151.0839 Red. masses -- 4.2362 2.1680 1.3391 Frc consts -- 2.7944 1.5569 1.0454 IR Inten -- 50.8890 35.3191 16.3226 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.04 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 5 1 -0.05 0.18 0.01 -0.01 0.04 0.01 0.00 -0.01 0.00 6 7 -0.01 -0.05 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.01 0.37 -0.10 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 -0.07 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.01 -0.12 0.05 0.00 0.03 -0.01 10 7 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 11 6 -0.02 0.03 0.08 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.02 -0.28 -0.03 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 -0.04 0.06 0.07 0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.05 0.03 0.01 0.02 0.01 -0.06 -0.00 0.00 0.01 15 6 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.00 0.00 -0.01 22 6 0.00 0.01 -0.00 -0.02 0.05 0.06 0.01 -0.01 -0.02 23 6 0.00 0.00 -0.00 0.01 0.13 -0.05 0.00 -0.02 -0.01 24 6 -0.00 -0.00 0.00 0.02 -0.09 -0.07 -0.00 -0.00 0.01 25 6 -0.00 0.00 0.00 0.04 -0.07 -0.14 -0.01 -0.03 0.06 26 6 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 0.06 0.04 27 6 0.00 0.00 -0.00 -0.01 -0.02 0.03 0.02 0.03 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.04 0.02 29 6 0.00 -0.00 -0.00 -0.02 0.08 0.05 -0.01 0.03 0.05 30 6 0.00 -0.00 0.00 0.01 0.05 -0.05 0.02 0.00 -0.07 31 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 32 1 0.05 -0.49 -0.16 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 0.05 -0.48 -0.30 -0.00 0.01 0.00 0.00 0.00 0.00 34 1 -0.03 -0.00 -0.02 -0.00 0.01 0.01 -0.01 0.00 -0.01 35 1 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.00 -0.01 -0.00 36 1 0.01 -0.01 -0.02 0.01 -0.01 0.02 -0.01 -0.00 0.02 37 1 0.00 -0.00 -0.01 -0.15 0.59 0.55 0.00 -0.04 -0.04 38 1 0.00 0.00 -0.00 -0.10 -0.09 0.33 -0.08 0.02 0.33 39 1 0.00 -0.00 -0.00 0.00 -0.04 0.02 0.10 -0.28 -0.33 40 1 0.00 -0.00 0.00 -0.07 0.04 0.26 -0.12 -0.04 0.50 41 1 0.00 -0.00 -0.00 -0.01 0.15 0.02 0.14 -0.44 -0.42 42 1 0.07 0.02 0.14 -0.02 0.00 -0.02 0.00 -0.00 -0.00 43 1 -0.23 0.00 0.19 -0.03 0.02 0.05 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1181.2773 1183.6415 1190.8932 Red. masses -- 1.6354 1.9071 1.9826 Frc consts -- 1.3445 1.5742 1.6567 IR Inten -- 113.2856 16.4394 233.7578 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.01 0.01 0.01 0.00 0.00 0.01 0.03 0.02 0.03 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.04 4 8 -0.00 0.06 0.01 -0.00 0.02 0.00 0.00 -0.03 -0.00 5 1 0.05 -0.16 -0.03 0.02 -0.06 -0.01 -0.03 0.15 -0.05 6 7 -0.00 0.03 0.02 0.01 -0.09 -0.01 0.00 0.00 -0.00 7 7 -0.00 -0.04 0.03 0.00 -0.00 -0.02 -0.00 0.01 -0.01 8 7 -0.00 0.09 -0.03 0.01 0.01 -0.08 0.00 -0.02 0.02 9 7 -0.00 0.02 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.01 -0.05 0.05 0.01 0.16 -0.07 0.00 -0.01 -0.00 12 6 0.01 -0.05 -0.04 -0.01 -0.15 0.07 -0.00 0.03 0.00 13 6 0.02 0.02 -0.01 0.00 0.02 0.05 -0.01 -0.01 -0.01 14 6 0.02 -0.11 -0.08 0.01 -0.03 -0.03 0.02 0.05 0.04 15 6 -0.03 0.00 -0.02 -0.01 0.00 -0.01 -0.03 -0.02 -0.04 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.02 17 6 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 -0.05 -0.04 -0.06 18 6 -0.00 0.01 -0.00 0.00 0.00 0.00 0.04 -0.00 0.04 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 20 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.14 -0.10 -0.13 21 6 -0.01 0.06 0.03 -0.00 0.02 0.01 -0.00 -0.01 0.01 22 6 0.00 -0.04 0.01 0.00 -0.01 0.00 -0.00 -0.01 0.01 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.01 -0.10 0.03 -0.05 0.64 0.14 0.01 -0.05 -0.02 33 1 0.07 -0.28 -0.40 -0.10 0.15 0.56 -0.01 0.05 0.03 34 1 0.16 -0.00 0.25 0.07 -0.00 0.11 0.37 0.02 0.52 35 1 0.04 0.12 0.03 0.03 0.07 0.02 0.23 0.53 0.24 36 1 -0.02 0.04 0.24 -0.01 0.01 0.09 0.06 0.02 -0.23 37 1 0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.00 0.03 38 1 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.04 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.02 40 1 -0.00 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 41 1 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 42 1 -0.36 0.06 0.44 -0.19 0.04 0.26 0.07 -0.02 -0.13 43 1 0.25 -0.09 -0.30 0.06 -0.01 -0.02 -0.08 -0.00 0.07 79 80 81 A A A Frequencies -- 1210.8653 1219.6574 1244.0472 Red. masses -- 1.2042 1.4867 3.3506 Frc consts -- 1.0403 1.3030 3.0552 IR Inten -- 7.5817 4.9557 89.1557 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 2 9 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 0.01 3 9 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.02 0.00 5 1 -0.00 0.01 -0.00 -0.02 0.17 -0.06 0.01 -0.02 0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 7 7 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.02 8 7 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.02 -0.01 9 7 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 10 7 -0.01 0.01 0.03 0.00 -0.00 -0.00 0.03 -0.04 -0.11 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 12 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.01 14 6 0.00 -0.00 -0.01 0.01 -0.02 0.02 0.00 -0.04 -0.03 15 6 -0.00 -0.00 -0.00 -0.06 -0.02 -0.07 0.01 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.03 0.00 -0.03 -0.01 -0.02 -0.01 18 6 0.00 0.00 0.00 -0.05 0.02 -0.06 -0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.06 0.06 0.05 -0.01 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.06 -0.07 0.07 0.01 0.01 0.00 21 6 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.02 0.02 22 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.03 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 0.05 0.06 24 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.01 25 6 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.02 -0.02 -0.08 26 6 0.01 0.02 -0.04 -0.00 -0.00 0.00 0.03 -0.10 -0.08 27 6 -0.01 0.03 0.02 -0.00 -0.00 0.00 -0.03 0.02 0.09 28 6 0.02 -0.03 -0.08 -0.00 0.00 0.00 -0.09 0.12 0.31 29 6 -0.01 -0.02 0.03 -0.00 0.00 0.00 -0.02 0.03 0.08 30 6 0.00 -0.04 0.01 0.00 0.00 -0.00 0.03 0.02 -0.12 31 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.02 -0.05 32 1 0.00 -0.00 -0.00 0.01 -0.04 -0.02 0.02 -0.18 -0.08 33 1 -0.00 0.00 0.00 -0.01 0.05 0.06 -0.03 0.10 0.17 34 1 0.02 0.00 0.02 0.41 0.01 0.57 -0.01 -0.00 -0.01 35 1 0.00 0.01 0.00 -0.29 -0.52 -0.23 0.04 0.09 0.02 36 1 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.02 0.03 -0.07 37 1 -0.01 0.04 0.05 0.01 -0.02 -0.02 0.07 -0.18 -0.25 38 1 0.09 0.08 -0.40 -0.00 -0.00 0.01 0.13 -0.05 -0.50 39 1 -0.14 0.50 0.40 0.00 -0.01 -0.01 -0.02 -0.03 0.08 40 1 -0.12 -0.11 0.48 0.00 0.00 -0.00 0.01 0.07 -0.05 41 1 0.07 -0.28 -0.18 0.00 0.00 -0.00 0.13 -0.34 -0.42 42 1 0.00 0.00 -0.00 0.09 -0.01 -0.07 0.04 0.01 0.00 43 1 -0.01 -0.00 0.01 -0.04 0.01 0.04 -0.07 -0.01 0.04 82 83 84 A A A Frequencies -- 1247.2570 1256.3296 1258.3278 Red. masses -- 1.5720 1.8786 3.4694 Frc consts -- 1.4408 1.7470 3.2366 IR Inten -- 14.1459 107.2086 160.1096 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 2 9 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.07 -0.07 -0.08 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.04 0.03 0.03 4 8 0.01 -0.03 -0.00 -0.00 -0.01 -0.00 0.01 -0.03 -0.00 5 1 -0.02 0.08 -0.00 0.00 -0.02 -0.00 -0.03 0.13 -0.00 6 7 -0.01 -0.08 0.06 0.00 0.02 -0.01 0.00 0.05 -0.02 7 7 0.02 -0.01 -0.08 -0.00 -0.01 0.03 -0.01 -0.02 0.06 8 7 -0.01 0.04 0.06 0.01 0.01 -0.03 0.02 0.03 -0.07 9 7 0.00 -0.01 -0.00 0.01 -0.02 -0.02 -0.00 -0.00 0.00 10 7 0.01 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.00 -0.01 11 6 -0.00 0.03 0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.00 12 6 0.00 0.02 0.00 0.00 -0.02 -0.00 0.00 -0.05 -0.01 13 6 0.01 -0.04 -0.03 -0.01 -0.00 0.01 -0.00 -0.01 0.03 14 6 -0.01 0.07 0.03 -0.00 0.03 0.03 0.02 0.06 0.02 15 6 -0.01 0.01 -0.02 0.01 -0.00 0.01 -0.10 0.06 -0.10 16 6 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.04 0.04 0.04 17 6 0.02 0.03 0.02 -0.02 -0.02 -0.02 0.14 0.17 0.15 18 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.07 0.04 0.07 19 6 0.01 -0.01 0.01 -0.00 0.01 -0.00 0.03 -0.12 0.04 20 6 -0.02 -0.03 -0.02 0.01 -0.01 0.01 -0.13 -0.06 -0.12 21 6 0.00 -0.03 -0.01 -0.00 -0.05 -0.00 -0.00 -0.00 0.00 22 6 -0.00 0.02 -0.00 0.01 0.09 -0.04 -0.00 -0.02 0.01 23 6 0.00 -0.01 -0.00 0.03 -0.08 -0.09 0.00 -0.01 -0.00 24 6 0.00 0.00 -0.01 0.02 -0.02 -0.05 0.00 0.01 -0.01 25 6 -0.00 0.01 0.01 -0.04 0.07 0.14 -0.00 0.01 0.00 26 6 0.01 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.01 27 6 -0.00 0.01 0.01 0.01 0.02 -0.03 -0.00 0.00 0.00 28 6 -0.02 0.02 0.06 -0.02 0.01 0.06 -0.00 0.00 0.02 29 6 -0.00 -0.00 0.01 0.01 -0.05 -0.01 -0.00 -0.00 0.00 30 6 0.00 0.01 -0.01 -0.01 0.02 0.02 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.08 0.60 0.28 0.02 -0.15 -0.06 0.03 -0.30 -0.12 33 1 0.10 -0.32 -0.55 -0.02 0.06 0.12 -0.04 0.11 0.24 34 1 0.01 0.01 0.01 0.04 -0.01 0.05 -0.07 0.06 -0.09 35 1 -0.05 -0.15 -0.04 0.00 0.05 0.02 -0.16 -0.59 -0.14 36 1 0.00 -0.02 -0.03 -0.08 -0.09 0.32 0.05 0.02 -0.17 37 1 -0.02 0.04 0.07 -0.15 0.40 0.56 -0.01 0.02 0.05 38 1 0.03 -0.00 -0.12 0.05 0.03 -0.25 0.01 -0.00 -0.03 39 1 -0.00 -0.00 0.01 0.02 -0.01 -0.06 -0.00 0.01 0.01 40 1 0.01 0.01 -0.06 0.08 -0.00 -0.30 0.00 0.00 -0.01 41 1 0.03 -0.09 -0.10 0.06 -0.23 -0.17 0.01 -0.04 -0.04 42 1 -0.05 -0.02 -0.08 -0.07 0.01 0.07 -0.26 0.03 0.20 43 1 0.07 0.03 -0.02 0.08 -0.00 -0.07 0.16 -0.01 -0.11 85 86 87 A A A Frequencies -- 1284.1646 1297.8329 1310.2208 Red. masses -- 3.5507 3.1334 1.6636 Frc consts -- 3.4499 3.1096 1.6826 IR Inten -- 198.4025 226.2632 65.1031 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.00 2 9 0.02 0.01 0.02 0.02 0.02 0.02 0.01 0.01 0.01 3 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.01 -0.06 -0.00 -0.05 -0.05 -0.01 0.06 -0.04 0.00 5 1 -0.04 0.14 -0.01 0.07 -0.61 -0.04 -0.11 0.69 0.04 6 7 -0.00 0.03 0.01 -0.00 0.03 0.00 -0.00 0.02 0.01 7 7 -0.01 -0.04 0.04 -0.00 -0.03 0.03 -0.00 -0.02 0.02 8 7 0.02 0.07 -0.08 0.02 0.06 -0.05 0.01 0.05 -0.06 9 7 0.02 -0.14 -0.06 -0.02 0.09 0.06 -0.00 0.01 0.01 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.02 0.02 -0.00 -0.01 0.01 -0.00 -0.02 0.02 12 6 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 -0.04 -0.01 13 6 -0.01 -0.04 0.03 -0.04 -0.03 0.02 0.02 -0.02 0.03 14 6 -0.03 0.18 0.03 0.06 0.24 0.11 -0.12 0.03 -0.04 15 6 0.03 -0.01 0.03 0.04 0.01 0.04 0.02 -0.00 0.02 16 6 -0.02 -0.00 -0.02 -0.03 -0.01 -0.04 0.00 -0.01 0.01 17 6 -0.03 -0.04 -0.04 -0.05 -0.06 -0.05 -0.01 -0.03 -0.02 18 6 -0.02 -0.00 -0.02 -0.02 0.01 -0.01 -0.03 -0.01 -0.03 19 6 0.00 0.03 0.00 0.01 0.05 0.00 0.01 0.02 0.01 20 6 0.02 -0.03 0.02 0.03 -0.06 0.03 0.03 0.02 0.03 21 6 -0.01 -0.14 0.02 0.03 -0.01 -0.11 0.01 0.04 0.04 22 6 -0.00 0.25 0.02 0.01 -0.11 -0.05 -0.01 -0.09 0.03 23 6 -0.03 -0.00 0.10 0.00 0.06 -0.01 0.01 -0.02 -0.02 24 6 -0.00 0.14 0.00 -0.01 -0.11 0.05 0.01 0.01 -0.02 25 6 0.02 0.04 -0.10 0.01 -0.09 0.00 -0.01 0.01 0.02 26 6 -0.00 -0.02 0.02 0.00 0.02 -0.02 0.00 -0.00 -0.00 27 6 -0.00 -0.03 0.01 -0.01 0.02 0.01 0.00 0.00 -0.00 28 6 0.01 0.01 -0.03 -0.00 -0.00 0.02 -0.00 -0.01 0.00 29 6 -0.01 0.01 0.02 0.00 0.02 -0.01 0.00 -0.01 -0.00 30 6 0.00 -0.04 -0.01 0.00 0.02 -0.02 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 -0.09 -0.00 0.00 -0.08 -0.01 -0.01 0.01 0.04 33 1 0.00 -0.02 0.05 0.01 -0.01 0.05 -0.00 -0.03 0.00 34 1 0.02 -0.01 0.02 0.02 -0.01 0.01 -0.06 -0.01 -0.07 35 1 -0.02 0.03 0.01 -0.05 -0.11 -0.07 0.00 0.09 0.02 36 1 -0.08 -0.17 0.24 0.05 0.01 -0.37 0.15 0.11 -0.57 37 1 0.10 -0.37 -0.39 -0.01 0.09 0.03 -0.02 0.06 0.10 38 1 -0.07 -0.07 0.34 0.05 0.05 -0.23 -0.00 -0.00 0.00 39 1 -0.02 0.01 0.05 0.01 -0.03 -0.02 -0.00 0.01 0.00 40 1 -0.02 -0.00 0.08 -0.03 0.00 0.12 0.01 0.00 -0.05 41 1 0.01 -0.07 -0.03 -0.04 0.18 0.11 0.01 -0.05 -0.03 42 1 -0.30 0.01 0.17 -0.25 0.00 0.16 -0.09 0.01 0.02 43 1 0.27 0.04 -0.14 0.20 0.07 -0.10 0.19 0.04 -0.06 88 89 90 A A A Frequencies -- 1328.9491 1337.2728 1343.2452 Red. masses -- 1.5924 2.6029 2.1920 Frc consts -- 1.6570 2.7425 2.3303 IR Inten -- 62.3129 2.2802 75.7282 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.04 -0.02 -0.00 -0.01 0.01 0.00 -0.02 0.00 0.01 5 1 -0.07 0.47 0.01 0.01 -0.05 -0.01 0.03 -0.18 -0.01 6 7 0.00 -0.01 0.00 0.00 0.16 -0.03 -0.00 -0.06 0.02 7 7 -0.00 -0.00 0.02 0.03 -0.03 -0.14 -0.01 0.00 0.06 8 7 0.00 0.01 0.01 0.01 -0.01 -0.10 -0.01 0.01 0.03 9 7 -0.01 0.03 0.01 0.01 -0.01 -0.05 0.03 -0.04 -0.11 10 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.02 -0.02 -0.03 -0.15 0.18 0.01 0.06 -0.07 12 6 0.00 -0.00 -0.00 -0.00 -0.03 0.01 0.00 0.01 -0.01 13 6 0.01 -0.00 0.00 0.03 0.00 0.03 0.01 -0.00 -0.02 14 6 -0.09 -0.03 0.04 0.02 -0.02 -0.00 0.05 0.02 -0.06 15 6 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 0.01 0.02 0.01 16 6 0.02 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 17 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 18 6 0.00 -0.01 0.00 0.00 0.00 0.01 -0.00 0.01 0.00 19 6 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 -0.01 0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.00 0.01 21 6 0.02 -0.02 -0.05 -0.01 -0.01 0.02 -0.03 0.00 0.08 22 6 0.02 0.04 -0.08 -0.01 0.03 0.04 -0.04 0.04 0.13 23 6 -0.01 0.04 0.03 -0.00 0.01 0.00 0.00 -0.01 -0.01 24 6 -0.01 -0.06 0.04 0.00 -0.02 -0.01 0.01 0.00 -0.05 25 6 0.00 -0.10 0.02 -0.01 -0.02 0.04 -0.02 0.01 0.06 26 6 -0.00 0.01 -0.00 -0.01 -0.00 0.03 -0.02 -0.02 0.07 27 6 -0.01 0.02 0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.01 28 6 -0.00 0.04 0.00 0.00 0.05 -0.02 0.00 0.13 -0.05 29 6 0.01 0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.03 -0.01 30 6 0.01 -0.00 -0.02 0.00 -0.01 -0.01 0.01 -0.05 -0.02 31 6 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.01 32 1 0.01 -0.06 -0.06 -0.10 0.39 0.47 0.04 -0.14 -0.17 33 1 -0.00 -0.00 0.00 -0.04 0.09 0.19 0.02 -0.04 -0.10 34 1 -0.00 0.01 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.01 35 1 0.03 0.07 0.04 0.00 -0.01 -0.00 -0.01 -0.04 -0.03 36 1 -0.13 -0.08 0.46 0.00 -0.00 0.01 0.10 0.05 -0.35 37 1 0.00 0.01 -0.02 0.00 -0.00 -0.01 0.00 0.00 0.02 38 1 0.08 0.07 -0.36 0.06 0.04 -0.25 0.10 0.06 -0.44 39 1 0.05 -0.20 -0.15 0.05 -0.18 -0.15 0.10 -0.36 -0.29 40 1 -0.08 -0.04 0.31 -0.04 -0.05 0.18 -0.08 -0.10 0.35 41 1 -0.07 0.28 0.20 -0.04 0.14 0.11 -0.06 0.20 0.18 42 1 0.02 -0.00 -0.04 -0.06 0.03 0.01 -0.07 0.01 0.04 43 1 0.13 -0.02 -0.11 -0.33 0.02 0.35 -0.04 -0.01 0.01 91 92 93 A A A Frequencies -- 1365.5301 1374.8247 1389.0437 Red. masses -- 2.5204 2.4307 6.4765 Frc consts -- 2.7690 2.7069 7.3624 IR Inten -- 598.6732 35.0805 298.3655 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.02 -0.02 -0.02 4 8 -0.01 0.01 -0.00 -0.00 0.00 0.01 -0.03 0.02 -0.00 5 1 0.02 -0.12 0.01 0.01 -0.05 0.00 0.05 -0.32 -0.02 6 7 0.01 0.04 -0.05 0.01 0.03 -0.06 -0.01 -0.02 0.05 7 7 0.01 0.03 -0.05 0.01 0.03 -0.04 -0.01 -0.02 0.04 8 7 0.01 -0.04 0.04 0.01 -0.04 0.06 0.02 0.05 -0.08 9 7 -0.03 -0.03 0.13 0.03 -0.00 -0.11 -0.01 -0.08 0.05 10 7 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.01 -0.04 0.03 -0.00 -0.03 0.01 0.00 0.01 -0.00 12 6 -0.01 -0.01 0.04 -0.01 -0.01 0.05 0.01 -0.01 -0.03 13 6 -0.10 0.01 0.05 -0.11 0.01 0.05 -0.05 -0.01 0.05 14 6 0.02 -0.00 -0.01 0.01 0.00 -0.08 0.06 0.03 -0.02 15 6 -0.01 0.01 0.00 -0.00 0.02 0.00 -0.01 -0.20 0.02 16 6 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.07 -0.08 0.08 17 6 0.01 0.01 0.00 0.02 -0.04 0.02 -0.10 0.27 -0.11 18 6 -0.00 -0.00 -0.01 0.01 0.03 0.01 -0.01 -0.17 -0.02 19 6 0.00 -0.01 0.00 -0.02 0.01 -0.02 0.09 -0.05 0.10 20 6 0.00 -0.00 0.00 0.00 -0.05 0.00 -0.03 0.28 -0.06 21 6 0.00 0.01 -0.02 -0.01 -0.01 0.05 -0.03 -0.02 0.06 22 6 0.02 -0.05 -0.08 -0.02 0.05 0.09 0.01 0.02 -0.04 23 6 0.01 -0.07 -0.03 -0.01 0.04 0.03 0.00 -0.08 0.00 24 6 0.00 0.13 -0.02 0.00 -0.06 -0.01 0.00 0.20 -0.04 25 6 0.01 0.08 -0.06 -0.01 -0.09 0.07 -0.00 -0.17 0.05 26 6 -0.01 -0.04 0.03 0.01 0.03 -0.03 0.03 0.02 -0.11 27 6 -0.00 -0.06 0.02 -0.01 0.07 0.00 -0.03 0.12 0.09 28 6 -0.00 0.15 -0.04 0.00 -0.12 0.03 -0.00 -0.13 0.05 29 6 -0.01 -0.03 0.03 0.01 0.02 -0.05 0.03 0.04 -0.14 30 6 0.01 -0.08 -0.03 -0.01 0.07 0.03 -0.02 0.07 0.06 31 6 0.00 -0.02 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 32 1 -0.03 0.10 0.09 -0.02 0.09 0.07 0.00 -0.00 -0.01 33 1 -0.01 0.01 0.08 -0.01 -0.00 0.08 0.02 -0.05 -0.10 34 1 -0.00 -0.00 0.00 -0.02 0.02 -0.01 0.17 -0.10 0.20 35 1 -0.00 0.02 0.01 0.01 0.01 -0.01 0.03 -0.03 0.05 36 1 0.01 0.01 -0.03 0.01 0.01 -0.07 0.09 0.00 -0.24 37 1 -0.04 0.06 0.16 0.03 -0.06 -0.11 -0.02 -0.04 0.09 38 1 0.00 -0.04 -0.02 0.02 0.05 -0.07 0.02 0.02 -0.09 39 1 0.03 -0.18 -0.07 -0.00 0.07 -0.01 0.04 -0.14 -0.12 40 1 -0.06 -0.07 0.27 0.03 0.04 -0.12 -0.06 -0.02 0.23 41 1 -0.02 0.04 0.07 0.00 0.01 -0.02 -0.03 0.10 0.07 42 1 0.41 -0.09 -0.10 0.39 -0.09 -0.08 0.26 -0.06 -0.15 43 1 0.53 0.07 -0.44 0.61 0.07 -0.50 0.04 0.12 0.09 94 95 96 A A A Frequencies -- 1394.3680 1395.6725 1428.8323 Red. masses -- 6.5613 2.7225 3.9163 Frc consts -- 7.5162 3.1246 4.7107 IR Inten -- 729.0192 52.9842 69.1182 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.01 -0.00 0.01 0.00 0.01 -0.02 0.01 -0.03 3 9 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 4 8 0.00 0.01 0.01 0.01 -0.02 -0.00 -0.01 -0.00 -0.00 5 1 0.01 -0.01 0.02 -0.02 0.09 0.01 0.01 -0.14 0.02 6 7 -0.01 -0.02 0.04 0.03 0.04 -0.13 -0.00 -0.00 0.01 7 7 -0.00 -0.01 0.02 0.01 0.06 -0.07 0.00 -0.01 -0.01 8 7 0.00 0.01 -0.05 -0.04 -0.10 0.20 -0.00 -0.01 0.01 9 7 -0.03 -0.10 0.12 -0.00 -0.02 0.02 0.00 -0.00 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.02 -0.00 0.00 -0.03 -0.01 -0.00 0.01 0.01 12 6 0.01 0.02 -0.03 -0.02 0.01 0.09 0.00 0.01 -0.01 13 6 0.04 0.01 -0.01 0.10 0.01 -0.13 -0.00 -0.01 -0.01 14 6 0.02 -0.07 0.01 -0.02 0.05 0.01 0.06 0.03 0.03 15 6 0.00 0.23 -0.01 0.01 -0.00 0.01 -0.18 -0.05 -0.18 16 6 -0.08 0.04 -0.09 0.01 -0.02 0.01 0.11 0.12 0.13 17 6 0.09 -0.20 0.09 -0.03 0.02 -0.03 0.10 -0.05 0.10 18 6 0.01 0.14 0.00 -0.01 -0.02 -0.01 -0.15 -0.17 -0.16 19 6 -0.06 0.02 -0.07 0.03 -0.00 0.03 0.09 0.13 0.09 20 6 0.04 -0.21 0.07 -0.00 0.03 -0.01 0.05 -0.08 0.06 21 6 -0.02 0.00 0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.01 22 6 0.02 -0.00 -0.08 -0.00 -0.01 -0.00 -0.01 -0.00 0.02 23 6 0.01 -0.14 -0.02 0.00 -0.03 -0.00 0.00 -0.00 -0.00 24 6 0.00 0.30 -0.05 0.00 0.06 -0.01 -0.00 0.01 0.00 25 6 0.00 -0.17 0.03 0.00 -0.03 0.01 0.00 -0.00 0.00 26 6 0.03 0.01 -0.13 0.01 0.00 -0.03 0.00 -0.00 -0.00 27 6 -0.04 0.13 0.12 -0.01 0.02 0.02 -0.00 0.00 0.00 28 6 -0.01 -0.11 0.05 -0.00 -0.02 0.01 -0.00 -0.00 0.00 29 6 0.04 0.04 -0.17 0.01 0.01 -0.03 0.00 0.00 -0.01 30 6 -0.02 0.06 0.07 -0.00 0.01 0.01 -0.00 0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.01 -0.02 -0.02 -0.00 0.01 0.00 0.00 -0.02 -0.00 33 1 0.01 0.00 -0.07 -0.04 0.05 0.18 -0.00 0.03 0.01 34 1 -0.12 0.04 -0.14 -0.01 -0.03 -0.02 -0.28 0.17 -0.37 35 1 -0.06 0.02 -0.03 -0.03 -0.04 -0.01 0.09 0.63 0.20 36 1 0.02 0.01 -0.08 0.04 0.01 -0.12 0.01 0.00 -0.04 37 1 -0.04 -0.02 0.18 -0.01 -0.00 0.04 -0.00 -0.00 0.00 38 1 0.01 -0.01 -0.05 0.00 -0.00 -0.01 -0.00 -0.00 0.00 39 1 0.05 -0.21 -0.14 0.01 -0.04 -0.03 0.00 -0.01 -0.00 40 1 -0.09 -0.05 0.36 -0.02 -0.01 0.07 -0.00 -0.00 0.01 41 1 -0.03 0.09 0.09 -0.01 0.02 0.02 0.00 -0.00 -0.00 42 1 -0.04 0.03 -0.05 -0.66 0.11 0.47 -0.02 -0.03 0.13 43 1 -0.33 -0.03 0.27 -0.05 -0.23 -0.24 0.03 0.09 0.05 97 98 99 A A A Frequencies -- 1439.4396 1461.1609 1466.9313 Red. masses -- 4.2327 2.4682 3.3733 Frc consts -- 5.1672 3.1048 4.2769 IR Inten -- 22.4753 266.2046 192.6759 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.02 0.03 0.03 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 0.00 -0.03 -0.00 0.00 -0.03 0.03 -0.00 0.02 -0.00 6 7 0.04 0.06 -0.19 -0.01 -0.01 0.03 -0.00 0.00 0.00 7 7 -0.04 0.09 0.18 -0.00 0.01 0.00 0.00 -0.00 -0.00 8 7 0.00 0.16 -0.03 0.02 -0.04 -0.04 0.00 0.00 -0.00 9 7 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.04 -0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 0.05 -0.19 -0.19 -0.00 0.00 0.01 -0.00 0.00 0.00 12 6 -0.05 -0.10 0.27 -0.00 0.03 -0.01 0.00 -0.00 -0.00 13 6 0.02 -0.03 0.01 0.00 0.04 0.09 -0.00 0.00 0.02 14 6 0.01 -0.01 0.02 0.01 -0.03 -0.02 -0.01 0.00 0.01 15 6 -0.01 -0.01 -0.02 0.01 0.11 0.01 0.00 -0.01 0.00 16 6 0.00 0.01 0.00 0.06 -0.04 0.07 0.01 0.00 0.01 17 6 0.01 -0.01 0.01 -0.09 -0.08 -0.10 -0.01 -0.01 -0.01 18 6 -0.01 -0.01 -0.01 -0.04 0.03 -0.05 0.00 0.01 0.00 19 6 -0.00 0.01 -0.00 0.14 -0.01 0.15 0.01 0.00 0.01 20 6 0.01 -0.01 0.01 -0.09 -0.02 -0.09 -0.01 0.00 -0.01 21 6 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.02 0.01 -0.04 22 6 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.02 0.04 23 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.06 0.01 24 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.13 0.01 25 6 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.12 -0.04 26 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.05 -0.08 -0.16 27 6 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.05 0.04 0.17 28 6 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.12 -0.06 29 6 0.00 0.00 -0.00 -0.00 0.01 0.02 0.05 -0.10 -0.15 30 6 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.06 0.07 0.20 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 32 1 -0.01 0.32 0.02 -0.01 0.04 0.02 -0.00 -0.00 0.00 33 1 0.05 -0.46 -0.24 0.01 0.01 -0.04 -0.00 0.00 0.01 34 1 -0.01 0.02 -0.01 -0.25 -0.03 -0.33 -0.03 0.00 -0.04 35 1 0.01 0.04 0.02 -0.14 -0.18 -0.12 -0.01 -0.03 -0.02 36 1 -0.01 -0.01 0.02 -0.02 -0.00 0.09 -0.03 0.00 0.09 37 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 0.00 -0.08 38 1 -0.00 -0.00 0.00 0.01 0.02 -0.03 -0.08 -0.19 0.38 39 1 -0.00 -0.00 0.00 -0.01 0.04 0.02 0.07 -0.41 -0.16 40 1 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.06 -0.21 0.28 41 1 -0.00 0.00 0.00 -0.01 0.04 0.02 0.08 -0.44 -0.18 42 1 0.05 0.02 -0.48 -0.19 0.16 -0.47 -0.02 0.02 -0.10 43 1 -0.26 -0.11 0.16 -0.09 -0.48 -0.30 0.01 -0.08 -0.07 100 101 102 A A A Frequencies -- 1473.8734 1500.2706 1507.7319 Red. masses -- 1.5896 4.4307 3.7266 Frc consts -- 2.0345 5.8757 4.9912 IR Inten -- 79.1978 266.9978 40.7864 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 2 9 0.01 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 0.03 0.02 0.00 0.00 -0.00 0.00 -0.02 -0.00 6 7 0.00 0.01 -0.02 0.00 0.00 -0.00 0.01 0.03 -0.07 7 7 -0.00 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.11 -0.11 8 7 -0.02 0.05 0.03 -0.00 0.02 0.01 -0.05 0.26 0.20 9 7 0.00 0.00 -0.00 0.05 0.05 -0.20 -0.00 -0.01 0.01 10 7 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 11 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.02 0.11 0.10 12 6 -0.00 -0.03 0.01 0.00 -0.02 -0.01 0.02 -0.21 -0.06 13 6 -0.02 -0.04 -0.09 -0.00 -0.00 0.00 0.01 -0.06 -0.02 14 6 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 15 6 0.02 0.06 0.01 0.01 0.00 0.01 -0.00 0.01 -0.00 16 6 0.03 -0.02 0.04 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 17 6 -0.05 -0.05 -0.06 0.00 0.02 0.01 0.00 0.00 0.00 18 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 19 6 0.07 -0.02 0.07 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.06 -0.01 -0.06 0.01 -0.00 0.01 -0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 0.01 0.02 -0.03 0.00 0.01 -0.01 22 6 -0.00 0.00 0.00 -0.03 0.01 0.09 -0.01 -0.01 0.02 23 6 0.00 -0.00 -0.00 0.04 -0.15 -0.15 -0.00 0.00 0.01 24 6 -0.00 -0.00 0.01 -0.09 0.06 0.35 0.01 0.02 -0.03 25 6 0.00 0.00 -0.00 0.01 -0.01 -0.05 -0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 0.03 0.03 -0.13 -0.00 -0.00 0.01 27 6 -0.00 -0.00 0.00 0.00 -0.08 0.02 0.00 0.01 -0.00 28 6 -0.00 0.00 0.00 -0.03 0.05 0.09 0.00 -0.01 -0.00 29 6 0.00 -0.00 -0.00 0.01 0.06 -0.06 -0.00 -0.00 0.01 30 6 -0.00 -0.00 0.00 0.02 -0.10 -0.05 -0.00 0.01 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 0.01 -0.02 -0.02 0.00 -0.02 -0.01 0.03 -0.35 -0.09 33 1 -0.01 -0.03 0.03 -0.01 0.00 0.02 -0.07 -0.00 0.32 34 1 -0.13 -0.02 -0.17 0.03 -0.01 0.04 -0.00 -0.00 -0.00 35 1 -0.08 -0.13 -0.08 0.02 0.02 0.01 -0.00 0.01 0.00 36 1 -0.01 -0.00 0.08 -0.02 0.02 0.06 -0.01 0.01 0.04 37 1 -0.00 0.00 0.00 -0.11 0.22 0.38 0.01 -0.02 -0.02 38 1 -0.00 -0.00 0.01 -0.09 -0.04 0.36 0.01 0.01 -0.04 39 1 -0.00 -0.00 0.00 -0.08 0.21 0.26 0.01 -0.01 -0.02 40 1 -0.00 -0.00 0.01 -0.09 -0.01 0.36 0.01 0.01 -0.03 41 1 0.00 -0.00 -0.00 -0.06 0.20 0.20 0.00 -0.00 -0.01 42 1 0.38 -0.20 0.45 0.02 -0.00 -0.05 0.09 0.01 -0.68 43 1 0.11 0.57 0.37 0.00 -0.01 -0.01 -0.15 -0.20 -0.02 103 104 105 A A A Frequencies -- 1567.4557 1583.5358 1587.6876 Red. masses -- 3.5483 6.2863 7.0053 Frc consts -- 5.1365 9.2875 10.4042 IR Inten -- 55.2744 275.0795 1314.4920 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.01 -0.02 -0.01 3 9 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 -0.00 4 8 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 5 1 0.00 -0.02 0.00 -0.01 0.04 -0.01 0.00 -0.01 0.01 6 7 0.00 -0.00 -0.01 -0.02 0.03 0.07 0.02 -0.04 -0.10 7 7 0.00 -0.01 -0.01 -0.01 0.05 0.04 0.01 -0.07 -0.05 8 7 -0.00 0.01 0.00 -0.01 0.00 0.04 0.01 -0.01 -0.07 9 7 -0.01 0.01 0.04 -0.01 -0.04 0.03 0.01 0.06 -0.03 10 7 0.01 -0.01 -0.03 0.00 -0.01 -0.02 -0.00 0.00 0.01 11 6 -0.00 0.02 0.01 0.02 -0.10 -0.07 -0.03 0.13 0.10 12 6 -0.00 -0.00 0.01 0.02 -0.03 -0.11 -0.04 0.05 0.16 13 6 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 14 6 0.02 -0.00 -0.03 -0.03 -0.02 0.03 0.02 -0.04 -0.06 15 6 -0.02 -0.04 -0.02 0.08 0.23 0.08 0.08 0.27 0.08 16 6 0.01 0.03 0.01 -0.05 -0.12 -0.05 -0.08 -0.13 -0.08 17 6 0.01 -0.06 0.01 -0.01 0.25 -0.02 0.01 0.24 0.00 18 6 0.00 0.04 0.00 -0.04 -0.21 -0.05 -0.06 -0.23 -0.07 19 6 0.01 -0.01 0.01 0.01 0.07 0.01 0.04 0.07 0.04 20 6 -0.00 0.03 -0.01 0.00 -0.18 0.03 -0.01 -0.18 0.01 21 6 -0.05 -0.05 0.14 0.07 0.07 -0.21 -0.08 -0.07 0.23 22 6 0.04 0.05 -0.14 -0.06 -0.07 0.21 0.07 0.08 -0.23 23 6 -0.01 0.07 0.05 -0.01 0.03 0.03 -0.01 0.03 0.02 24 6 0.03 -0.10 -0.12 0.05 0.01 -0.18 -0.03 -0.10 0.11 25 6 -0.05 0.08 0.17 -0.03 0.07 0.11 0.01 -0.05 -0.04 26 6 0.02 0.06 -0.11 0.00 0.02 -0.02 0.01 0.00 -0.02 27 6 0.02 -0.12 -0.06 0.01 -0.04 -0.04 -0.01 -0.00 0.03 28 6 -0.04 0.05 0.14 -0.02 -0.02 0.10 0.01 0.05 -0.06 29 6 0.03 0.05 -0.13 0.02 0.05 -0.10 -0.01 -0.04 0.07 30 6 0.02 -0.11 -0.03 0.01 -0.08 -0.01 -0.01 0.05 0.01 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.00 -0.04 -0.01 -0.02 0.22 0.07 0.03 -0.31 -0.09 33 1 0.00 -0.02 -0.01 -0.03 0.14 0.14 0.04 -0.20 -0.22 34 1 -0.02 0.03 -0.03 0.07 -0.14 0.13 0.08 -0.15 0.14 35 1 -0.02 -0.03 -0.03 0.08 0.17 0.15 0.06 0.21 0.16 36 1 0.07 -0.02 -0.20 -0.11 0.03 0.32 0.09 -0.03 -0.26 37 1 0.03 -0.05 -0.13 0.03 -0.09 -0.15 -0.01 0.04 0.04 38 1 -0.11 -0.02 0.45 -0.04 -0.01 0.17 0.00 -0.00 -0.02 39 1 -0.09 0.27 0.28 -0.04 0.15 0.11 0.01 -0.07 -0.02 40 1 -0.10 -0.03 0.40 -0.06 -0.01 0.24 0.03 -0.01 -0.13 41 1 -0.09 0.25 0.28 -0.05 0.14 0.17 0.03 -0.08 -0.10 42 1 -0.02 0.01 -0.01 0.05 -0.01 0.00 0.04 -0.02 0.03 43 1 -0.02 -0.01 0.01 0.04 0.02 -0.03 -0.06 0.05 0.10 106 107 108 A A A Frequencies -- 1591.0452 1635.5052 1650.0584 Red. masses -- 5.0591 7.1544 7.8576 Frc consts -- 7.5455 11.2752 12.6049 IR Inten -- 62.2679 1.0794 138.1435 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 3 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 4 8 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 0.04 -0.07 -0.16 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.02 -0.11 -0.08 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.03 -0.04 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.04 0.02 -0.00 0.04 -0.00 0.00 0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.04 0.22 0.17 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.06 0.10 0.28 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.01 -0.00 0.04 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 -0.03 0.02 0.05 0.01 -0.00 -0.01 0.02 -0.00 -0.02 15 6 -0.01 -0.04 -0.01 0.01 0.01 0.01 -0.13 0.05 -0.13 16 6 0.02 0.01 0.02 -0.01 -0.00 -0.01 0.28 -0.08 0.33 17 6 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.22 0.16 -0.26 18 6 0.01 0.03 0.02 -0.01 -0.01 -0.01 0.14 0.05 0.14 19 6 -0.02 -0.00 -0.02 0.01 0.00 0.01 -0.23 0.04 -0.25 20 6 0.01 0.01 0.00 -0.01 0.00 -0.01 0.14 -0.21 0.17 21 6 0.06 0.05 -0.18 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 -0.05 -0.06 0.17 0.02 0.01 -0.07 0.01 0.01 -0.04 23 6 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 24 6 0.02 0.05 -0.09 -0.01 -0.09 0.07 -0.00 -0.00 0.02 25 6 -0.01 0.04 0.04 0.01 0.37 -0.16 0.00 0.01 -0.01 26 6 -0.00 -0.00 0.01 -0.03 -0.19 0.17 -0.00 -0.01 0.00 27 6 0.01 -0.00 -0.02 -0.03 0.27 0.05 -0.00 0.01 0.00 28 6 -0.01 -0.03 0.05 0.00 -0.34 0.09 0.00 -0.01 0.00 29 6 0.01 0.03 -0.05 0.02 0.16 -0.14 -0.00 0.00 -0.00 30 6 0.00 -0.04 -0.00 0.02 -0.24 -0.02 0.00 -0.01 -0.00 31 6 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 0.05 -0.49 -0.14 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.08 -0.34 -0.39 -0.00 0.00 0.00 -0.00 0.01 0.01 34 1 -0.01 0.01 -0.02 0.01 -0.00 0.02 -0.34 -0.06 -0.42 35 1 0.00 -0.04 -0.02 0.00 0.02 0.00 0.01 -0.26 0.04 36 1 -0.08 0.02 0.22 0.03 -0.01 -0.07 0.02 0.01 -0.11 37 1 0.01 -0.04 -0.06 -0.01 0.07 0.06 -0.00 0.01 0.02 38 1 -0.01 -0.00 0.03 0.09 -0.13 -0.33 0.00 -0.00 -0.01 39 1 -0.01 0.06 0.02 0.10 -0.17 -0.33 0.00 -0.01 -0.01 40 1 -0.03 0.00 0.11 -0.07 0.12 0.22 -0.00 0.00 0.00 41 1 -0.02 0.06 0.08 -0.07 0.07 0.25 -0.00 0.00 0.01 42 1 0.01 -0.01 0.07 0.00 0.00 -0.00 -0.04 0.01 -0.02 43 1 -0.01 0.06 0.09 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 109 110 111 A A A Frequencies -- 1687.4386 2372.6061 3128.9780 Red. masses -- 6.1769 12.6795 1.0651 Frc consts -- 10.3627 42.0536 6.1438 IR Inten -- 27.5910 223.3532 8.7807 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.02 0.15 -0.20 -0.53 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.06 -0.06 -0.20 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.08 0.02 0.31 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.16 -0.24 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.05 0.06 0.17 0.03 -0.04 -0.11 -0.00 0.00 0.00 29 6 0.08 -0.02 -0.30 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.08 0.17 0.25 -0.00 0.00 0.01 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.21 0.27 0.73 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 37 1 -0.01 0.02 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.08 0.14 -0.35 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.06 0.31 0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.07 -0.15 0.32 0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.06 -0.33 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.09 0.41 0.05 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.48 -0.52 0.56 112 113 114 A A A Frequencies -- 3166.2329 3222.7813 3239.9143 Red. masses -- 1.0884 1.1032 1.0890 Frc consts -- 6.4288 6.7509 6.7351 IR Inten -- 317.9904 1.5552 4.8834 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.06 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.07 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.04 -0.04 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 35 1 0.65 -0.46 0.60 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 -0.00 -0.04 -0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.03 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.09 0.76 0.10 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.39 0.46 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.13 0.02 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.06 0.07 42 1 -0.00 -0.00 -0.00 0.21 0.87 0.12 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.22 0.23 -0.25 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3243.4016 3249.4401 3250.3859 Red. masses -- 1.0898 1.0916 1.0892 Frc consts -- 6.7547 6.7908 6.7799 IR Inten -- 0.8438 9.8419 21.3586 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.09 -0.00 -0.00 -0.01 -0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.08 -0.01 22 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 0.01 -0.07 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 0.01 0.03 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 0.02 0.99 0.02 0.00 0.15 0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.14 -0.02 0.01 0.98 0.11 37 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 38 1 0.01 -0.12 -0.02 0.00 -0.00 -0.00 -0.00 0.01 0.00 39 1 0.02 0.07 -0.08 -0.00 -0.00 0.00 0.00 0.01 -0.01 40 1 -0.09 0.81 0.12 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 1 -0.08 -0.34 0.40 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.03 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 118 119 120 A A A Frequencies -- 3253.6105 3256.8777 3289.7213 Red. masses -- 1.0965 1.0962 1.0977 Frc consts -- 6.8392 6.8510 6.9992 IR Inten -- 8.9447 4.1493 5.4454 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.04 -0.08 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.01 -0.05 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 27 6 -0.01 -0.04 0.05 -0.00 -0.01 0.01 -0.00 -0.00 0.00 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 -0.01 -0.00 -0.01 0.05 0.01 -0.00 0.00 0.00 30 6 -0.00 -0.01 0.01 0.01 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.17 -0.42 0.88 33 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.08 0.05 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 1 -0.01 -0.04 0.03 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 -0.07 0.60 0.09 -0.01 0.11 0.02 -0.00 0.00 0.00 39 1 0.11 0.49 -0.58 0.02 0.09 -0.11 0.00 0.00 -0.00 40 1 -0.01 0.09 0.02 0.06 -0.52 -0.08 0.00 -0.00 -0.00 41 1 0.02 0.10 -0.12 -0.12 -0.53 0.62 -0.00 -0.00 0.00 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3295.7511 3310.9466 3831.6793 Red. masses -- 1.0945 1.1007 1.0664 Frc consts -- 7.0042 7.1091 9.2243 IR Inten -- 47.4206 2.3217 63.3271 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.97 0.21 0.08 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.05 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.02 -0.04 0.08 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.08 0.84 -0.52 -0.00 0.00 0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.14 0.81 -0.56 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.07 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5697.83456******************** X -0.20938 -0.67846 0.70417 Y 0.01623 0.71762 0.69624 Z 0.97770 -0.15720 0.13925 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01520 0.00281 0.00266 Rotational constants (GHZ): 0.31674 0.05851 0.05539 Zero-point vibrational energy 804239.6 (Joules/Mol) 192.21787 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.74 25.71 41.30 44.08 63.29 (Kelvin) 64.71 85.34 91.76 123.88 149.90 183.67 199.77 222.93 237.67 251.71 273.37 318.64 344.75 397.13 411.92 424.27 449.81 496.90 521.97 548.39 568.94 578.14 584.36 638.54 650.35 665.02 699.08 714.64 771.74 785.01 806.72 818.73 823.30 839.07 859.25 871.76 916.07 948.13 965.87 971.06 976.82 1006.74 1012.43 1076.27 1081.24 1117.66 1140.30 1170.84 1181.10 1212.32 1225.30 1247.19 1256.04 1258.21 1272.83 1305.07 1313.48 1318.93 1353.41 1375.56 1410.55 1417.47 1445.92 1455.85 1488.81 1493.84 1511.52 1522.40 1588.42 1656.15 1699.59 1703.00 1713.43 1742.17 1754.81 1789.91 1794.52 1807.58 1810.45 1847.63 1867.29 1885.12 1912.06 1924.04 1932.63 1964.69 1978.07 1998.52 2006.18 2008.06 2055.77 2071.03 2102.28 2110.59 2120.58 2158.55 2169.29 2255.22 2278.35 2284.33 2289.16 2353.13 2374.07 2427.85 3413.65 4501.90 4555.50 4636.86 4661.51 4666.53 4675.22 4676.58 4681.22 4685.92 4733.18 4741.85 4763.71 5512.93 Zero-point correction= 0.306319 (Hartree/Particle) Thermal correction to Energy= 0.331285 Thermal correction to Enthalpy= 0.332230 Thermal correction to Gibbs Free Energy= 0.247135 Sum of electronic and zero-point Energies= -1752.796597 Sum of electronic and thermal Energies= -1752.771630 Sum of electronic and thermal Enthalpies= -1752.770686 Sum of electronic and thermal Free Energies= -1752.855781 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.885 95.080 179.097 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.991 Vibrational 206.107 89.118 98.103 Vibration 1 0.593 1.987 7.595 Vibration 2 0.593 1.986 6.858 Vibration 3 0.593 1.984 5.917 Vibration 4 0.594 1.984 5.788 Vibration 5 0.595 1.980 5.071 Vibration 6 0.595 1.979 5.027 Vibration 7 0.597 1.974 4.480 Vibration 8 0.597 1.972 4.337 Vibration 9 0.601 1.959 3.747 Vibration 10 0.605 1.946 3.374 Vibration 11 0.611 1.926 2.981 Vibration 12 0.614 1.915 2.820 Vibration 13 0.620 1.897 2.611 Vibration 14 0.624 1.885 2.490 Vibration 15 0.627 1.873 2.382 Vibration 16 0.633 1.854 2.228 Vibration 17 0.648 1.808 1.947 Vibration 18 0.657 1.780 1.806 Vibration 19 0.678 1.718 1.558 Vibration 20 0.684 1.699 1.496 Vibration 21 0.689 1.683 1.446 Vibration 22 0.701 1.650 1.348 Vibration 23 0.724 1.585 1.187 Vibration 24 0.737 1.549 1.110 Vibration 25 0.751 1.510 1.035 Vibration 26 0.762 1.480 0.980 Vibration 27 0.767 1.466 0.956 Vibration 28 0.771 1.457 0.940 Vibration 29 0.803 1.375 0.815 Vibration 30 0.811 1.356 0.790 Vibration 31 0.820 1.334 0.760 Vibration 32 0.842 1.281 0.694 Vibration 33 0.852 1.257 0.666 Vibration 34 0.891 1.170 0.573 Vibration 35 0.901 1.149 0.553 Vibration 36 0.916 1.116 0.522 Vibration 37 0.925 1.098 0.506 Vibration 38 0.928 1.091 0.500 Vibration 39 0.940 1.068 0.480 Vibration 40 0.955 1.038 0.454 Vibration 41 0.965 1.019 0.440 Q Log10(Q) Ln(Q) Total Bot 0.211827-113 -113.674018 -261.744100 Total V=0 0.166980D+28 27.222663 62.682499 Vib (Bot) 0.230243-129 -129.637815 -298.502099 Vib (Bot) 1 0.168075D+02 1.225503 2.821826 Vib (Bot) 2 0.115939D+02 1.064230 2.450480 Vib (Bot) 3 0.721360D+01 0.858152 1.975968 Vib (Bot) 4 0.675723D+01 0.829769 1.910613 Vib (Bot) 5 0.470182D+01 0.672266 1.547950 Vib (Bot) 6 0.459828D+01 0.662596 1.525683 Vib (Bot) 7 0.348183D+01 0.541808 1.247558 Vib (Bot) 8 0.323643D+01 0.510066 1.174471 Vib (Bot) 9 0.238952D+01 0.378310 0.871091 Vib (Bot) 10 0.196817D+01 0.294063 0.677105 Vib (Bot) 11 0.159792D+01 0.203556 0.468706 Vib (Bot) 12 0.146494D+01 0.165818 0.381811 Vib (Bot) 13 0.130675D+01 0.116192 0.267542 Vib (Bot) 14 0.122189D+01 0.087031 0.200396 Vib (Bot) 15 0.115002D+01 0.060704 0.139777 Vib (Bot) 16 0.105336D+01 0.022577 0.051985 Vib (Bot) 17 0.892600D+00 -0.049343 -0.113617 Vib (Bot) 18 0.818468D+00 -0.086998 -0.200321 Vib (Bot) 19 0.698013D+00 -0.156136 -0.359517 Vib (Bot) 20 0.669297D+00 -0.174381 -0.401528 Vib (Bot) 21 0.646766D+00 -0.189253 -0.435771 Vib (Bot) 22 0.603918D+00 -0.219022 -0.504318 Vib (Bot) 23 0.535823D+00 -0.270979 -0.623951 Vib (Bot) 24 0.504286D+00 -0.297323 -0.684611 Vib (Bot) 25 0.473984D+00 -0.324236 -0.746582 Vib (Bot) 26 0.452236D+00 -0.344635 -0.793552 Vib (Bot) 27 0.442972D+00 -0.353624 -0.814250 Vib (Bot) 28 0.436859D+00 -0.359659 -0.828144 Vib (Bot) 29 0.388333D+00 -0.410795 -0.945892 Vib (Bot) 30 0.378758D+00 -0.421638 -0.970858 Vib (Bot) 31 0.367312D+00 -0.434965 -1.001543 Vib (Bot) 32 0.342468D+00 -0.465380 -1.071577 Vib (Bot) 33 0.331855D+00 -0.479052 -1.103058 Vib (Bot) 34 0.296384D+00 -0.528145 -1.216100 Vib (Bot) 35 0.288840D+00 -0.539342 -1.241881 Vib (Bot) 36 0.277004D+00 -0.557514 -1.283723 Vib (Bot) 37 0.270719D+00 -0.567482 -1.306675 Vib (Bot) 38 0.268370D+00 -0.571266 -1.315389 Vib (Bot) 39 0.260461D+00 -0.584257 -1.345302 Vib (Bot) 40 0.250748D+00 -0.600763 -1.383307 Vib (Bot) 41 0.244944D+00 -0.610934 -1.406727 Vib (V=0) 0.181496D+12 11.258867 25.924500 Vib (V=0) 1 0.173149D+02 1.238421 2.851570 Vib (V=0) 2 0.121047D+02 1.082954 2.493593 Vib (V=0) 3 0.773091D+01 0.888230 2.045226 Vib (V=0) 4 0.727571D+01 0.861875 1.984541 Vib (V=0) 5 0.522833D+01 0.718363 1.654093 Vib (V=0) 6 0.512539D+01 0.709727 1.634206 Vib (V=0) 7 0.401755D+01 0.603961 1.390672 Vib (V=0) 8 0.377483D+01 0.576897 1.328354 Vib (V=0) 9 0.294127D+01 0.468535 1.078841 Vib (V=0) 10 0.253069D+01 0.403239 0.928492 Vib (V=0) 11 0.217432D+01 0.337324 0.776718 Vib (V=0) 12 0.204791D+01 0.311312 0.716821 Vib (V=0) 13 0.189914D+01 0.278557 0.641401 Vib (V=0) 14 0.182023D+01 0.260126 0.598963 Vib (V=0) 15 0.175401D+01 0.244032 0.561904 Vib (V=0) 16 0.166600D+01 0.221676 0.510428 Vib (V=0) 17 0.152310D+01 0.182729 0.420748 Vib (V=0) 18 0.145911D+01 0.164088 0.377826 Vib (V=0) 19 0.135862D+01 0.133097 0.306467 Vib (V=0) 20 0.133544D+01 0.125624 0.289260 Vib (V=0) 21 0.131750D+01 0.119751 0.275736 Vib (V=0) 22 0.128404D+01 0.108578 0.250010 Vib (V=0) 23 0.123288D+01 0.090919 0.209349 Vib (V=0) 24 0.121014D+01 0.082837 0.190739 Vib (V=0) 25 0.118896D+01 0.075166 0.173076 Vib (V=0) 26 0.117418D+01 0.069734 0.160569 Vib (V=0) 27 0.116800D+01 0.067443 0.155293 Vib (V=0) 28 0.116396D+01 0.065939 0.151830 Vib (V=0) 29 0.113309D+01 0.054264 0.124948 Vib (V=0) 30 0.112726D+01 0.052025 0.119792 Vib (V=0) 31 0.112042D+01 0.049380 0.113702 Vib (V=0) 32 0.110604D+01 0.043771 0.100786 Vib (V=0) 33 0.110011D+01 0.041435 0.095407 Vib (V=0) 34 0.108124D+01 0.033923 0.078111 Vib (V=0) 35 0.107743D+01 0.032390 0.074581 Vib (V=0) 36 0.107160D+01 0.030034 0.069157 Vib (V=0) 37 0.106858D+01 0.028809 0.066335 Vib (V=0) 38 0.106747D+01 0.028356 0.065292 Vib (V=0) 39 0.106377D+01 0.026849 0.061822 Vib (V=0) 40 0.105935D+01 0.025040 0.057657 Vib (V=0) 41 0.105677D+01 0.023982 0.055221 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.270891D+08 7.432794 17.114640 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000193 0.000000088 0.000000289 2 9 -0.000001537 -0.000000502 0.000000705 3 9 -0.000000568 -0.000000162 -0.000000425 4 8 -0.000000557 -0.000000167 -0.000000010 5 1 -0.000000527 -0.000000180 0.000000269 6 7 -0.000001475 -0.000000482 -0.000000698 7 7 -0.000001244 -0.000000392 -0.000000835 8 7 -0.000000954 -0.000000338 -0.000000674 9 7 0.000000527 0.000000045 0.000000053 10 7 0.000002546 0.000000831 0.000000501 11 6 -0.000001534 -0.000000531 -0.000000825 12 6 -0.000001148 -0.000000370 -0.000000649 13 6 -0.000000581 -0.000000184 -0.000000605 14 6 -0.000000548 -0.000000137 -0.000000087 15 6 -0.000000732 -0.000000373 0.000000032 16 6 -0.000001007 -0.000000300 0.000000298 17 6 -0.000001320 -0.000000495 0.000000440 18 6 -0.000001423 -0.000000674 0.000000191 19 6 -0.000001028 0.000000301 0.000000021 20 6 -0.000000703 -0.000000541 -0.000000052 21 6 -0.000000157 -0.000000089 -0.000000041 22 6 0.000000211 0.000000145 -0.000000001 23 6 0.000000702 0.000000229 0.000000204 24 6 0.000000803 0.000000348 0.000000137 25 6 0.000001174 0.000000369 0.000000262 26 6 0.000001472 0.000000471 0.000000402 27 6 0.000001823 0.000000600 0.000000471 28 6 0.000001878 0.000000618 0.000000408 29 6 0.000001586 0.000000514 0.000000248 30 6 0.000001233 0.000000404 0.000000186 31 6 0.000002250 0.000000730 0.000000438 32 1 -0.000001805 -0.000000595 -0.000000918 33 1 -0.000000971 -0.000000316 -0.000000512 34 1 -0.000001051 -0.000000327 0.000000397 35 1 -0.000001475 -0.000000439 0.000000455 36 1 -0.000000082 -0.000000085 -0.000000251 37 1 0.000000853 0.000000311 0.000000402 38 1 0.000001421 0.000000478 0.000000481 39 1 0.000002051 0.000000667 0.000000575 40 1 0.000001639 0.000000534 0.000000183 41 1 0.000001003 0.000000319 0.000000094 42 1 -0.000000537 -0.000000194 -0.000000805 43 1 -0.000000397 -0.000000127 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002546 RMS 0.000000796 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000354 RMS 0.000000046 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00074 0.00265 0.00321 0.00514 0.00627 Eigenvalues --- 0.00836 0.01047 0.01272 0.01544 0.01571 Eigenvalues --- 0.01631 0.01731 0.01754 0.01845 0.01856 Eigenvalues --- 0.02066 0.02164 0.02296 0.02338 0.02375 Eigenvalues --- 0.02453 0.02618 0.02673 0.02723 0.02745 Eigenvalues --- 0.02813 0.02861 0.03143 0.03356 0.03601 Eigenvalues --- 0.03771 0.04246 0.04327 0.04812 0.05179 Eigenvalues --- 0.05657 0.05905 0.06356 0.06590 0.07016 Eigenvalues --- 0.07390 0.08093 0.08278 0.09966 0.10660 Eigenvalues --- 0.10761 0.11125 0.11296 0.11433 0.11693 Eigenvalues --- 0.11871 0.11943 0.12014 0.12164 0.12755 Eigenvalues --- 0.14309 0.15017 0.15484 0.15896 0.16280 Eigenvalues --- 0.17759 0.17953 0.18204 0.18293 0.19033 Eigenvalues --- 0.19401 0.19577 0.19948 0.20723 0.21588 Eigenvalues --- 0.22647 0.23612 0.24028 0.24724 0.26130 Eigenvalues --- 0.27070 0.27836 0.28222 0.28423 0.30187 Eigenvalues --- 0.31029 0.32002 0.32054 0.34888 0.34947 Eigenvalues --- 0.35211 0.35679 0.36356 0.36688 0.36931 Eigenvalues --- 0.37060 0.37100 0.37448 0.37495 0.37532 Eigenvalues --- 0.37917 0.38013 0.38158 0.38447 0.38556 Eigenvalues --- 0.40096 0.40476 0.40737 0.41419 0.43535 Eigenvalues --- 0.43675 0.43698 0.44526 0.45057 0.46894 Eigenvalues --- 0.47750 0.47988 0.48525 0.49219 0.50863 Eigenvalues --- 0.52849 0.52945 0.53585 0.53840 0.54018 Eigenvalues --- 0.56774 0.62871 1.26941 Angle between quadratic step and forces= 83.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34344 -0.00000 0.00000 0.00000 0.00000 3.34344 R2 3.17660 -0.00000 0.00000 -0.00000 -0.00000 3.17660 R3 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R4 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R5 1.82649 -0.00000 0.00000 0.00000 0.00000 1.82649 R6 2.65765 0.00000 0.00000 0.00000 0.00000 2.65765 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49464 -0.00000 0.00000 -0.00000 -0.00000 2.49464 R9 2.55208 0.00000 0.00000 0.00000 0.00000 2.55208 R10 2.49430 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.72192 0.00000 0.00000 -0.00000 -0.00000 2.72192 R13 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R14 2.52457 -0.00000 0.00000 -0.00000 -0.00000 2.52457 R15 2.19595 0.00000 0.00000 -0.00000 -0.00000 2.19595 R16 2.04427 -0.00000 0.00000 -0.00000 -0.00000 2.04427 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92587 0.00000 0.00000 0.00000 0.00000 2.92587 R19 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 R20 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R21 2.95116 -0.00000 0.00000 -0.00000 -0.00000 2.95116 R22 2.79249 -0.00000 0.00000 -0.00000 -0.00000 2.79249 R23 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63740 0.00000 0.00000 0.00000 0.00000 2.63740 R25 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63760 0.00000 0.00000 -0.00000 -0.00000 2.63760 R28 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R29 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R30 2.58818 0.00000 0.00000 0.00000 0.00000 2.58819 R31 2.60917 -0.00000 0.00000 -0.00000 -0.00000 2.60917 R32 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05105 R33 2.65728 -0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77894 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61844 -0.00000 0.00000 0.00000 0.00000 2.61844 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64702 -0.00000 0.00000 0.00000 0.00000 2.64702 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64866 0.00000 0.00000 0.00000 0.00000 2.64866 R43 2.70164 -0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61637 0.00000 0.00000 0.00000 0.00000 2.61637 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55443 -0.00000 0.00000 -0.00000 -0.00000 1.55443 A2 1.90737 0.00000 0.00000 -0.00000 -0.00000 1.90737 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A5 1.91617 -0.00000 0.00000 -0.00000 -0.00000 1.91617 A6 2.11302 0.00000 0.00000 -0.00000 -0.00000 2.11302 A7 2.25323 0.00000 0.00000 0.00000 0.00000 2.25323 A8 1.95708 -0.00000 0.00000 -0.00000 -0.00000 1.95708 A9 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A10 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A12 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A13 2.21693 -0.00000 0.00000 0.00000 0.00000 2.21693 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A16 1.87895 -0.00000 0.00000 -0.00000 -0.00000 1.87895 A17 1.90908 -0.00000 0.00000 -0.00000 -0.00000 1.90908 A18 1.92255 0.00000 0.00000 -0.00000 -0.00000 1.92255 A19 1.88517 0.00000 0.00000 0.00000 0.00000 1.88517 A20 1.91454 -0.00000 0.00000 0.00000 0.00000 1.91454 A21 1.83691 -0.00000 0.00000 -0.00000 -0.00000 1.83691 A22 1.95695 0.00000 0.00000 -0.00000 -0.00000 1.95695 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.93408 -0.00000 0.00000 -0.00000 -0.00000 1.93408 A25 1.93544 0.00000 0.00000 -0.00000 -0.00000 1.93544 A26 1.84575 0.00000 0.00000 0.00000 0.00000 1.84575 A27 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A29 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 A30 2.07202 0.00000 0.00000 -0.00000 -0.00000 2.07202 A31 2.13920 -0.00000 0.00000 -0.00000 -0.00000 2.13920 A32 2.07050 -0.00000 0.00000 0.00000 0.00000 2.07050 A33 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12860 0.00000 0.00000 0.00000 0.00000 2.12860 A36 2.08157 0.00000 0.00000 0.00000 0.00000 2.08158 A37 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 A38 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A39 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06680 A40 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15367 0.00000 0.00000 0.00000 0.00000 2.15368 A43 2.22806 -0.00000 0.00000 -0.00000 -0.00000 2.22806 A44 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 A45 2.01295 0.00000 0.00000 0.00000 0.00000 2.01295 A46 1.96799 0.00000 0.00000 0.00000 0.00000 1.96799 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A49 1.95036 0.00000 0.00000 0.00000 0.00000 1.95036 A50 2.09879 -0.00000 0.00000 0.00000 0.00000 2.09879 A51 2.23401 -0.00000 0.00000 -0.00000 -0.00000 2.23401 A52 1.99488 -0.00000 0.00000 -0.00000 -0.00000 1.99488 A53 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A54 2.18780 -0.00000 0.00000 -0.00000 -0.00000 2.18780 A55 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A56 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 A57 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A58 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A59 2.10974 0.00000 0.00000 -0.00000 -0.00000 2.10974 A60 2.06902 -0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A62 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A67 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A68 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A71 2.07954 -0.00000 0.00000 0.00000 0.00000 2.07954 A72 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A73 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D2 3.08079 -0.00000 0.00000 -0.00000 -0.00000 3.08079 D3 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D4 3.13744 0.00000 0.00000 -0.00000 -0.00000 3.13744 D5 -2.86443 0.00000 0.00000 -0.00000 -0.00000 -2.86443 D6 -0.76030 -0.00000 0.00000 -0.00000 -0.00000 -0.76030 D7 1.31301 0.00000 0.00000 0.00000 0.00000 1.31301 D8 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D9 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D10 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D11 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D12 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10793 -0.00000 0.00000 -0.00000 -0.00000 -3.10793 D14 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D15 -3.13260 0.00000 0.00000 0.00000 0.00000 -3.13260 D16 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D17 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D18 3.10573 0.00000 0.00000 0.00000 0.00000 3.10573 D19 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D20 1.78168 0.00000 0.00000 0.00000 0.00000 1.78168 D21 -0.33353 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41287 0.00000 0.00000 0.00000 0.00000 -2.41287 D23 -1.31344 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85453 -0.00000 0.00000 0.00000 0.00000 2.85453 D25 0.77519 0.00000 0.00000 0.00000 0.00000 0.77519 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00911 D27 -3.08021 0.00000 0.00000 0.00000 0.00000 -3.08021 D28 -0.00797 -0.00000 0.00000 -0.00000 -0.00000 -0.00797 D29 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D30 1.14853 -0.00000 0.00000 -0.00000 -0.00000 1.14853 D31 -0.97058 -0.00000 0.00000 -0.00000 -0.00000 -0.97058 D32 -3.01489 -0.00000 0.00000 -0.00000 -0.00000 -3.01489 D33 -3.04483 -0.00000 0.00000 -0.00000 -0.00000 -3.04483 D34 1.11925 -0.00000 0.00000 -0.00000 -0.00000 1.11925 D35 -0.92506 -0.00000 0.00000 -0.00000 -0.00000 -0.92506 D36 -0.95408 0.00000 0.00000 -0.00000 -0.00000 -0.95408 D37 -3.07319 0.00000 0.00000 -0.00000 -0.00000 -3.07319 D38 1.16569 0.00000 0.00000 -0.00000 -0.00000 1.16568 D39 -0.04184 0.00000 0.00000 -0.00000 -0.00000 -0.04184 D40 -3.12760 0.00000 0.00000 -0.00000 -0.00000 -3.12760 D41 2.00500 -0.00000 0.00000 -0.00000 -0.00000 2.00500 D42 -1.08076 -0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17956 -0.00000 0.00000 -0.00000 -0.00000 -2.17957 D44 1.01786 -0.00000 0.00000 -0.00000 -0.00000 1.01786 D45 0.10032 0.00000 0.00000 0.00000 0.00000 0.10032 D46 -3.03404 0.00000 0.00000 0.00000 0.00000 -3.03404 D47 -1.94737 0.00000 0.00000 0.00001 0.00001 -1.94736 D48 1.20146 0.00000 0.00000 0.00000 0.00000 1.20147 D49 2.23809 0.00000 0.00000 0.00001 0.00001 2.23810 D50 -0.89627 0.00000 0.00000 0.00000 0.00000 -0.89626 D51 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10972 D52 -0.02717 0.00000 0.00000 0.00000 0.00000 -0.02717 D53 -0.02177 0.00000 0.00000 -0.00000 -0.00000 -0.02177 D54 3.06078 0.00000 0.00000 -0.00000 -0.00000 3.06078 D55 0.05296 -0.00000 0.00000 -0.00000 -0.00000 0.05296 D56 -3.12592 0.00000 0.00000 -0.00000 -0.00000 -3.12592 D57 -3.03383 -0.00000 0.00000 -0.00000 -0.00000 -3.03383 D58 0.07048 0.00000 0.00000 -0.00000 -0.00000 0.07048 D59 3.13790 -0.00000 0.00000 0.00000 0.00000 3.13790 D60 -0.05413 0.00000 0.00000 0.00000 0.00000 -0.05413 D61 0.05299 -0.00000 0.00000 -0.00000 -0.00000 0.05299 D62 -3.13903 0.00000 0.00000 0.00000 0.00000 -3.13903 D63 -3.10806 0.00000 0.00000 -0.00000 -0.00000 -3.10806 D64 0.08536 -0.00000 0.00000 -0.00000 -0.00000 0.08536 D65 0.08471 -0.00000 0.00000 -0.00000 -0.00000 0.08471 D66 -3.00506 -0.00000 0.00000 -0.00000 -0.00000 -3.00506 D67 -0.03660 0.00000 0.00000 0.00000 0.00000 -0.03660 D68 3.05061 0.00000 0.00000 0.00000 0.00000 3.05061 D69 3.06273 0.00000 0.00000 0.00000 0.00000 3.06274 D70 -0.04073 -0.00000 0.00000 0.00000 0.00000 -0.04073 D71 0.08284 0.00000 0.00000 -0.00000 -0.00000 0.08284 D72 -3.11796 -0.00000 0.00000 -0.00000 -0.00000 -3.11796 D73 -3.06589 0.00000 0.00000 -0.00000 -0.00000 -3.06589 D74 0.01650 0.00000 0.00000 -0.00000 -0.00000 0.01650 D75 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D76 3.13505 0.00000 0.00000 -0.00000 -0.00000 3.13505 D77 -3.13204 -0.00000 0.00000 0.00000 0.00000 -3.13204 D78 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D79 -3.09282 0.00000 0.00000 0.00003 0.00003 -3.09279 D80 0.04958 0.00000 0.00000 0.00003 0.00003 0.04960 D81 0.05906 0.00000 0.00000 0.00003 0.00003 0.05909 D82 -3.08172 0.00000 0.00000 0.00003 0.00003 -3.08170 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D102 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.387233D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7693 -DE/DX = 0.0 ! ! R2 R(1,23) 1.681 -DE/DX = 0.0 ! ! R3 R(2,17) 1.347 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3736 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9665 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4064 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3584 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3201 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3505 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3199 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3458 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4404 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3419 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3359 -DE/DX = 0.0 ! ! R15 R(10,31) 1.162 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0818 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5483 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0878 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0927 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5617 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4777 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3982 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3957 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3865 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0837 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3958 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3856 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0903 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3696 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3807 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0854 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4062 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0819 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4705 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4009 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4017 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3856 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0844 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4007 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4016 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4296 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3845 -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) 89.062 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2842 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4114 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3141 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7885 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0674 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1004 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1322 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1834 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2707 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5444 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3014 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0206 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6779 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.9293 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.656 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.3821 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.1538 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0125 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6952 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.2471 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.125 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1204 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.8148 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.8927 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.7537 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.9276 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.9809 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.0172 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.7177 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.567 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6312 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2329 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7446 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9597 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.2655 -DE/DX = 0.0 ! ! A37 A(17,18,35) 117.9709 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.6932 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.4191 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.094 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.4754 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.3965 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.6585 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0068 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.3336 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7576 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4962 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.6707 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7476 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2518 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9996 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.2982 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3476 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3518 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5881 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1539 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.258 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5743 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8791 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5462 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6892 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.278 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0328 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.2032 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8607 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9361 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6355 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0002 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3643 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6398 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1486 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2116 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0126 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9834 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3528 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5164 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0941 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7621 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.1198 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -43.5618 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 75.23 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1228 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6876 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2884 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7956 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2667 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.0712 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0882 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.4849 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3684 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7113 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 177.945 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -2.1347 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.0829 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.1098 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.2471 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.2548 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.5525 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.4152 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5222 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.4829 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.4568 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9291 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.8057 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.6103 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -172.7406 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.4559 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.128 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.0022 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.6649 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.081 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.7888 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.3974 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.1985 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.8781 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -61.9231 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.88 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.3189 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.7479 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.8375 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.5756 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.8389 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.2334 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.352 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.1741 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.5568 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.2475 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.3698 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.0342 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.1019 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.8255 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.0384 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7884 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.1013 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.0362 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8534 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.0789 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.8905 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.8533 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.1773 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0968 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.7869 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.4818 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.3338 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.7463 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.6462 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.6623 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.9452 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1833 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.625 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4528 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.011 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.204 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.8421 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.3856 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.5683 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8287 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4155 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1251 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6307 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8432 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.086 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1117 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.959 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.041 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9682 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7204 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2067 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0578 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9586 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8695 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1141 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.071 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9679 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9454 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0157 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0145 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.943 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9464 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.556287D+01 0.141394D+02 0.471640D+02 x 0.290570D+00 0.738555D+00 0.246355D+01 y -0.436247D+01 -0.110883D+02 -0.369865D+02 z 0.343947D+01 0.874227D+01 0.291611D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.642477D+03 0.952052D+02 0.105930D+03 aniso 0.990950D+03 0.146844D+03 0.163386D+03 xx 0.228847D+03 0.339116D+02 0.377318D+02 yx -0.686194D+02 -0.101683D+02 -0.113138D+02 yy 0.535291D+03 0.793219D+02 0.882575D+02 zx 0.272452D+02 0.403732D+01 0.449212D+01 zy -0.308160D+03 -0.456646D+02 -0.508088D+02 zz 0.116329D+04 0.172382D+03 0.191801D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.64555693 17.82613726 1.30150581 9 -0.45129274 10.85326480 -9.30870327 9 5.58132372 19.16637249 -9.12500960 8 4.93642919 14.55343070 -2.61395957 1 3.15172090 14.18216995 -2.49973768 7 9.86056270 9.79729920 -6.60809645 7 9.39580515 13.52555802 -8.64378854 7 8.95547285 13.80480054 -6.14553889 7 3.05882393 22.10514753 -1.04687957 7 -1.33581087 34.33706958 5.06073367 6 9.93105529 11.09583975 -8.82128948 6 9.23160279 11.56802383 -4.96731841 6 8.21311354 16.21024057 -5.11035033 6 5.34248910 16.32206462 -4.55564322 6 3.78078112 15.69057165 -6.97878856 6 2.28630920 13.51296650 -7.05352802 6 0.97635626 12.96000329 -9.25422417 6 1.01266755 14.57053714 -11.34271145 6 2.54595961 16.69253277 -11.29624538 6 3.91552853 17.17592901 -9.15397871 6 4.57240104 18.89998432 -3.80778296 6 3.75386648 19.70224508 -1.46382470 6 2.67865621 20.37598268 2.93067929 6 2.46737626 22.51804445 1.37245547 6 1.65455701 25.04055919 2.20835755 6 1.12776503 25.55586776 4.75099271 6 0.35806632 27.94583604 5.49384730 6 0.10638510 29.86303179 3.68616584 6 0.63237706 29.36889218 1.13771839 6 1.39967589 26.97399651 0.41583420 6 -0.68891352 32.33102075 4.44470802 1 10.40177272 10.23256165 -10.61355924 1 8.96067486 11.34045037 -2.95671499 1 2.19076154 12.18755208 -5.49533973 1 -0.25041135 14.14432715 -12.91382443 1 4.63830314 20.34919222 -5.25770432 1 2.29215695 20.23313901 4.93313605 1 1.31933520 24.10027989 6.18070878 1 -0.04637082 28.33493755 7.46455280 1 0.43639855 30.85811540 -0.25648613 1 1.80944182 26.57183937 -1.55076604 1 8.72829568 17.66101735 -6.47260710 1 9.21926962 16.53270212 -3.33630316 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.556287D+01 0.141394D+02 0.471640D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.556287D+01 0.141394D+02 0.471640D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.642477D+03 0.952052D+02 0.105930D+03 aniso 0.990950D+03 0.146844D+03 0.163386D+03 xx 0.226098D+03 0.335043D+02 0.372786D+02 yx -0.508264D+02 -0.753170D+01 -0.838015D+01 yy 0.620585D+03 0.919612D+02 0.102321D+03 zx 0.166662D+02 0.246967D+01 0.274788D+01 zy 0.376166D+03 0.557420D+02 0.620214D+02 zz 0.108075D+04 0.160150D+03 0.178191D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RPBE1PBE\6-31G(d,p)\C21H13F2N5 O1S1\JACOL\29-Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Gen Chk RPBE1PBE/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.2006418043,5.357 0805062,7.7226810566\F,-0.3503374442,7.4176591096,1.4707643252\F,2.953 0317126,10.1495780974,4.8139500372\O,2.7305266288,5.9255361772,5.04778 6205\H,1.7858762503,5.7324277874,4.980420599\N,5.1577645977,6.08862692 44,1.6311224887\N,4.9059101972,8.1503457669,2.5250985289\N,4.746083524 8,7.1993200012,3.4705427902\N,1.883083553,7.7276184192,8.746274549\N,- 0.1058745626,9.1471950213,15.9421565525\C,5.1512234718,7.4340394684,1. 4439266796\C,4.8945652539,5.9802360598,2.9201738856\C,4.4147396649,7.5 489578629,4.8279871411\C,2.9150621782,7.3169978054,5.1352315266\C,2.01 45986249,8.0944742511,4.1235192419\C,1.193857471,7.3910486754,3.236696 5199\C,0.433592913,8.1053476325,2.3233964589\C,0.4166203234,9.50090911 37,2.3074205075\C,1.2563432053,10.1983435123,3.160842336\C,2.045555128 8,9.4862671911,4.0245078905\C,2.5634379051,7.8420884673,6.4710094772\C ,2.2065534921,7.1216163546,7.5934714263\C,1.7690286274,5.5045909411,9. 3406015401\C,1.6430338647,6.8511660823,9.7255408898\C,1.2705267746,7.3 209710425,11.0683136428\C,1.0694136103,6.4278157835,12.1286343531\C,0. 7153391374,6.8933262812,13.3847663732\C,0.5580937565,8.2691084008,13.5 958870713\C,0.7589071706,9.1716100355,12.5424716196\C,1.1122274719,8.6 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